,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,ld50_mg/kg
0,0.5750027123507653,0.9395569311962836,0.0467982343276786,0.2578012659254009,0.6144400451551809,0.0599401723330797,0.0122680849593465,0.0934789806806165,0.3488954613948578,0.4150811962432251,0.102338167254634,1.0,0.5941724039460285,0.3562643626658472,0.2080210801877702,0.9452696582630424,0.0411552836395991,0.5079030426365786,0.04245972593883,0.2124812945821278,0.856072904325151,0.1668744273164301,0.0667078136620505,0.4901804893119758,0.2784630080894795,0.0772422090462861,0.0348351136132057,0.4879708299373964,0.1500451900702308,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,2,2.363038264,2642.9999987427636
1,0.602402202749307,0.7280978746744173,0.0110691027138304,0.3543239268849795,0.435993027848801,0.0,0.0108987597477435,0.0143113477691795,0.3530621008867057,0.3328451913745031,9.134120781371808e-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)cc1,1,3.051721558,199.99999991492575
2,0.1825868572959748,0.7765066464993966,0.0,0.2255164215158685,0.4832954519524386,0.0,0.2095120282163598,6.257541731269304e-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,3,2.099529636,7499.999999345352
3,0.4422711220796014,0.7280847242326733,0.0104119242265286,0.2890292005166313,0.3993929781233188,0.0235816948864559,0.0111934385937789,0.0060968568336358,0.3473058889956966,0.3923350448600213,0.0492224791221697,1.0,0.4960293228111505,0.3570422951319597,0.1710030954837681,0.9490438122307288,0.0,0.4152650033128394,0.0094466694204486,0.0302896683678868,0.8565178388066699,0.0094099417609976,0.0121326400183145,0.1157942418757433,0.0256924896526316,0.0060459814369954,0.0348392965495539,0.4879543205487018,0.0,CC(=O)OCc1ccc(C(C)C)cc1,2,2.122516418,1449.999999781516
4,0.5742296897736205,0.9377176368920532,0.0129456244185355,0.2517524872432189,0.4576401835974998,0.0243535917590549,0.0110572209483499,0.0382298896824319,0.3524377960261999,0.338224985082961,0.0462540967518062,1.0,0.5147229370751136,0.3571846634947825,0.1467689129368131,0.949700160587828,0.0055595223406923,0.3751165369356242,0.0117454787090749,0.0545211208581261,0.8535876791975637,0.023337030188035,0.0189065831335825,0.1399153026723688,0.017271424783737,0.0217539019827372,0.0347607289265302,0.4881987331906204,0.06590512317011,COc1cccc(C2(O)CCCCC2CN(C)C)c1,1,3.062649595,228.00000013379398
5,0.996523600611188,0.9361528694056436,0.002565371444407,0.1188470768272109,0.5008139235718065,0.032587057488373,0.1356457940005733,0.0324965859004493,0.3524231235213531,0.464846521906428,0.0331269072643577,1.0,0.6416644836306781,0.357245406419675,0.2237816908687842,0.8492505543051961,0.0116527067245972,0.4942191883329878,0.0114150248738348,0.0714648214917244,0.9966173916928548,0.0341828646748677,0.0381031044089848,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.1745017017498017,0.4131884715067934,0.1116904767350705,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,1,3.27989498,185.00000000495766
6,0.5769653318430941,0.5058446587882522,0.0094182386824758,0.2909030953124344,0.2013510263114029,0.0,0.0660242813417346,0.0060065829364983,0.3252552612158697,0.3011928903202158,0.0095658209163945,1.0,0.6830028684841003,0.3622974692924782,0.2363426109655969,0.975464565930426,0.0,0.5011112238224054,0.0085451051525655,0.0538131216151038,0.7230242594819504,0.0,0.0111721407005745,,,0.0,0.2040017793217354,0.5348788640094352,0.210294803644715,N#CCCCl,0,3.95194433,9.999999992722465
7,0.5753318401365439,0.7288597091668787,0.0113224727330311,0.3181836736687222,0.4741237885307822,0.011719501361781,0.0109365424721399,0.0447220032019819,0.3524377772813519,0.3368734146674534,0.0097486974477096,1.0,0.5484900430845653,0.3572623747826111,0.1746703968208154,0.9500957083576071,0.0,0.3750843206692288,0.0102728040085486,0.1130048436844018,0.8535879731240424,0.0155408083777263,0.0271390195449185,0.1429136279829037,0.011514283189158,0.011453671630525,0.034757196332493,0.4882210922288955,0.1869262776401742,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,2,2.7453229080000003,513.0000001297137
8,0.5732471548904654,0.934972717118674,0.0219640135394603,0.2654195277726504,0.4382092329797765,0.0243535917590549,0.0074374019974473,0.0308602986671941,0.3524241178757178,0.2854244034975182,0.1139679742420993,1.0,0.4754536332656434,0.3606691361924221,0.0931761274237451,0.966881780215357,0.0,0.4963449234631115,0.019927803020779,0.0531349561731652,0.8532395298903261,0.0,0.0177667743734224,,,0.0,0.034757155686739,0.4882129034279159,0.0582606720275109,CC(C)(N)CCCCCCCCCCOCCO,2,2.146855163,1850.0000014167194
9,0.9956565017857776,0.7401201497329973,0.0271383044003246,0.2928833571095253,0.5109279389452517,0.0578830501061423,0.0110914238692049,0.018946063281924,0.3253564346212371,0.4464864854927198,0.0484803835295788,1.0,0.620160796707343,0.3572227284972981,0.2227886875079801,0.9499514113211656,0.017757845123953,0.3946020824103563,0.0246224026148955,0.0,0.99519367514684,0.0248015434555316,0.0376187496876974,0.2321794640576862,0.0731219213435424,0.0112819549522427,0.0608287897924497,0.4132594900928049,0.0416876443250195,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,3,1.678070196,7500.000005543799
10,0.1781407848611749,0.5222801788586133,0.0,0.2272707959989723,0.2363822512865371,0.0,0.2092158791973547,0.0108387911922089,0.3524158986597702,0.2456967593754581,9.134120781371808e-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,1,3.537819095,62.00000001046061
11,0.4422698314768452,0.7299074753727677,0.0104119242265286,0.3202525704477021,0.3806334723230264,0.0235816948864559,0.0094477029914151,0.0127756549743119,0.349106670410821,0.4113960101788743,0.0496900265284907,1.0,0.4835546276133731,0.3586007711607225,0.1379731622325373,0.956580669337003,0.0,0.4145876265442585,0.0094466694204486,0.0243809785274503,0.8565235392652064,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392752539858,0.4879543503098823,0.0,CC=C(C)C(=O)OCCC=CCC,3,1.385637251,7499.9999995694825
12,0.4422542713676991,0.7580751092814578,0.0147667214315406,0.2901662913345469,0.387446552657737,0.0244962839219488,0.066121355063804,0.0112589689847476,0.3473033805069841,0.4034440892968585,0.0095658209163945,1.0,0.707796367603286,0.3572413339702593,0.3550495740402676,0.9495904597897517,0.0059250464290919,0.5812886556753852,0.013397747885275,0.0463115495032625,0.8556540901932567,0.0181055276248427,0.0288193607330715,0.0964725522217488,0.0737783374074686,0.0045344860777466,0.2040193800326933,0.4879530128774894,0.0,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,2,2.209310143,1478.9999994208622
13,0.574283262080787,0.7561779255290875,0.0164571745283952,0.3253791180635208,0.4241705257524198,0.0235816948864559,0.0112150679668765,0.0275952991795248,0.3489951205865903,0.4636332275840243,0.0205244918101572,1.0,0.5833268073661662,0.3569850859693752,0.1620913307778862,0.9487823001956588,0.006048062309157,0.4601446799754672,0.0149314847075303,0.1173764922128138,0.8566160437134703,0.0160413042753415,0.0252093735971901,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.0348394372792101,0.4879538933586979,0.1507939968627223,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,0,4.2007879830000014,13.99999999004679
14,0.4422902009185605,0.7401140494328547,0.0184207921772006,0.2929158450647942,0.3996730999875173,0.0362157852837298,0.0660689938734582,0.0174293772923597,0.3472923138555056,0.4486029448394258,0.0193148488112453,1.0,0.6876710365231548,0.3574575441409563,0.2802925737251874,0.9507417454734328,0.0119837555257806,0.3971065892690547,0.0167130619062157,0.0219728006738215,0.8556803958228499,0.0161929921688284,0.0295532522331572,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.204010573809602,0.4879370312569088,0.0,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,2,2.532970595,689.0000004863866
15,0.4423405375656968,0.7403183294424392,0.0177200657178487,0.3381493776399872,0.425868486508018,0.047020697610018,0.0111739900940593,0.0196425387308835,0.3491435283890157,0.4553623732671704,0.0103079165089854,1.0,0.564578426954179,0.3570596411246671,0.224281065390677,0.9490719804992792,0.0,0.4134698181286256,0.01607729746233,0.0265811120099755,0.8565632580392998,0.0272792281255062,0.025710935618,0.1419661078890307,0.0305022958324329,0.0126407582727362,0.0348451065984149,0.4879225587531743,0.0,CCOC(=O)C=Cc1ccc2c(c1)OCO2,2,2.366056309,948.000000582277
16,0.4422695962549001,0.7092433207551867,0.0104119242265286,0.2866460825881871,0.2761059578687784,0.0235816948864559,0.0063356986477647,0.0122672651412479,0.3491501238227025,0.3917860382908188,0.038263808228407,1.0,0.5453926297511543,0.3615647245863221,0.1524673386776728,0.9710625262549364,0.0,0.4117019228626933,0.0094466694204486,0.0280895348853616,0.8565460324644394,0.0103605389184842,0.0122406937051595,0.0365114503477506,0.0072535438822354,0.0180614369343297,0.0348392583792943,0.4879544539218575,0.0,CC1CCC(=O)O1,3,1.056025155,8800.000007546942
17,0.595629736725533,0.7391798342109024,0.0113541439854312,0.297037483782654,0.2764992474443263,0.0,0.0660270728178169,0.0103709377474063,0.3543473061418574,0.3408558481375094,0.0103079165089854,1.0,0.6952559932403728,0.3597116790634923,0.2405171872106252,0.9619856981509914,0.0,0.5700192283046912,0.0103015391246565,0.0,0.7152170741810051,0.0103605389184842,0.0187555424009999,0.0182557251738753,0.0145070877644708,0.0149901651543915,0.2040017811004658,0.5276571307621701,0.3493769466993858,Cc1[nH]ncc1Cl,1,2.492484736,375.0000003136741
18,0.3445527556113352,0.7107685379741382,0.0,0.3037635572428725,0.3198848875664945,0.0,0.0660266063096342,6.257541731269304e-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=Cc1ccccc1,3,1.425750486,5200.000002703496
19,0.4407155123929365,0.9361167887525972,0.00730814149132,0.2377067947514915,0.341036579774057,0.023439002723562,0.066545142352409,0.0231040936309761,0.3532192782058219,0.3926672447490767,0.0341925453100348,1.0,0.7213911127701823,0.3624547668178911,0.2588667284518378,0.9753346463335314,0.0100078064417529,0.5229243773330434,0.0066306280418814,0.0,0.8540546853777774,0.0207210778369684,0.029957221030319,0.0182557251738753,0.0072535438822354,0.0128254634190825,0.2040281768980705,0.4882026673736481,0.0,CC1COC(C(Cl)(Cl)Cl)O1,1,2.732960597,379.9999999691671
20,0.4413992175668633,0.7110838125251034,0.0067578534808685,0.3144692399367921,0.3938450827175018,0.0118621935246749,0.0102637736431244,0.0059087712177403,0.3472847113247959,0.3150925088467545,0.0599066018296624,1.0,0.4404498856054729,0.3579742916465335,0.1423386076392617,0.9535825529485464,0.0,0.5257428834921571,0.0061313553995079,0.0,0.8556385029131773,0.0,0.0056160026405267,0.0861409645211811,0.0086357123918685,0.0,0.0348050583382392,0.4880211599075781,0.0,CC(=O)C=CC=C(C)CCC=C(C)C,2,1.630674788,4501.0000012415785
21,0.581834723406627,0.7574058597093181,0.0445693699400225,0.1184873131627869,0.4965039150913704,0.047943282335298,0.1356452179814393,0.0211908945841366,0.3468509031661549,0.5009327682676431,0.0678968903530615,1.0,0.6878191973859238,0.3571504391635141,0.2010440853891723,0.8493842273438937,0.0263260815898095,0.4638618175388639,0.0495249726118424,0.0760449682155452,0.9953583182947296,0.011912857576339,0.055466099779181,0.1320059201713933,0.0980736670750325,0.0045344860777466,0.1745017010550711,0.4852275401809138,0.1056009792704829,CCCCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.384620361,146.99999987024745
22,0.5759848427774605,0.7403018847684301,0.0318137730358874,0.3220631421800526,0.4150083225668366,0.023439002723562,0.0109192730026109,0.0194445962588089,0.3473632322952716,0.3853590049204059,0.0097486974477096,1.0,0.6475142568860818,0.3572508525343806,0.1934751128207452,0.9500029889393844,0.0,0.3835312857403469,0.0288644241303137,0.0286317194552897,0.8538277107855222,0.0230495558237507,0.0313665194805756,0.1236923123516831,0.0305022958324329,0.0097704595929938,0.0347636219146804,0.4881867204667703,0.2232306522352916,N=C(N)NCc1ccc2c(c1)OCCO2,2,1.907540893,2564.0000014262832
23,0.5751769513381217,0.7715614019532191,0.0122528157722836,0.300896883897558,0.4311465930923073,0.0,0.0117213027315239,0.0046793881286322,0.3526838491267062,0.3433495390749581,0.0578631915832049,1.0,0.4883884173433666,0.356608035735086,0.1784464103126765,0.9469751842974586,0.0,0.440908708914755,0.0111168980442161,0.1261198527827194,0.7172388581578067,0.0642953057021609,0.013322256592029,0.2076410313016901,0.0768312661215753,0.0387696009951784,0.0176119747252957,0.5353122865303943,0.156729214280146,CCn1c2c(c3cc(N)ccc31)CCCC2,1,3.034381299,197.99999998594353
24,0.442279295098297,0.7612492864474617,0.0184207921772006,0.294845729026487,0.3881492247989746,0.0362157852837298,0.0660677595227834,0.0184461569584878,0.3473180651851188,0.4418589029585293,9.134120781371808e-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,3,1.514265308,6764.0000031230375
25,0.5740455038144885,0.939139464695711,0.0209544923692076,0.2424402659707185,0.4987602731703788,0.0369876821563288,0.0115088964032153,0.0470204609758356,0.3417742218100487,0.3886500518628262,0.0539597144001994,1.0,0.5536223829619971,0.3568702985876622,0.205065422760825,0.9481610212586272,0.0060587090966886,0.3922445288593247,0.019011871194842,0.1289807235806429,0.853723165676729,0.102325616836845,0.0264447055440349,0.2937047070615765,0.1700616527906663,0.0443920536426887,0.0347636426162454,0.4882052391856223,0.0614079211192663,C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,2,2.432594269,1149.9999991824852
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97,0.5769776866896554,0.9356675675869442,0.0107009244046794,0.2575086590209086,0.4978311160886998,0.0,0.0125560212981058,0.0258805895575799,0.3253975801180682,0.3289825070249422,0.0489479309358998,1.0,0.4624442244690809,0.3558620474724001,0.1768186348733415,0.9432756436019212,0.0,0.5017405037096005,0.0097088773549325,0.0,0.7231007256275619,0.0220989586662641,0.0124121545065314,0.213587663873106,0.0318070413705537,0.0112819549522427,0.0177829967965747,0.5348754108742184,0.0973482337567538,CC(C)=CCC(C#N)(CCN(C)C)Cc1cccc2ccccc12,2,2.602710945,799.9999999218178
98,0.5749600925544833,0.7469425136558945,0.0268572220352738,0.2902115344068384,0.4040415210990261,0.0243535917590549,0.0109329525419974,0.0174823222339873,0.3526531911153099,0.3881764451689284,0.0289722050511413,1.0,0.6290768411273027,0.3572222516889826,0.2010306526158975,0.9499516194100732,0.0,0.4063737283584792,0.0243673784594385,0.0529704682847307,0.8537215507874399,0.0289093890106091,0.0253130990196582,0.1143027590605116,0.0673185671052542,0.0081038343200477,0.034756939572351,0.4882142303135329,0.1691670920653146,CCC1N=C(O)c2cc(N)ccc2O1,2,2.00733225,1889.9999999786367
99,0.4423417177936919,0.9378054063921244,0.0156139274332429,0.2516105316312984,0.4415382989230062,0.0345101948086376,0.0105489430732599,0.0060968568336358,0.3491515295600747,0.4173267190332132,0.0579548632381597,1.0,0.5243848211777805,0.3577396281782907,0.1987244297887999,0.9524172869911692,0.0,0.3681247826624774,0.0141664122411594,0.0724089952772026,0.8565829897058254,0.0740887701967468,0.0193410669688366,0.1328992960560521,0.0737783374074686,0.034533556990424,0.0348443075641061,0.487911728110233,0.0,CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1,1,2.928259385,273.9999998955452
100,0.5756718460543897,0.7498890106890453,0.0111126506858805,0.2980276714619145,0.4949494922703967,0.011719501361781,0.0660274764589657,0.049456578597841,0.3545089495882886,0.3768541345962485,9.134120781371808e-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)CC1,1,3.336651875,150.99999987223737
101,0.9956564008644724,0.9379993953842576,0.0437538351907203,0.2603891076201193,0.4699742092745919,0.0581684344319301,0.0110292721980479,0.0242727063985627,0.3472294622538076,0.4179833019691857,0.0267459182733686,1.0,0.756153344013331,0.3571831146147614,0.2595403074318064,0.9496938350226964,0.0350438164651972,0.3937265405916159,0.039697562902965,0.0524282837148027,0.9951929000645204,0.0646190401766794,0.0493516687627837,0.1383335653980118,0.1023021666485004,0.0235344615015765,0.060828782585201,0.4132595032645632,0.1796953391316725,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,2,1.901889366,3499.9999996947945
102,0.3459284486269689,0.7477418571780463,0.0,0.282762814501782,0.269368765127937,0.0,0.0663338046499605,0.0060065829364983,0.3524582555571431,0.337380920831937,9.134120781371808e-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,1,2.710868959,350.0000002785339
103,0.4399137855826378,0.7300078522422845,0.00365407074566,0.2270818408873774,0.4819285063456652,0.011719501361781,0.2091794570450011,0.0121294814454369,0.3524354144837957,0.3068277807930828,0.1133175503044632,1.0,0.4673335281387656,0.3570264741908531,0.1529480214811897,0.9489603274596442,0.0,0.5004690037670279,0.0033153140209407,0.0522213511292172,0.8533591697868113,0.0136396140627531,0.0125040528362433,0.2202726395924422,0.0349164124699611,0.0282603357094624,0.5908965433666936,0.4882403538024846,0.0,CCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1,1,3.167164862,249.99999986169786
104,0.5747257986422423,0.7452693061772258,0.0250717551812189,0.2869271122075691,0.4769620921946238,0.0354247838441305,0.0660274319015801,0.0162971983125401,0.347309044370877,0.4080077802084656,0.0190403006249754,1.0,0.6458172670426007,0.3571356801066875,0.2804123102603141,0.949514635915251,0.0117990747112911,0.397487569871631,0.0227474362888597,0.0463115495032625,0.8558893264968966,0.0491954466717532,0.0309887250142247,0.2212781064145856,0.1191904393829818,0.0195013168733187,0.2040017866229073,0.4879108741694231,0.0622377649286402,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1,3.4077350460000004,118.00000002885801
105,0.5774393544550216,0.7549593324077366,0.1879015815831666,0.2780304691620113,0.743011815728951,0.155752309565972,0.0128479257924027,0.1836606792698013,0.3470118510318312,0.428863869940453,0.2049811144302925,1.0,0.6399333916964965,0.355906273755858,0.1964394830927878,0.943491645586577,0.1256613391780008,0.5092721202944419,0.1704818519782329,0.3245376839025138,0.8574595092469934,0.1140409285941583,0.1876989469746894,0.0,0.0,0.0778680146336566,0.0349169037125883,0.487970734727074,0.218261260644173,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,0,4.422424363,49.9999999784857
106,0.5815821433080861,0.7505692006475094,0.0390110651438072,0.2964440756995629,0.4972905013742261,0.0476246821355519,0.0660681453212563,0.0242324259136788,0.347212582988908,0.4681098684556362,9.134120781371808e-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-],2,2.351577074,1642.9999995453636
107,0.4394238040870308,0.7454563849559371,0.008008867950672,0.2832724589533921,0.3607578458841398,0.0126340903972739,0.0112357207842105,0.0052246875684245,0.354848712520948,0.3013912643429771,0.0375217126358162,1.0,0.4710602384416982,0.3570041771776668,0.1856911349071873,0.9488534943610988,0.0,0.5933852929118619,0.0072663924857671,0.0,0.7113065773276278,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0171531585732289,0.0347353360068247,0.4883122731926418,0.0,OC1CCCc2ccccc21,2,1.961347841,1620.0000006116322
108,0.4394278580863251,0.7399547315271453,0.008008867950672,0.3368837067294215,0.3574804429591109,0.0126340903972739,0.0114889400420812,0.0052246875684245,0.3416239066962643,0.3401126534297655,9.134120781371808e-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)c1,2,1.725424105,2750.999999666955
109,0.576977293095237,0.9379842551483834,0.0107009244046794,0.2519930713451678,0.5367304200170668,0.0,0.0126285677066846,0.0248638098914518,0.3253947425859624,0.3384350681321119,0.088330040955405,1.0,0.4465322205818661,0.3558333110371447,0.1644812788596669,0.943138961556926,0.0053748415262029,0.5033951331599876,0.0097088773549325,0.0858951583658691,0.7231033229821555,0.0208601163312768,0.013140832860238,0.2898689705816973,0.0502005168008792,0.0112819549522427,0.0177830049187228,0.5348755403629808,0.0824505926582678,CCC(C)C(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12,2,2.701811829,800.00000090626
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111,0.5740440571805665,0.7051351207926374,0.0253092895742195,0.3161716165282418,0.3345352372290951,0.0379022711918217,0.0038051203028196,0.0603865407668157,0.3524258177424204,0.2662046665402373,9.134120781371808e-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,3,1.431014583,5529.999995507554
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113,0.4422894203654421,0.7457227885334955,0.0184207921772006,0.3036447214866825,0.422352217634805,0.0362157852837298,0.0109262787346535,0.0179377671254238,0.3491424439140621,0.4306274356483046,0.0482058353433089,1.0,0.5163809902731549,0.3572517151874265,0.1677935690507648,0.949994485951909,0.0059250464290919,0.4148411660733153,0.0167130619062157,0.0,0.8565243537760817,0.0115556796277628,0.0183787427740552,0.1047029858151132,0.0345428495674741,0.0060459814369954,0.0348409058174329,0.4879419947266383,0.0,CCCCCCOC(=O)c1ccccc1O,3,1.47184694,7499.999998618925
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117,0.5764434324645384,0.9412359470989492,0.0540707456600486,0.0315730405829645,0.5175473099253024,0.0679899123434873,0.1359127952778343,0.0446454900836287,0.3467560031381969,0.4490038618490841,0.0175316273635084,1.0,0.795702797932586,0.3572646702508815,0.259029075436826,0.8463979222765822,0.0267196045658405,0.3932393436892957,0.0520680303873852,0.0265388823119662,0.8566980181534726,0.0223336805018066,0.0760606428110579,0.1228207113137958,0.079828248546726,0.0091875655461438,0.2040017916671634,0.4878739394267647,0.1866809610280541,CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1,2,1.994410968,4201.999996655154
118,0.5742340719266934,0.9377953035029593,0.0767671569112611,0.2485655715454328,0.6300902998816215,0.1572118472064056,0.0086892348142838,0.1493167354021219,0.3488879917506116,0.4038188979251905,0.2644832032253054,1.0,0.5444607860170348,0.3599491789573003,0.1324126124483919,0.9630429444592034,0.106737835693745,0.4161449373843611,0.0696503295558628,0.1632929622320866,0.856773128194281,0.0347119811141444,0.0874069842693226,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348941446143825,0.4878903765239974,0.0246929914711907,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,3,2.0627482930000003,6351.999999127235
119,0.5746157488959669,0.9354226453512542,0.0255864130327203,0.2562961226925477,0.5631123103220901,0.0582548836062959,0.0112015401308703,0.0569301367671042,0.3488887565274592,0.4229305746343332,0.0875879453628142,1.0,0.5298213265140509,0.3572409919315668,0.1564729954147767,0.9500060213637695,0.0,0.3810390787731211,0.0232143819256119,0.024880933399369,0.85660909763523,0.0188198835219952,0.0393712492469778,0.2759671480239802,0.067671545291844,0.012091962873991,0.0348467224725487,0.4879094851649583,0.0758813511670047,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,2,2.4670679,1650.0000011407715
120,0.9965233097273318,0.936151620803074,0.0341574457134939,0.2753583066631613,0.4355714904235552,0.0569486449372152,0.0660272395559927,0.0100163783928855,0.3468508420700087,0.5022100861875933,0.009205005846731,1.0,0.9086632232426172,0.3572279060896204,0.360683659104106,0.9498980361692858,0.0377021507809503,0.5249669208985883,0.030990822722293,0.0530777646239325,0.9967220329490512,0.0129655703950146,0.0588458842597773,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040017856919916,0.4131883010415274,0.1482766452568349,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,2,2.46376459,929.9999993889836
121,0.4423383131528406,0.7532138726759728,0.0171697777073972,0.2655787151401303,0.4869593690432137,0.0354438884111308,0.0115088546380115,0.0119430526340635,0.3489167127997707,0.4231804642113169,0.0372471644495463,1.0,0.5122865029449145,0.3569573495612266,0.2473944465099567,0.9486263090252266,0.0117990747112911,0.44554874531012,0.0155780248199565,0.0258894014028364,0.8566731453282299,0.0466501927272756,0.0187490426842344,0.3199630425829779,0.1806189509641986,0.0264055058649951,0.0348439990796067,0.4879132213345415,0.0,O=C1Oc2ccccc2C(=O)C1C1CCCc2ccccc21,0,4.040589713,26.6249999759534
122,0.5736533570124764,0.9410150683736752,0.0485480710227834,0.0319095466580263,0.4743469590377516,0.0562513064147059,0.1359210639318983,0.0197683940281342,0.3455512263746969,0.4368267155997659,0.0169724083022326,1.0,0.7954040839734526,0.3572376865995326,0.2745652246706088,0.8463197895958027,0.0207332071911077,0.3680655504425765,0.0470573445160826,0.0,0.8558341677292262,0.0199438102859723,0.0546914954462257,0.1431534884027262,0.0841173820100242,0.0105804675147421,0.2040017891898428,0.4878740812950199,0.1113483817463158,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,2,2.096252666,2649.999999152379
123,0.5740450485252582,0.9379594485563368,0.0153486806943922,0.2564920057118174,0.5194795855667093,0.0353011962482369,0.0112834571411372,0.0442556875891272,0.3491638607902094,0.4027913259823997,0.0469961923443971,1.0,0.5256097276443032,0.3571597110992565,0.1814305663431338,0.9496154902612008,0.0053748415262029,0.4107150650331674,0.0139257556437563,0.0286317194552897,0.8565404412985773,0.0226430056789452,0.0264601650429842,0.1591137685090178,0.0079835580652687,0.0261298989761007,0.0348413503967132,0.48793942083919,0.0517679455584633,CCOC(=O)C1(c2ccccc2)CCN(CCOCc2ccccc2)CC1,1,3.111926004,283.9999999267662
124,0.4414322965492276,0.9579284586811524,0.0227755893822126,0.2430623439349857,0.5964594818969349,0.0371303743192227,0.0118593315148219,0.0285738121351881,0.3490483535177162,0.3330700226433368,0.1581688776583744,1.0,0.4466095410649738,0.3571296715927551,0.1581391019489282,0.9494738709582844,0.0114335506228915,0.5273172827129455,0.0206641403710421,0.0236892679203112,0.8556455852344393,0.0788817229342291,0.0174872139958682,0.3080914258903713,0.0603798590881503,0.0698564778080558,0.0348079880465395,0.4880067521296566,0.0,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,3,1.767027056,10001.000006535909
125,0.5815830068915118,0.7362052469099739,0.0617866545260199,0.2633037326365106,0.5160716169058783,0.0847550564547747,0.0662862180352735,0.0510790609894936,0.3468392017831664,0.4245923038999147,0.0440988293484375,1.0,0.749695422479554,0.35722383422524,0.2455610356672824,0.9499643349621546,0.0587607727762846,0.4131076552737993,0.0560586196368599,0.0530777646239325,0.995202076829862,0.0084593446035109,0.071373431050774,0.1920318655335213,0.0999867740270736,0.0060459814369954,0.2040149937864023,0.4852822163005886,0.0931224702573841,O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,3,1.707472698,8299.9999942516
126,0.5761644164913882,0.9374214354048868,0.0678200281082365,0.0312697565231577,0.4748019426218525,0.0836879647390972,0.1357456170780326,0.055125217992255,0.348690114204123,0.5313670816369718,0.0363019469481683,0.7822321227991782,0.7542580828494367,0.3601108852441012,0.2147370589635964,0.8696086888707991,0.0498460501350891,0.503515102225673,0.0650563028681237,0.0536485676304989,0.8559672008995958,0.0514628331553362,0.0746436293138638,0.0799722170897986,0.086051131112037,0.0242831473266765,0.1650846307168432,0.4879527861025321,0.1254865714921334,O=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1,3,1.431607651,12000.000005762773
127,0.5957506463302853,0.7607345376804802,0.0292167303390803,0.3347280262828547,0.4154975432506111,0.0,0.0110042944032782,0.0150979397516211,0.3490765450186699,0.450957634906501,0.0103079165089854,1.0,0.6493336710264708,0.3571873494676417,0.2354338280815938,0.9497767465120888,0.0,0.5199508222823681,0.0265081446094717,0.024338748829441,0.8556885268224638,0.0226520656457604,0.0320495170509075,0.082642462193409,0.0456588129002588,0.0094147586074179,0.0348054126841595,0.4880197443142944,0.3283610720088992,Cc1nnc(-c2ccccc2)c(=O)n1N,2,2.18689191,1315.000000842052
128,0.4413987932768688,0.7108406848341687,0.0067578534808685,0.3153982540834163,0.3327143809122252,0.0118621935246749,0.0095459807911298,0.0059087712177403,0.3473184112710508,0.2889164054843206,0.0591645062370716,1.0,0.4448694091230672,0.358524239416546,0.120525499581774,0.9562929228318354,0.0,0.5191668446053322,0.0061313553995079,0.0280895348853616,0.8556366502639452,0.0,0.0056117147791084,0.0539591394899582,0.0036267719411177,0.0,0.0348050470490429,0.4880211931097429,0.0,CCC(C)=CCCC(C)=O,2,1.597334833,3543.9999965842044
129,0.3453917152167398,0.7621084202836448,0.0,0.2858085839191605,0.3579782619818704,0.0,0.0662192854267607,6.257541731269304e-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,2,2.365104758,1079.9999989721555
130,0.4422697548307364,0.707825406171525,0.0104119242265286,0.289924830081671,0.3500410104895066,0.0235816948864559,0.0660244022326579,0.0187196624934976,0.3491257229809972,0.3895405783332828,0.0482058353433089,1.0,0.5636621810776156,0.3614435116692909,0.1405758011930128,0.9704314420794776,0.0,0.4098508540814782,0.0094466694204486,0.0538131216151038,0.8565173256614566,0.0,0.0178113748740885,0.0310694430434283,,0.0,0.204001781708568,0.4879543861599574,0.0,CCOC(=O)CCCCCCl,2,1.598,4508.425513306069
131,0.4423595854983337,0.9363656058412552,0.0251786456580692,0.2688353885219442,0.4817718548676349,0.0480779788084048,0.0660274542873695,0.0227671832597233,0.3472272070137224,0.4414732560957376,0.0287893285198262,1.0,0.5967364017475436,0.3570195724452348,0.2528021689838102,0.9488156570069164,0.0114845687697843,0.3958093435009568,0.0228444173057236,0.0706502983327036,0.8558774636544249,0.0209656213887604,0.0296242703111835,0.2071423152706452,0.0563187643181104,0.012091962873991,0.2040017870375662,0.4879086970362449,0.0,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,2,2.409336772,1242.0000013711758
132,0.4422981101336032,0.7524437941753692,0.0264296601278726,0.2185759885049036,0.4901210068676964,0.0488498756810038,0.4200767411148953,0.0164210811358595,0.3472552910132449,0.403309853278319,0.038731355634728,1.0,0.6259285610396146,0.3571727721031111,0.2774966674196769,0.8652752125598963,0.0059250464290919,0.4144995510607639,0.0239794543919828,0.024338748829441,0.8556731742703498,0.0303398809217859,0.0358726970228724,0.2168615450623963,0.1448006536426347,0.0097704595929938,0.9999650954899796,0.4879303448724379,0.0,CC(C)c1cc(Oc2c(I)cc(CC(=O)O)cc2I)ccc1O,0,4.998484567,5.399999995523197
133,0.5741058627398139,0.9367875994869942,0.0128031037827352,0.2564414849890827,0.4674062912988069,0.0118621935246749,0.0112224941599404,0.0298185098438401,0.349131684770483,0.3426924644479439,0.0760700554077758,1.0,0.5197749648395479,0.3569952712090382,0.1638791588798533,0.9488617885990812,0.0,0.5408395290193424,0.0116161706865896,0.07720192077497,0.8556423547417817,0.0683814489963591,0.0199976835613591,0.1299535920062975,0.0479013483916122,0.0782397911278958,0.0348051479043143,0.4880207462887541,0.132681263665666,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,1,3.028654168,255.00000000537915
134,0.575210585962225,0.942369738897358,0.0491419070052851,0.0306730020953253,0.5407835598828012,0.0775598206070328,0.1359579658034501,0.0444157703049743,0.3467814559948851,0.5708936049623695,0.0167895317709175,0.8139537385034717,0.8497132165574101,0.3585261012746853,0.2868378266352707,0.8448893292456968,0.0292318514959078,0.4744365635718455,0.0612632675418903,0.0579415382563476,0.8559918387091418,0.064408745481659,0.0920115974858832,0.142687019251116,0.1194087072819421,0.0850608171899991,0.2040018009094512,0.4878999193987353,0.1290110640841497,CN1C(C(=O)Nc2ccccn2)=C(OP2(=O)OCCCO2)c2sc(Cl)cc2S1(=O)=O,0,4.691851218,9.999999998665416
135,0.9958086912688466,0.9400724947922556,0.0330449929729408,0.0313329046937242,0.4449712135814757,0.0670475114847729,0.1359123810553163,0.0255838676779885,0.346522297420212,0.4508942617421886,0.0197823962175663,1.0,0.800978333164305,0.3572274674795561,0.2350525424842145,0.8464672509190946,0.0385896194950293,0.5444521730983578,0.0329915051813006,0.0,0.9953493830768314,0.0160413042753415,0.0484840731709377,0.0784956059228996,0.088255949006193,0.0045344860777466,0.1745499564317456,0.4132079116294369,0.0695238393663355,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F,2,2.006524364,2750.9999993471997
136,0.595751213689103,0.7611262836436066,0.0170510105108968,0.2980227330113629,0.4875023446729029,0.0,0.0660274584856196,0.0207616073826925,0.3545015620866377,0.355771442479289,0.0199652727488814,1.0,0.6004712534352521,0.3569982792516689,0.2801802580703683,0.948850159456735,0.0,0.506813095919603,0.0154702681345521,0.0706502983327036,0.7354565129877301,0.045710881472395,0.0338744248863836,0.2494523976472142,0.1190170486452321,0.0229590862626024,0.2040017868786327,0.5276570872381352,0.23928619202802,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,2,2.213635921,1887.999999490884
137,0.5740462878454824,0.728899689987372,0.0112037055365308,0.2830926218120941,0.418902466209058,0.023439002723562,0.0106848828574397,0.0389929809996278,0.6192057409962634,0.3223408559922834,0.0181052058123334,1.0,0.5661285829396122,0.3574511284287615,0.186830244463846,0.951092359448366,0.0,0.4796140572878453,0.0101650473231443,0.0821443723099485,0.8535416020669867,0.0390176478732861,0.0199617682603392,0.1252791321314412,0.0131805639594216,0.0346758118201203,0.0347632837252342,0.4881935626297007,0.0921193434887012,c1ccc(N(CC2CO2)CC2CO2)cc1,2,2.032,1906.768536512894
138,0.4416905703084677,0.7158427819929133,0.0119598566875828,0.3665733449193343,0.3004116429590775,0.0227906934468565,0.0091756611972582,0.0064171610508044,0.3418391146946665,0.3970277581402628,0.0103079165089854,1.0,0.564578426954179,0.3589346656375034,0.2242810653906773,0.958276524798656,0.0,0.3729227950739301,0.0108510982202187,0.0,0.8557649498306618,0.0146520146520146,0.0122798478653513,0.0511884289605477,0.0072535438822354,0.0116799392305164,0.0348176503079082,0.4879632902891062,0.0,Cc1ccc(C=O)o1,2,1.69941197,2200.0000006009413
139,0.5741719927494009,0.742602736402823,0.0526376214889447,0.282205132028629,0.5302849940693539,0.0608547613685726,0.0109712015705201,0.0649348998313848,0.3468508970206165,0.4232274452161119,0.093158481109795,1.0,0.5990083124309913,0.3572466411439858,0.1664175232161284,0.9500473370759552,0.0298412253449769,0.510491707684227,0.0477577629712109,0.0286317194552897,0.8560118514643301,0.0311965141988987,0.0485322313213309,0.2746794615775573,0.0889407804949313,0.0268504205121292,0.0348626268738439,0.4878636935511145,0.1287936068985167,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,3,1.678566578,8499.999995122042
140,0.996523855002842,0.9361536874576823,0.0455115896989251,0.2758462807163273,0.4760430449188274,0.0569486449372152,0.0660690668444207,0.0200928370484704,0.3468509477753976,0.5247804083395954,0.009205005846731,1.0,0.9096011061042388,0.3573129074043752,0.403921406100051,0.950358415977558,0.0538981577481383,0.5255946302670538,0.0412923618469495,0.0,0.996723228248023,0.0486125519997397,0.0785981673154162,,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,1,3.469658409,117.00000002400155
141,0.5750393216191065,0.7456345293556185,0.0165561471921455,0.1139347257633444,0.445257102279504,0.0243535917590549,0.1357735185610268,0.030130049199824,0.3523267973788583,0.4427237224444404,0.0272855863352094,1.0,0.6312168789872918,0.3572630228788926,0.1920770792619747,0.8477936767414856,0.0,0.4603762180355536,0.0331962428835688,0.0551706017672559,0.8539757438806751,0.0094099417609976,0.031655997790172,0.11085000041942,0.0456588129002588,0.0060459814369954,0.1745148333699239,0.4882159579323799,0.0642709342816311,CCSC(SCC)c1ccccc1O/C(O)=N\C,2,2.756535699,500.0000003639844
142,0.5962200264681943,0.73408849824481,0.0243156040301668,0.3580016363184226,0.429221728919539,0.0,0.0078330998367934,0.0299129255001392,0.6276019049183379,0.3736158438599631,9.134120781371808e-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)c1,2,1.84965687,2999.9999976563163
143,0.5825752837408038,0.7069455370200157,0.020732793602407,0.3899151654719821,0.204328640270571,0.0245535422767598,7.259356943878359e-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-],1,2.350152194,344.0000001970171
144,0.605771600683451,0.7296047089494955,0.0281478255705774,0.3487259513439827,0.3993929781233188,0.012180793724421,0.0106887938164672,0.0243516839953922,0.3473235654288895,0.4248044400433666,9.134120781371808e-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-])cc1,2,2.067082485,1664.0000017427187
145,0.5740443150567296,0.7304988978245942,0.0116946099487321,0.2647889738194564,0.4392650752874586,0.0235816948864559,0.0109172929206036,0.0370684996153871,0.3491776431993492,0.4186023623228556,0.0280472329272353,1.0,0.5522480377342038,0.3572673797105535,0.1899362402711699,0.9501184976569628,0.0,0.4182647921905515,0.0106104416228156,0.0286317194552897,0.856553434851192,0.0399682450307727,0.0201140737291934,0.1679363804462542,0.0426752498792811,0.0439737757089116,0.0348393135721503,0.4879542280147085,0.081879744541421,O=C(OC1CN2CCC1CC2)c1ccccc1,1,2.966226236,249.9999999286275
146,0.1807738743751155,0.4710115853319995,0.0,0.2215700962447724,0.0971598494714073,0.0,0.2092860356824657,0.0043480786674283,0.3489240652223701,0.219344528929543,9.134120781371808e-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,1,3.206713466,108.00000010773137
147,0.4415855387387095,0.9354150726724751,0.0109622122369801,0.2170758839744433,0.295765875021368,0.035158504085343,0.6409257501258585,0.0376354575197372,0.3524658694710766,0.3303860495966731,0.0083493825999355,1.0,0.5974639796606945,0.367144844941594,0.1435870307167236,0.4916855613482597,0.0055549513224082,0.5090917576555114,0.0099459420628221,0.0933109114963534,0.8552824235297295,0.0,0.0239195800007211,,,0.0,0.1399038395833121,0.4881424321201938,0.0,COC([SiH3])(OC)OC,3,1.156526835,9500.000002311863
148,0.4422927460007513,0.9381358071351672,0.0307844573328846,0.2386004812579359,0.5297931124191817,0.0497644647164967,0.0098378796770848,0.0339240099021955,0.3472671227893261,0.3937151516687138,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.957918754211922,0.0059250464290919,0.580298588835287,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946141,0.4879320319938888,0.0,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,2,1.931170339,4600.000000004583
149,0.5741875310375819,0.7611281726030872,0.0526376214889447,0.1172489151654535,0.506803398131284,0.0608547613685726,0.1356452029016758,0.0506727336129619,0.3472148253014214,0.4414609221249558,0.0360680536554318,1.0,0.710947701165855,0.3572313381610158,0.2353118775488605,0.8493890168710275,0.03497992647577,0.5283053561591313,0.0568452434403117,0.0251673370741379,0.8560085914664096,0.0996270356597781,0.0559264657042952,0.1521560643645781,0.1824098360802597,0.0830896448158969,0.1745017002038046,0.4878993109105271,0.1511728998179811,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,3,1.5603789469999998,10000.000011461114
150,0.5736649007108585,0.7462188355483091,0.037839228805004,0.2851747432567509,0.4957858692085121,0.0371303743192227,0.0113406640109875,0.0290818821907274,0.3473192315597891,0.389231378373434,0.0471790688757121,1.0,0.5729439347526463,0.3570532429057974,0.1860224273751886,0.9490398961519568,0.0119220905913562,0.561560483138092,0.0343312799698281,0.0550633054280542,0.8556456250500599,0.0192331943318258,0.0297389156860897,0.2181215745654279,0.0831773331452202,0.0122172715355769,0.0348080474622753,0.4880063080146478,0.0963859362055745,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,2,2.505271657,1025.9999996483918
151,0.5956584917026329,0.73038430336703,0.0427878619925176,0.1127600884402939,0.4258838875401802,0.0231092936466027,0.1358731316716306,0.0153478392351927,0.3473582070908239,0.5102472072737345,9.134120781371808e-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)s1,2,2.104,1874.963443874839
152,0.5732579977780039,0.7463713659484339,0.0311249232961855,0.2980315479514535,0.4245519869440018,0.0471633897729119,0.0660272773916988,0.0189352202087238,0.3472485017005182,0.4685173741541411,0.0103079165089854,1.0,0.7160100973182258,0.3572519388788256,0.2467998223302214,0.9498725659565348,0.011973108738249,0.4144404878189538,0.0282394353549684,0.0219728006738215,0.8568962540919145,0.01366484520812,0.0360194102641122,0.1076249038163736,0.0628104440521866,0.0052359735152472,0.2040017847884144,0.4878630842335407,0.0664838248014654,CCOC(=O)c1cc(Cl)ccc1OC(N)=O,2,1.988819277,2500.0000010240446
153,0.442269669622503,0.7078263510236131,0.0104119242265286,0.3006137630459773,0.3800269751220231,0.0235816948864559,0.0069255059839836,0.0127756549743119,0.3491253767724741,0.3895580945597361,0.0868458497702233,1.0,0.4605344185908996,0.3611020287359898,0.105958613495402,0.9688733144759676,0.0,0.4098489613382904,0.0094466694204486,0.0280895348853616,0.8565174913465549,0.0,0.0121519244886371,0.0326243232680718,,0.0,0.0348392739467561,0.4879543535245056,0.0,CCCCCCCCC(=O)OCC,3,1.270157772,10000.999992625677
154,0.5750333645615384,0.9398540064325872,0.0300718541538826,0.0320363057815522,0.4232027616796011,0.0438100100060423,0.1359333329249172,0.0324690659355985,0.3457455401073251,0.4550534611588575,0.0073150520623366,1.0,0.7475975028742801,0.357460568471716,0.2426214529077849,0.8460200495263274,0.0100431069485116,0.4787965994551589,0.0393814766257789,0.0522484039560322,0.8555142924863892,0.0103605389184842,0.0433316878889848,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.1745530837153943,0.4879461409529154,0.0722385022514421,C/N=C(\O)Sc1ccc(OS(C)(=O)=O)cc1,1,3.367961275,111.99999987115929
155,0.5815758641552569,0.9378643968100664,0.024386864348067,0.0199833001860203,0.4447570638508477,0.0345652543005936,0.1429330537685609,0.0179472577119579,0.3472842656494325,0.436364177835353,0.0205244918101572,0.889817292414248,0.8077128389414829,0.3574364302248727,0.241686372958427,0.826603326811226,0.0113303481514816,0.4283339065806391,0.0371760564645031,0.0800346241727178,0.9952012381487138,0.01366484520812,0.0503164773625523,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.2040017896595191,0.485286381340459,0.0699993269722736,CCOP(=S)(CC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.129228793999999,23.000000023429372
156,0.5747147410734545,0.935432166954458,0.0191690255151527,0.2612192116328914,0.583522794566669,0.0353011962482369,0.0117528040625479,0.0167971046359763,0.3490757379760899,0.4289405449521599,0.1943080571212463,1.0,0.4757014725642754,0.3566286639370197,0.1475196853960116,0.9469569765791732,0.0,0.3823831565835178,0.0173919290242632,0.0785581194665064,0.8566417795638596,0.0366802382286902,0.0261496563342576,0.3227160211433129,0.1614695376938993,0.0143621433199562,0.034841466818244,0.4879392777646895,0.0320954726881633,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.728969819,10001.000001404156
157,0.5747454016639175,0.7531096938432221,0.0275856608404758,0.1126678703634966,0.4831924824984381,0.047020697610018,0.1358735608576695,0.0397582344607754,0.3490110692531258,0.4220668193499401,0.0103079165089854,1.0,0.6742983663974994,0.3572343232387787,0.2137271906500515,0.8450402045564057,0.0,0.376631566979364,0.035171782115982,0.0551706017672559,0.8556984971226029,0.0410126555579904,0.044514367294841,0.0875427469283028,0.1438096049337313,0.034338169815446,0.1745125534787492,0.4879979574502309,0.1105893951160269,CNC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)nc1C,3,1.79237283,5200.000001763114
158,0.5958593336080915,0.9378581872293664,0.0247748371899681,0.0157236333713204,0.4234865333481613,0.0341039619379535,0.1437066123689158,0.031511085052154,0.3490349867628509,0.4601170423038633,0.0087630526522408,0.892440078840882,0.8668788442874581,0.366603949175957,0.2473901661801493,0.8235011101849486,0.0056513233957859,0.4036246398803692,0.0567590380919882,0.0622072743309023,0.8557206321312033,0.0264043244041203,0.0648531332661225,0.0105399478433887,0.0072535438822354,0.0203075189140369,0.1749165978202204,0.4879958492606079,0.1650326281570807,COc1nn(CSP(=S)(OC)OC)c(=O)s1,0,3.989132478,31.00000003274594
159,0.5769668927199734,0.9587309331730248,0.0303964844909835,0.2354851265303292,0.5052999160595739,0.0369876821563288,0.0102122162288934,0.0283896348093085,0.3253589463118163,0.384893908824554,0.113124551084412,1.0,0.5327060709210447,0.3581768702768947,0.1713445161380688,0.9546478863878666,0.0,0.5136518436594648,0.0275785276844884,0.0236892679203112,0.8537641615977283,0.2543685252186732,0.0243394886747752,0.2364133645216674,0.0994396262511807,0.1958019572196284,0.0347637367287356,0.4882090902385699,0.0452298032807408,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,3,1.34168507,15000.00000753895
160,0.4405169886725455,0.937857432540971,0.00730814149132,0.0157210386119485,0.4103877273126303,0.0223844605761725,0.1437070847302999,0.0195771861397209,0.3513660258566036,0.3751356755625545,0.0073150520623366,0.9044518538339312,0.7127855003042922,0.3574733668130032,0.2448069574682795,0.8234934308027951,0.0056513233957859,0.526126026220354,0.0398556060415581,0.0836238253491196,0.8535440809218695,0.0063445084526332,0.0387045218473812,0.0456037057445697,,0.0069812980203296,0.174916707006846,0.4882537644088601,0.0,COP(=S)(OC)SCSc1ccccc1,0,4.243620853,15.999999996667134
161,0.996523115590904,0.9361524147486322,0.0113541439854312,0.2259515769272282,0.4386921848738424,0.032587057488373,0.2092920501214298,0.0101390340728975,0.3529959437989751,0.5011273505309691,0.009205005846731,1.0,0.7859416198997943,0.3573608301760589,0.5080387663042039,0.9493213287589573,0.0119117249191058,0.572818773391534,0.0103015391246565,0.0391341227807412,0.9966166268623892,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909227468714743,0.4131886394392232,0.1507269510614239,FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,0,5.000017313,5.016999995035941
162,0.5742758744200624,0.7521903070498682,0.002565371444407,0.1187544574877296,0.5090179902668254,0.0,0.1356956938803744,0.0378036697172395,0.352683080609954,0.3335659185203235,0.0685756532530111,1.0,0.5413044081167562,0.3574195938378834,0.2041608888971892,0.8489329512724791,0.0,0.494163647819102,0.0205025053429356,0.1193129584827063,0.7138283176325754,0.0479279837951044,0.0280177481576679,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.1745110599257814,0.5355252301219786,0.1108183205975835,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,2,2.5710671,994.9999992643288
163,0.5748110591510394,0.9359946026090984,0.0230408361210633,0.2532090835048204,0.5662024731527517,0.0459073747161179,0.0660685632473268,0.0739971630554169,0.3485112120385037,0.4507628547987817,0.0602723548922926,1.0,0.585413882601936,0.3572701986048998,0.1689355331416211,0.9500175429078156,0.0117267629893352,0.5302633735457456,0.0209047969684452,0.0926230990065251,0.8559735692978289,0.0250125535704988,0.0520647533714145,0.2448086610541855,0.0382525574721149,0.012091962873991,0.204010590464083,0.4879641666721778,0.1497001090207767,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0,4.4632681430000005,18.500000002703135
164,0.5749822469581709,0.7538731845722565,0.0209426156495575,0.2957779831607219,0.4771616812633823,0.0244962839219488,0.0660274313593141,0.0303901024125417,0.3491004653539317,0.4257145165865396,0.0092811500413886,1.0,0.6517789759253664,0.3569987081743719,0.2692215360229336,0.9488509734741124,0.0120451064714214,0.5160749197855228,0.0190010955263016,0.1014821512705185,0.8556536734894251,0.02037129732032,0.0315054617728704,0.2204931332147917,0.1277784536426987,0.0122172715355769,0.2040017865765017,0.4880109958781858,0.1244443187820787,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,2,1.934130371,3500.000003309852
165,0.5747666177242479,0.9349764258214744,0.0,0.2633754094412281,0.3560832140225183,0.011091493833384,0.0108988162067251,0.0259675627741711,0.3534119616259068,0.3738240981379409,0.0097486974477096,1.0,0.4497614344806672,0.357273498759981,0.1386799878297219,0.9501845342269865,0.0,0.5195851836020319,0.0,0.024338748829441,0.575469470059932,0.0063445084526332,0.0070210996343146,0.0511884289605477,,0.0069812980203296,0.0175719350768217,0.5354108105889284,0.1201446940482663,C[N+](C)(C)Cc1ccccc1,0,3.778860019,25.000000021117994
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262,0.5734072373761305,0.9375336532955532,0.0279102911775767,0.2638106530377334,0.5451521833028398,0.023439002723562,0.0118196315756956,6.257541731269304e-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)cc1,1,3.063102793,355.0000003488128
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311,0.4399160963956261,0.7299415285032468,0.00365407074566,0.2694788935748306,0.3723120682229067,0.011719501361781,0.1358646880535354,0.011846977503738,0.3491466891768889,0.3491716669424718,0.0103079165089854,1.0,0.6528116424533453,0.3572710879596014,0.2636621103715714,0.8452618541249682,0.0,0.391483413909086,0.0148416874696934,0.0463115495032625,0.8535978715368842,0.0115556796277628,0.0180701591508338,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.2040017852603798,0.4882403992718829,0.0,CCOC(=S)c1ccc(Cl)cc1,2,2.304702652,995.0000004926169
312,0.5741199099397207,0.7293450989164777,0.0060452503018666,0.2980692025895227,0.3897342754882589,0.0,0.0660272581077294,0.0265265607887901,0.3548203243670789,0.3188564003128531,9.134120781371808e-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)c1,1,3.141474063,142.00000011665435
313,0.4422894249764066,0.7078499284116955,0.0184207921772006,0.3224099936411552,0.2920513742951754,0.0362157852837298,0.0082323753422991,0.0246165652660999,0.3417163412391122,0.4124935583519039,9.134120781371808e-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,2,2.159096186,805.0000006271932
314,0.5740789589252573,0.7569342028394,0.0183416140462004,0.2798729268343908,0.517658576348209,0.0118621935246749,0.0125724349086738,0.0308352895099682,0.3472739166762811,0.353817084629216,0.0591645062370716,1.0,0.4956027177861853,0.3558529821818296,0.1704028097468055,0.9432300473621824,0.0,0.5467678006102824,0.0166412241159461,0.0572634389105794,0.8556424249579017,0.0213227993373366,0.018746308491834,0.2998042356639169,0.0827296670361143,0.0112819549522427,0.0348051953369391,0.4880205769535728,0.0909072862087665,CC(C)=CCN(CC=C(C)C)CCC(C(N)=O)c1cccc2ccccc12,1,3.013962144,353.0000002669243
315,0.5761331717717935,0.7666684585780162,0.0138126249529879,0.3272963812099825,0.4504789461227393,0.0,0.0110917026521254,0.0097176174564247,0.349084613448145,0.4115183891013705,0.0103079165089854,1.0,0.5661285829396122,0.3571982154873241,0.2593099849194377,0.9500309025060736,0.0,0.486236618880931,0.0125321025125267,0.0750118566907171,0.8556881844323954,0.030507662849181,0.0202810004216849,0.1865357624971508,0.0708467183398627,0.0151768929162666,0.0348054107753188,0.4880198830515023,0.1500916702452462,Cc1cc2cccnc2n(-c2ccccc2)c1=O,1,2.965175968,256.0000002553303
316,0.4435269652751126,0.7660086146133056,0.0199687246382549,0.2797417009804946,0.4768635476118128,0.0235625903194555,0.0118553275115507,0.0052246875684245,0.3490760658502924,0.4705362449892483,0.0285147803335563,1.0,0.5153947635970233,0.3565935646615915,0.2387127678515881,0.9466712917072484,0.0055838759325439,0.4070063646748241,0.0181174907059858,0.0258894014028364,0.8580257749123531,0.030507662849181,0.0187093088137544,0.2562169466300042,0.1510889036489713,0.0158040737413835,0.0348847943331488,0.4877736794565293,0.0,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1,3.146628737,199.9999998353547
317,0.4435591589182333,0.7660304513103212,0.0267265781191234,0.2794759282390415,0.4928426571440913,0.0354247838441305,0.0118610786632826,0.0110708833688522,0.3472619055179927,0.470900627095588,0.0285147803335563,1.0,0.5337660537786022,0.3565935877322219,0.2485017736450386,0.9466711702666264,0.0114579042147431,0.4070086209415879,0.0242488461054937,0.0539789362881981,0.8580522300697626,0.030507662849181,0.0243947617242722,0.282244817534848,0.1736693867564402,0.0158040737413835,0.0348874290189132,0.4877584580484942,0.0,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0,4.5495007560000005,8.699999997855512
318,0.5766498172979595,0.7395859089632204,0.0387101882460064,0.3380020319016237,0.3990781509952312,0.0,0.0109595689126527,0.0121114245376007,0.3472813261197545,0.3403327475869435,0.0103079165089854,1.0,0.5792890735716788,0.3572054106221397,0.1826980315898087,0.94988932734208,0.0,0.6017549531585495,0.0351214956627933,0.024880933399369,0.6073918694818871,0.0125062767852494,0.0301327592948849,0.0687970880728304,0.0349164124699611,0.0060459814369954,0.017732087978606,0.5352575740768553,0.4051380296900611,Cc1ccccc1NC(=N)NC(=N)N,2,2.094053472,1540.000001008527
319,0.4422927460007531,0.938135807135164,0.0307844573328846,0.238600481257935,0.5297931124191817,0.0497644647164967,0.0098378796770869,0.0339240099021955,0.3472671227893266,0.3937151516687142,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.9579187542119224,0.0059250464290919,0.5802985888352874,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946142,0.4879320319938894,0.0,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,2,1.991868179,4000.0000032608673
320,0.4422707696464478,0.7069597417606782,0.0104119242265286,0.3102981829039226,0.3649795391234136,0.0235816948864559,0.0088761398491751,0.0127756549743119,0.3417625588553854,0.391996568877884,0.038731355634728,1.0,0.4924846045054522,0.3592056517359879,0.1426021339562097,0.9596163075711402,0.0,0.4145235218650994,0.0094466694204486,0.0302896683678868,0.8565173096877248,0.0,0.01205934931436,0.0198632646034139,,0.0,0.0348392861003195,0.4879543489902873,0.0,C=CCCC/C=C/COC(C)=O,3,0.7290000000000001,31399.225366726136
321,0.595900334410931,0.7648993231184016,0.0145885706367901,0.2635807738429808,0.4968867587392652,0.0,0.0119587570780543,0.0397889849328651,0.3545115704288999,0.3435405457891468,0.0454203295042605,1.0,0.5223070940848068,0.3564203418964119,0.2001547741884276,0.9460344427018618,0.0,0.4692682461926591,0.0132361128571685,0.2395909799006606,0.7341542277234063,0.0777119903069081,0.0277985681697551,0.3016309790915481,0.1639683612857411,0.0464741107104648,0.0187962000507064,0.5275951236946834,0.2275027947346173,CN1CC(c2ccn(C)n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.8842471960000005,399.99999960779917
322,0.5769800175021091,0.73957306731234,0.0197232724321542,0.3464410083764855,0.3008355596526706,0.0109284999221816,0.0074119164604046,0.0051008047451051,0.3253651965696084,0.407007886686197,0.0103079165089854,1.0,0.6952559932403728,0.3603017928163936,0.2691972577188665,0.9653310974747128,0.0,0.4096858647847663,0.0178947935561501,0.0,0.8552011904952359,0.0146520146520146,0.01883275985539,0.0307023477131375,0.0145070877644708,0.0086035824144016,0.0348071915598402,0.48801263980862,0.2883430833201533,Cc1ncoc1C#N,2,2.167538355,734.9999997784909
323,0.3469149940565117,0.9349707934160894,0.0,0.2401772101125664,0.269394874682415,0.0,0.0665540581498891,0.009840400778366,0.3524437865333858,0.3056017018088991,0.0151620369266543,1.0,0.6128242769194289,0.3627373505887473,0.3423630302549263,0.9758820577184188,0.0037644165305748,0.7313389163404864,0.0,0.0538131216151038,0.5706546569742457,0.0,0.0221887952303669,,,0.0,0.2040351175889192,0.7943001405461851,0.0,ClCCC(Cl)(Cl)Cl,1,2.569581702,490.0000000249244
324,0.4397684337428329,0.937863122045865,0.00365407074566,0.0187379835893469,0.423894194268219,0.0111922302880862,0.1429595775922771,0.0125205407496781,0.3513579962937238,0.3734936550151113,0.0205244918101572,0.9168543597293508,0.7461341359564945,0.3574549057265389,0.276586102355062,0.8262131336256825,0.0062182883251206,0.4028229859127797,0.0183653310824158,0.0804526014095368,0.8535075630086502,0.0181055276248427,0.0373229328731318,0.0832163690511107,0.0479013483916122,0.0045344860777466,0.2040193955132012,0.4882763940457693,0.0,CCP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,1,3.5018873310000003,99.99999996108473
325,0.4422699663898446,0.9349724610008744,0.0104119242265286,0.2020027784623219,0.3818205605961625,0.0235816948864559,0.2094103247188556,0.0198214919753511,0.3490598612229339,0.4095217400691058,0.0308092855737771,1.0,0.6975517267735653,0.3609718693903045,0.2843644940764795,0.967557067045836,0.0021269069909714,0.4155743180574778,0.0094466694204486,0.0,0.8565196776128543,0.0,0.0346756158221969,0.0134256379738498,0.0345428495674741,0.0,0.5909250714071003,0.4879543809718606,0.0,CC(C)C(Br)C(=O)OCC(Br)(Br)Br,3,1.7740505480000002,7500.000004936474
326,0.574054514435492,0.741033054573879,0.0080405392030721,0.1184831352875593,0.4082188304013362,0.0118621935246749,0.1356451879780114,0.0283427482758987,0.3490854292994739,0.3630094348015751,0.0587881637071108,1.0,0.6733455785114331,0.3599900326446653,0.1861918170588936,0.849384517936273,0.0,0.5078878167969025,0.0163826080709757,0.1242607032458538,0.855649715319037,0.0,0.0307733270651788,0.0359778344854748,0.0299713482818298,0.0,0.2040106157468967,0.4880208509104582,0.0881753504821014,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,1,2.83512843,394.9999998979591
327,0.4422720713662684,0.9349776444935416,0.0104119242265286,0.2612624265690038,0.4121341048950281,0.0235816948864559,0.0660253844619704,0.0171944929943055,0.3491000088659206,0.3936819201588701,0.0855802781928559,1.0,0.5288761423863635,0.3600756927824698,0.1410142284220086,0.9637331481643012,0.0,0.4117723686424474,0.0094466694204486,0.0235234532472169,0.8566104175605886,0.0154168328399009,0.0181260969108684,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.2040017836515625,0.4879543521237278,0.0,CC1CC(Cl)CCC1C(=O)OC(C)(C)C,2,1.70830784,4556.000001774916
328,0.5818343922188316,0.7574029401247364,0.0445693699400225,0.1184959650835741,0.4814543980294354,0.047943282335298,0.135645212850614,0.0211908945841366,0.3468509031661238,0.5008858850527483,0.0489479309358998,1.0,0.7158446474311635,0.3571504397391701,0.2178242947435257,0.8493808723377742,0.0263260815898095,0.4638635062149042,0.0495249726118424,0.0760449682155452,0.9953581867834054,0.011912857576339,0.0552061629153384,0.1156695266354961,0.0980736670750325,0.0045344860777466,0.1745017002222328,0.4852275401809121,0.1151850030814441,CCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.349014395,147.0000000726139
329,0.9965240895351896,0.9361535237368432,0.017094558482947,0.2754032347836303,0.520792055873189,0.0443065588501541,0.0109897876085863,0.0464677830735412,0.352425725605793,0.4652695835796637,0.0296381564490745,1.0,0.6687444628309394,0.357249522201907,0.2106635323239939,0.9501033932186056,0.0116527067245972,0.4016858235296822,0.0155097789192004,0.0557414047738224,0.9966184808609708,0.0511720060777569,0.0521820643641405,0.1894974936332348,0.0596824975372054,0.0212463502905193,0.0608763567580286,0.4131882386598182,0.198625797776407,CCN(CC)CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.498767586,1200.000000692666
330,0.5769658052283655,0.765811960604366,0.0349650626496961,0.307167781737039,0.4774391172094625,0.0244962839219488,0.0105046379816488,0.0391842330373909,0.3472911198671218,0.4611006858187001,0.0389142321660431,1.0,0.660269123623338,0.3575376124460297,0.2132039865883819,0.9514415218400764,0.0113135855595567,0.4613491872528713,0.0317235681830426,0.1401145290029345,0.8558544966784933,0.0354705377113891,0.0458410312774243,0.1407702918141537,0.0962106536458378,0.0188212848571341,0.0348432352517107,0.4879126582330414,0.2555718612978546,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,3,1.584793924,7499.99999400755
331,0.9965965302239612,0.936151329385003,0.0113541439854312,0.2288536563723435,0.4164542417222401,0.0434494099844974,0.2091795118867571,0.0101390340728975,0.3530980829281163,0.5010042168925489,0.009205005846731,1.0,0.7859416198997943,0.3573550353368775,0.3630057389916306,0.9503857512405516,0.0176858145172782,0.5727803512227148,0.0103015391246565,0.0195670613903706,0.9966642462902738,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426172685,0.4131277206827111,0.1709511200158377,Fc1cc(Br)c2nc(C(F)(F)F)[nH]c2c1,0,4.7000024080000005,5.646999998487588
332,0.5745998179466498,0.7268048196132156,0.0060452503018666,0.2698490583772955,0.3859468873403564,0.0,0.1358644836642736,0.0244326791807417,0.3490465477719709,0.3163989407745309,0.0103079165089854,1.0,0.5752830191860313,0.3572087984811656,0.1893444659041134,0.8453299449174282,0.0,0.4897611947632093,0.0170111887358344,0.0865446392749989,0.7127307419283215,0.0125062767852494,0.0189896189809554,0.0745476722007912,0.017271424783737,0.0060459814369954,0.1745121558026955,0.5355210002984689,0.191326082649373,Cc1cccc(NC(=S)N(C)C)c1,2,1.946056825,2200.000001268914
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359,0.5769657704821818,0.7286675047509698,0.0094182386824758,0.2832885783056196,0.3865216951279335,0.0,0.0110078205874141,6.257541731269304e-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)c1ccccc1,2,2.075236252,1456.999998927073
360,0.5734065584351347,0.9410116102009792,0.0421267245986658,0.0322119442656456,0.3732488819438992,0.0320905086442613,0.1359165674284718,0.013174307200049,0.3457633112104722,0.4540220319011507,0.0073150520623366,1.0,0.7827537322089437,0.3574152234770613,0.2281249900785777,0.846193569956437,0.0100431069485116,0.5671466372474814,0.0412312997252204,0.024880933399369,0.8550248362889125,0.0149541498338411,0.0355369446559081,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885888187,0.4879633198372111,0.183106601811388,Nc1ccc(S(=O)(=O)O)c(N)c1,2,1.733058836,3479.999997830184
361,0.441398286066389,0.7298471477601698,0.0067578534808685,0.2921077717019759,0.3394917832241123,0.0118621935246749,0.0660244208210129,0.011852778736926,0.3490555120011375,0.3430489168506543,9.134120781371808e-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)c1ccccc1,1,3.155774497,108.00000008773085
362,0.5747343438697474,0.7541541410426155,0.0165521882855955,0.2819521881406157,0.4037941448519649,0.0,0.0116421806163827,0.0112084112549104,0.3526114785347405,0.3378767616621777,0.0381721365734523,1.0,0.4960293228111505,0.3566592667550399,0.1738084371775535,0.947205468011438,0.0,0.5667995578183695,0.0150176900558538,0.1012389193833503,0.6064957841629887,0.0340118162426031,0.0125835979007471,0.1533084355052338,0.0456588129002588,0.0206685421606054,0.0175689108061242,0.5354173727878636,0.1691877604048728,CCC(N)Cc1c[nH]c2ccccc12,0,3.58459427,48.99999994763447
363,0.4428316507849559,0.9382141341665706,0.0354401314356974,0.0156414937829184,0.5199264855902495,0.091932310925257,0.143805503751372,0.0648516540598524,0.3417354808233767,0.421730144064867,0.0352758748586085,0.7585083711977384,0.7306516736392332,0.3596989291414159,0.2054648076125974,0.8234651791819688,0.0283637525025048,0.4126515546441857,0.080429589985812,0.1473817522534174,0.8569593791116319,0.0,0.0888590597220294,0.066348606849693,0.0316580526978606,0.0,0.1749363550412703,0.4878635251482456,0.0,C=CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC(C)SP(=S)(OC)OC,2,2.8277982130000003,761.9999993126564
364,0.4416009572331676,0.7585399911718533,0.0215245749124091,0.3234707674147131,0.3910658200481971,0.0363584774466237,0.0113847237417062,0.0169170791692798,0.3488788048489986,0.389505127343522,9.134120781371808e-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)cccc21,1,3.191717925,111.99999998000128
365,0.5741568770148111,0.752212445190314,0.0257606049209208,0.3304266688429479,0.436947520468684,0.0588828911346929,0.0107004415272717,0.031138135648277,0.3472722581683723,0.4726454008906613,0.0103079165089854,1.0,0.6525627177199452,0.3574375165785923,0.2313088552946375,0.9508634329542726,0.0119114438038247,0.4217204726795461,0.023372425064205,0.0611215213057018,0.8567533393746739,0.0305583032697751,0.0385317860473157,0.0878939349290383,0.056942298091203,0.0121447317487623,0.0348518021607778,0.4879042063204805,0.0755318603401775,CC(=O)N(C)C(=O)Oc1cccc2c1OCO2,2,2.375134824,1000.0000008224987
366,0.4422695193789334,0.7078258781461503,0.0104119242265286,0.3015741081813757,0.365664597677613,0.0235816948864559,0.0068269235060816,0.0127756549743119,0.3491255529455313,0.389543462441339,0.0773713700616424,1.0,0.4669148854654289,0.3611647880452326,0.1070075998095087,0.969169903450352,0.0,0.4098500430079361,0.0094466694204486,0.0280895348853616,0.8565174098702341,0.0,0.012148865301533,0.031973301987738,,0.0,0.034839269120111,0.4879543680870184,0.0,CCCCCCCC(=O)OCC,3,1.236161184,10001.000008978508
367,0.5747424350554315,0.7494160983852832,0.0202775193491557,0.1126675372468344,0.4664473813969849,0.0235816948864559,0.1358735525689057,0.024875468680231,0.3491243037165307,0.3878635087739935,0.029998971518738,1.0,0.6333291494307951,0.357255356507537,0.2096822951696248,0.8450402826304294,0.0,0.3761162137230457,0.0285411540741006,0.0286317194552897,0.8556611060386156,0.0366085454276757,0.0323330934975412,0.1238117593463563,0.0988467927540311,0.0358496651746949,0.1745125523454118,0.4880090989329341,0.1251134206969331,CCCNC(=O)c1sc(-c2ccccc2OC)nc1C,3,1.5598886790000002,7999.999992859127
368,0.4424286915857414,0.9586378239665632,0.0239276311882657,0.2381253075551496,0.5297443795375163,0.0473060819358058,0.0660279333087248,0.0234512669090392,0.3468418035295905,0.3941918111883323,0.1060693573736549,1.0,0.5438559590756872,0.357488099209268,0.1890389762206135,0.9510559996915056,0.0055595223406923,0.4224622096119321,0.0217093802194644,0.1040835015453905,0.8567531299551043,0.0967496169896781,0.02977403938721,0.2568007202294419,0.1139752147527293,0.0737126426384933,0.2040017893499837,0.4879005579985814,0.0,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,3,1.718082541,7750.000000453248
369,0.5956386035980559,0.7719405251612378,0.0365327896435004,0.3084826929938185,0.4672027321254663,0.0362157852837298,0.0122914279357666,0.0282461294555174,0.3488496369126064,0.4389576972292474,0.0404900950061797,1.0,0.6366369141716723,0.356034740515268,0.2087168624494006,0.9441166464339864,0.0059250464290919,0.4142017876083866,0.0331459564303801,0.0235634225427433,0.8565867875225356,0.0294933848878694,0.0373742751259514,0.102996507700569,0.1913050920590721,0.0069688058702957,0.0348461405532708,0.4879097742280491,0.1262498740393996,CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C,2,2.198330261,1750.0000018952383
370,0.995656349625792,0.9422949437862406,0.0160810784061442,0.0316037975299115,0.4452329853995507,0.0316888750666997,0.1358822337100701,0.0311346668647158,0.3467518187421301,0.4446294554131983,0.0058743952988237,1.0,0.8908735148358148,0.3574519491831854,0.2703692890240329,0.8477938189685262,0.0140237302819323,0.5518647193006797,0.0266877390851457,0.1139329665218768,0.995191032115771,0.0051802694592421,0.0559027882914399,0.0392661070671372,,0.0069812980203296,0.2040150019641287,0.4132596139097654,0.1448525161783849,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,1,2.823783212,499.99999965369017
371,0.5754061175032146,0.7303228907204828,0.029489894891031,0.3134971908907589,0.4979982855281286,0.0118621935246749,0.01094892136683,0.0557215078663688,0.3491596804090295,0.3657112001790225,9.134120781371808e-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)cc1,2,1.968370858,3500.000000763178
372,0.576158947257251,0.936825069834233,0.0232189869158138,0.266596009542807,0.4957397745107865,0.0460870040075247,0.0115272265092319,0.0364328100191292,0.3527079255309196,0.3958214064137225,0.0272950146459084,1.0,0.6188742784326051,0.3567641450747202,0.2179353278134733,0.94765687979585,0.0057442031551818,0.37641422353948,0.0210664319965517,0.1088864303452599,0.8558263807050961,0.0697774588230671,0.0408485908663897,0.1672387740759315,0.0336417009830163,0.0367552992644853,0.0348185540671095,0.4879857201968498,0.113945359381757,COC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3ccccc3o2)O1,2,2.49740103,1000.0000010058385
373,0.5747146648486254,0.7128586283523288,0.008757101288624,0.3142835034901562,0.4521967314326311,0.011719501361781,0.009949080887403,0.0117796028857812,0.3524164961796421,0.3548797439960257,0.0693810815382433,1.0,0.4838417473894746,0.3583753914406679,0.1530879209388913,0.9555633620181851,0.0,0.386541417332277,0.0079452596038145,0.0249095518360074,0.8535994698821715,0.0103605389184842,0.0134581200566755,0.1348742175730386,0.0156528887011229,0.0046831970833925,0.0347526390646554,0.4882402883328911,0.0665325096365834,CCc1ccc(OCC=C(C)CCC=C(C)C)cn1,2,2.510868265,800.0000000166472
374,0.4394278236182896,0.7427241287482117,0.008008867950672,0.3302783048354877,0.3605433610111396,0.0126340903972739,0.0123715081937733,0.0052246875684245,0.354820885436922,0.3486009164196093,9.134120781371808e-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,Oc1ccc2ccccc2c1,2,1.832548075,2119.999997881875
375,0.5749325955903914,0.7116362048242507,0.0048932084958134,0.11618965870131,0.3199667788572504,0.0,0.1357734067479629,0.0227328982340044,0.3417852881160042,0.2770557683206491,9.134120781371808e-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=NCCS1,1,3.160765835,110.00000006137357
376,0.4426062460715325,0.7580514644976104,0.0208238484530572,0.1174208046080123,0.4451468249499711,0.0471633897729119,0.1357788450889113,0.0244719548651831,0.3489075134551744,0.4677204938576228,0.0589715070170204,1.0,0.6413052936581901,0.3592242551210965,0.2121528786131485,0.8479940579438455,0.0118500928581839,0.415562822636692,0.0370682997790987,0.0,0.8568810339808715,0.0084593446035109,0.0379604311907491,0.0398385064580387,0.0914715244990781,0.0272069164664797,0.1745148785381006,0.4878636554293255,0.0,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,2,2.145060141,2065.0000001869494
377,0.5734048483778029,0.7312465565547837,0.0206021496862566,0.3417145446495193,0.4029432992201182,0.0,0.011684449199692,6.257541731269304e-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)cc1,1,2.77543016,308.99999996348083
378,0.4421552514757803,0.939008972601947,0.0140659949721886,0.0296152162832473,0.4008085577074632,0.0336788742236962,0.1357858849054438,0.0134201716986649,0.3516468187338092,0.446296353143269,0.0205244918101572,0.8595002470530104,0.595326652042019,0.3574732173682127,0.1785022894537331,0.8681885622873743,0.0075394442534882,0.5336016668698405,0.0162856270541118,0.0,0.8545996601108142,0.0044862449501523,0.0263189157659075,0.046290622749712,,0.0069812980203296,0.1650809673907585,0.4881261441435436,0.0,CCOP(=O)(OCC)c1ccccc1,1,2.67760898,450.00000024282485
379,0.6024157894752664,0.9418004164100038,0.1072032304677448,0.0320193045793699,0.6152204559417608,0.108905616330058,0.1359998836642476,0.059674570900011,0.3449565772570536,0.4722318866896477,0.0217624737713825,1.0,0.8233222264428587,0.3559390555821041,0.3093932926224303,0.8461014485743258,0.061704197920173,0.5390336096870869,0.106294786372371,0.0484443559421124,0.8556661995702683,0.0557211610185178,0.131969659618889,0.333426651479485,0.268403905886506,0.0239222062585955,0.2040018041618353,0.487823683796073,0.1964136351106123,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,3,2.02208689,6729.9999997559635
380,0.5958735952897152,0.7547466872073979,0.026924523446624,0.2291014007579447,0.4276884327634926,0.0244962839219488,0.2091794892293459,0.0261841440261609,0.3473381545729612,0.4465941574253368,9.134120781371808e-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,3,1.684797415,6250.999997342036
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419,0.5742356944618596,0.7295888989266557,0.0062194421900671,0.2808389975969363,0.5199848400808144,0.011719501361781,0.0110721490503827,0.0443290126826094,0.353050889104022,0.3096777922812064,0.05804606811452,1.0,0.4903750881425534,0.3572730816091738,0.160155040928307,0.9501836798223934,0.0,0.479570811523728,0.0056428584256748,0.1110478759928744,0.8532406033355123,0.0218853168303595,0.0215281381690137,0.2294260788099531,0.0194374699802961,0.0280121872908369,0.0347525912978803,0.4882402183847988,0.1038569819604358,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,3,1.7284414680000002,6849.99999261175
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456,0.5736065385309546,0.7121112485437507,0.0115204180605316,0.3245826159918155,0.3713391272190062,0.0118621935246749,0.0109374686588978,0.0126500513786984,0.349146196180084,0.3409974932796196,0.0197823962175663,1.0,0.5419926743607152,0.3572491894502526,0.1784560917533137,0.950057276003826,0.0,0.5503659070501868,0.0104523984842226,0.0286317194552897,0.8556416326948837,0.0063445084526332,0.0121911351839011,0.0815316340151719,0.0072535438822354,0.0069812980203296,0.0348051241156407,0.4880208538866319,0.100063921704979,CCNC(=O)Cc1ccccc1,2,2.334251578,756.0000000325633
457,0.4399472569904563,0.727958413689237,0.016017735901344,0.0592215758030531,0.3203385613453064,0.0242136386471583,0.1356415146131636,0.0099559285874069,0.3530655754008465,0.3204680738606512,9.134120781371808e-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)c1ccccc1,2,2.023853456,1344.9999988993284
458,0.9956564205475164,0.7414421851144236,0.0169639145667966,0.2892547160405745,0.492559974784315,0.0343013552196864,0.0110979658102898,0.0263808968188468,0.3526871681118969,0.3923446681301856,0.0185727532186544,1.0,0.6189280545987973,0.3572273342746874,0.214397632654141,0.9499112857749922,0.011832798694861,0.3793609932255746,0.0153912465652556,0.0816021877400204,0.9951932679249248,0.0251896231199953,0.032643360500885,0.2324839778749217,0.0841173820100242,0.0208208539499785,0.0608287826212305,0.413259552148725,0.1108172841765698,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1F,2,2.49742728,1000.0000002333071
459,0.9965228624264284,0.9361509318588956,0.0113541439854312,0.2288584994587994,0.4042359809420454,0.032587057488373,0.2091795089958793,0.0101390340728975,0.3532164314846137,0.5008722784320758,0.009205005846731,1.0,0.7859416198997943,0.3573636075880337,0.3426610577559065,0.9504323033964336,0.0119117249191058,0.5713596771452003,0.0103015391246565,0.0195670613903706,0.996616266773098,0.0485835569825011,0.0363905419227017,0.0676609755660857,0.0512502846513989,0.0148320227955123,0.5908965424733881,0.4131886735961463,0.1831618338198853,FC(F)(F)c1nc2c(Br)cccc2[nH]1,0,3.976140283,27.999999970066504
460,0.9969813449712196,0.9664902118549042,0.024026603852016,0.2417506902726929,0.5694241298730895,0.1030763861685679,0.0111030091537897,0.0460388025113222,0.3490419657355983,0.5152189645069589,0.1597753194879893,1.0,0.5867973010230715,0.3573486272009696,0.1644166364554888,0.9505368197788564,0.0363111654253365,0.5965124566795943,0.0217991774573013,0.0280895348853616,0.9970812326842065,0.0725310766802162,0.0508989894279831,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0609034510363327,0.4130334780153498,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O,0,7.117756705,0.039999999977438874
461,0.5740452862383896,0.765273398642979,0.0012826857222035,0.2869276337728982,0.4952820072076238,0.0,0.0122339479629066,0.0243554200583878,0.3526870848777189,0.3155413075482509,0.0578631915832049,1.0,0.4373725829439306,0.3564395085162228,0.1935077312683547,0.9461008776064412,0.0,0.5432526745075863,0.001163772202367,0.0550633054280542,0.7121029911864106,0.047580065849412,0.0071788946627287,0.3780767667743884,0.1518488467595156,0.0431009109951573,0.0175026324783691,0.5355848998118613,0.0587518964610975,CCN1CCC(=C2c3ccccc3CCc3ccccc32)C1C,2,2.70393446,600.000000346619
462,0.5791929573609227,0.7552036639433954,0.040368970090461,0.2859510908824484,0.5002915320692063,0.0347723115013612,0.0087098293401146,0.0408325508944216,0.3488187533504898,0.5363196192660391,0.029998971518738,1.0,0.6742939606277119,0.359278395538024,0.2012544692546657,0.9600295447456344,0.0117614473389553,0.4296315843890383,0.0366264973689409,0.0838023212225456,0.8590189692289081,0.0430403066210836,0.060584788265392,0.1166232072260761,0.061265821558775,0.0212133498705123,0.034917446357103,0.4868437597260661,0.2783168794695487,CC(C)COC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.64783659,7500.000007347375
463,0.5887287085534936,0.7574472840950522,0.0347750351352956,0.2938259097596688,0.5066557701153269,0.024042987249096,0.0661112817362139,0.0169100972656708,0.3472547225510708,0.4245361202660638,0.0095658209163945,1.0,0.7831623109480259,0.3574276666081253,0.3359945058664785,0.950608922530687,0.0048868076169572,0.5243969247239635,0.0315511574863956,0.0999314986971231,0.9952016556764244,0.0502939917797207,0.0627935151009696,0.193708726149104,0.1086978422950984,0.02141732967534,0.2040193759316109,0.4852871150106751,0.209929669417191,O=C1CC(Nc2ccc([N+](=O)[O-])cc2)=NN1c1c(Cl)cc(Cl)cc1Cl,2,2.096498324,3199.999999395303
464,0.5742291854252819,0.7078827649317511,0.0116946099487321,0.3204309656905903,0.3327143809122252,0.0235816948864559,0.008233343016092,0.0385936691145792,0.3417114485973831,0.4122872297521693,9.134120781371808e-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,1,2.49788916,455.00000029476695
465,0.4413921316765581,0.7042646049049439,0.0067578534808685,0.2693428927890513,0.2393144360165433,0.0118621935246749,0.066076161694347,0.0177967862561117,0.341812113100523,0.3502317332131708,0.0080257011527572,1.0,0.7195255179302908,0.3626494000194948,0.2742193428049845,0.9754661772452052,0.0053372199503231,0.5373527949743763,0.0061313553995079,0.0257235867297421,0.8546098675159824,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105845745561,0.4880212985258176,0.0,O=CC(Cl)CCl,1,2.899581137,159.99999997553343
466,0.1314127570898349,0.5255079501675698,0.0,0.3109578578149728,0.211111965644261,0.0,0.0090719709288312,6.257541731269304e-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=CCCC1,2,1.616,1649.1807763462168
467,0.5956417495436328,0.7667778230546113,0.0284170312159781,0.3171937266040976,0.3775963146837248,0.0111906166149052,0.0103655278519492,0.0155837314916822,0.3490777570809175,0.4721356915325644,0.0205244918101572,1.0,0.7107149718834174,0.3576665386964908,0.240230438088236,0.9522136999650556,0.0,0.4446791797238815,0.0257825829277491,0.0,0.8572820997210651,0.0453041312915208,0.0325274027948758,,0.088255949006193,0.0129763869797601,0.0348579041053647,0.4869003841755653,0.313360021822362,Cc1n[nH]c(=O)c2noc(C)c12,2,2.218,999.7325614735834
468,0.4401094526554632,0.511701686997529,0.00730814149132,0.3108840701597207,0.364918723312859,0.023439002723562,0.0060556291955927,0.0267777679800171,0.3524254231335832,0.2842073071385547,0.0584224106444807,1.0,0.4544039847809648,0.3619093152123216,0.0923510269255729,0.9728181329373125,0.0,0.493234218628822,0.0066306280418814,0.0578070073658518,0.8534046578083307,0.0,0.0131536755046886,,,0.0,0.0347626944214825,0.4881890766148429,0.0,CCCCOCCOCCCC,2,1.7293741580000002,3249.9999993385104
469,0.4414208772816417,0.7385699938199495,0.0104119242265286,0.3413514459631622,0.426348185112757,0.0235816948864559,0.0113797984376816,0.0130959591914805,0.3491698373701016,0.358593916304267,9.134120781371808e-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)cc1,3,1.451782343,7500.000003679618
470,0.1378282066740481,0.7110508181875773,0.0,0.3560433398458459,0.3327143809122252,0.0,0.0106149044075132,6.257541731269304e-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,2,1.855544659,1899.999997909343
471,0.5815815404611311,0.7595812283997989,0.0310338684455353,0.2951831475838737,0.4471026479315743,0.0239002950862021,0.0660273502350117,0.0050394769050991,0.34734061053788,0.4557368029115627,9.134120781371808e-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,3,1.6182212459999998,6375.000007008495
472,0.4408158038449072,0.7051156583909463,0.00730814149132,0.2883621511241971,0.3934154663496692,0.023439002723562,0.006998991385379,0.0207954452883005,0.3524254089219521,0.303637601807153,0.0953852346661622,1.0,0.4446878179643812,0.3610585830385759,0.0927137868084769,0.9686842220524506,0.0,0.5042907245824673,0.0066306280418814,0.0622072743309023,0.8539662567984145,0.0,0.0124028036407011,0.0274336764861999,,0.0,0.0347880746639743,0.488181772666713,0.0,CCCCCCCCCC(OC)OC,3,1.43101619,7499.999991798188
473,0.5751822261089219,0.9365892087322788,0.0197034778994041,0.2648210227704608,0.4979394041599257,0.0364649911756295,0.0118174998297294,0.0301176825572867,0.3490739392155127,0.3765532941589931,0.0868458497702233,1.0,0.5257399785118169,0.3565990162413249,0.1595143782001266,0.9468428145840736,0.0,0.5274657225664897,0.0178768341085828,0.0730584761863324,0.8557272483252286,0.0388496878160307,0.0252369361552494,0.1526206604654727,0.0835286088292904,0.0214938429487352,0.0348119665369094,0.4877023581808107,0.0561117814257437,CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O,1,3.314,160.851785109736
474,0.5741955252862925,0.7051351207926374,0.0321859102515885,0.3159772783870796,0.3345352372290951,0.0,0.0038118074332877,0.0447117989200599,0.3524258177424204,0.2299073312989817,9.134120781371808e-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,1,2.774125132,245.99999986960992
475,0.9965237547353925,0.9361519781473576,0.0263227696510223,0.2754053879461365,0.4841115089503076,0.032587057488373,0.0111589390677102,0.0209112037520088,0.3534074613213425,0.4647233536577465,0.009205005846731,1.0,0.6955011289373527,0.3572198466910981,0.2773294507500595,0.9500137379907212,0.0116527067245972,0.6005192451395729,0.0238824733751189,0.0741006156281792,0.996617620698764,0.0276631566442409,0.050449965166594,0.1728570212230493,0.056942298091203,0.0145254234610793,0.0608763330396512,0.4131883882034816,0.2874413450673856,FC(F)(F)c1cccc(Nc2ccccc2-c2nn[nH]n2)c1,1,2.826662771,455.00000033301524
476,0.609029960088187,0.938005766811992,0.0646608206813278,0.1172015316246912,0.5396941871309491,0.0599401723330797,0.1357235868139692,0.0902511378862079,0.3252419812317859,0.4447651355528325,0.0240774399697925,1.0,0.803902500216611,0.3587595325711331,0.2584482599936163,0.8492846300585731,0.0286683763719989,0.5052663339252876,0.0859287728309476,0.112270164251542,0.8560598073541235,0.135482743853075,0.0966334207167941,0.0990542891149846,0.0951749303389007,0.0988742682305698,0.1745194819481311,0.4878989849310431,0.2937704753794444,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,2,2.167831558,3203.9999984344936
477,0.5957500989598798,0.936182399518982,0.0292167303390803,0.1191746784393948,0.4010951605521682,0.0,0.1356641613722951,0.0214218032345395,0.3490267851838103,0.4453023201400666,0.0463401253038865,1.0,0.6861612622538537,0.3596165159585854,0.1761060118149965,0.8490507297174003,0.0,0.5255131296859654,0.0355956250785725,0.0236892679203112,0.8556883268745789,0.0156635251828402,0.0383180404928368,,0.0239506741958061,0.0024334605870882,0.1745026067285018,0.4880197545446666,0.3523036251157235,CSc1nnc(C(C)(C)C)c(=O)n1N,2,2.54284164,614.0000004178772
478,0.4394238921100339,0.7042267289127924,0.008008867950672,0.2761781937726249,0.2393144360165433,0.0126340903972739,0.0660644881446455,0.0232831109144079,0.3524658694710767,0.2887373492037312,0.0090982735100735,1.0,0.6739850956327992,0.362697877449685,0.2048237624679208,0.976071845664945,0.0060587090966886,0.6982113732140286,0.0072663924857671,0.0514471734594843,0.7113012892531715,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105656329417,0.4883123195551333,0.0,OC(CCl)CCl,1,3.06914989,109.999999961698
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480,0.5732462889263743,0.7396435301774181,0.0410855321760129,0.2856132725550928,0.3994233036111755,0.0497644647164967,0.0109663497234128,0.0276907997967766,0.3472933039874525,0.415069876876923,0.0184810815636996,1.0,0.6470811346507677,0.3572198243405358,0.2019533851893006,0.9498354733380122,0.0119220905913562,0.584166721178347,0.0372766293708805,0.0,0.8556559941261602,0.0161929921688284,0.0286596999553728,0.1218629925191683,0.0534730385728846,0.0052359735152472,0.0348419505615459,0.4879322050203725,0.0776668594931398,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,2,2.044464885,1779.9999987340902
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482,0.4405211364067796,0.9676507041729392,0.00730814149132,0.0157044818550665,0.5044654636458347,0.0223844605761725,0.1437070573478542,0.0456099610348696,0.3513505422784265,0.3777168192790437,0.048307904424099,0.8959160185205037,0.8036750174161478,0.3589499952037684,0.2977044001980505,0.8234982337226123,0.0196286146468905,0.5259452772122253,0.0398556060415581,0.110341814996653,0.8535450768224356,0.1821257311369266,0.0735756856689393,0.059487604669143,0.0274887336643547,0.129903290430878,0.2040474040769972,0.4882536227443774,0.0,COP(=S)(OC)SC(C)CSCC1CC2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl,2,2.763,940.8750435762998
483,0.4394238559302439,0.7083839412921954,0.008008867950672,0.2718612317340468,0.3814911741137917,0.0126340903972739,0.0078286024531563,0.0113950958760366,0.3524210624326676,0.2451429086278958,0.0886045891416749,1.0,0.4086643104243463,0.3603260681093845,0.0876402889118182,0.965087168275938,0.0,0.6874058616210963,0.0072663924857671,0.0,0.7113017768922187,0.0,0.0057842228514477,0.0821353133628505,0.0287632497431238,0.0,0.0347353396085503,0.4883122561174478,0.0,CC(C)CC(C)CC(O)CC(C)C,3,1.270260333,10001.000004918045
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485,0.5815801175569277,0.7295913683391,0.02184128743641,0.3486383301437349,0.3569589889387621,0.012180793724421,0.0106884525335617,0.0121638630810325,0.3473550055824269,0.4228773303657359,9.134120781371808e-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-])cc1,2,1.638212475,3500.000003309274
486,0.5741225655561559,0.9423306164911376,0.0330766642253409,0.0312152928425586,0.492416301009338,0.0445509096199252,0.1359128064470631,0.0379737470060626,0.346773269396006,0.4264539638433908,0.0162303127096417,1.0,0.689283503967084,0.3572338607779463,0.2617924524254389,0.8463973414591474,0.0275497656649389,0.5317510708679263,0.0330202402974084,0.080051535166625,0.8559444837759247,0.031132085472433,0.0446706069979021,0.1761317754609496,0.0962106536458378,0.0216308618717268,0.1745499603293518,0.4879221178116952,0.1128398423468132,CN1C(C(=O)Nc2ccccc2)C(=O)c2ccccc2S1(=O)=O,3,1.643932767,7500.0000008347715
487,0.9956564023867112,0.7498890106890453,0.0062194421900671,0.3146306138130224,0.4949494922703967,0.0225818538579053,0.0116253400272517,0.0435574378557857,0.3545089495882886,0.3746855578094081,9.134120781371808e-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)CC1,2,2.681650017,645.9999996658762
488,0.4428127414277245,0.9378589734479306,0.0177200657178487,0.0307412515779305,0.3830417146224131,0.0448711045117825,0.135730464835501,0.0134201716986649,0.3515740012816987,0.5699222511047832,0.0205244918101572,0.839063669090139,0.7546137348573534,0.3607258308688418,0.2114865432441727,0.8698221531142355,0.007764696462892,0.468004932908333,0.0196009410750525,0.0,0.8550528509500339,0.0,0.0438705241877836,0.0132441881906793,,0.0,0.2040149869039916,0.4881071157206028,0.0,CCOP(=O)(OC=C(Cl)Cl)OCC,0,4.99831166,2.499999999471784
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490,0.5742473498437197,0.7286718884014969,0.0185831073457511,0.2832795917905913,0.4368460807199833,0.0252681807945478,0.0106851507915777,0.0612692333277024,0.3526110815986291,0.3069354809266821,0.0090982735100735,1.0,0.5708904211081359,0.3574511392118876,0.1566327979698086,0.9510923834491009,0.0060587090966886,0.4758840234416917,0.0168603293762683,0.1680395306758176,0.7129242573041852,0.0145902112202397,0.0262253364859692,0.0918161156091961,0.0024178479607451,0.0178640646069215,0.0347452203575942,0.4882590152122926,0.1638896052232326,OCC(O)CN1CCN(c2ccccc2)CC1,2,2.498430026,749.9999996268722
491,0.5747420605567883,0.7442932959536143,0.0249688236109186,0.3153596050124079,0.4159087823172391,0.0227906934468565,0.0110042678657649,0.0109470005455328,0.3488261037523261,0.5026396774375785,0.0292568759261472,1.0,0.6197311679093069,0.3571646859893264,0.2267495207189824,0.9496216913736932,0.0057133850297982,0.4265206467357516,0.0226540471615092,0.0524282837148027,0.8580519866209209,0.035789035019751,0.0252152985878814,0.1308976437904095,0.0610292439899824,0.0139159482636618,0.034886158217168,0.4877628289074386,0.0845255425490103,CCCC(=O)c1ccc2[nH]c(=O)oc2c1,2,1.768136825,3500.000000007804
492,0.5741885590802942,0.9380052255167908,0.0586947485104614,0.1140209247975009,0.5276997576847089,0.0835218672195356,0.1358804945485542,0.0652158685935097,0.346839320775981,0.4647843219858959,0.0259431500092148,1.0,0.7554662031621687,0.358755555661969,0.2492273681332731,0.8450310570249365,0.034716438681156,0.4339218280548401,0.0724843303819974,0.1019882870064706,0.8567922309217857,0.1281567365270677,0.0752237628450717,0.1345887053652235,0.1089486740464655,0.1073276608815275,0.1745175811335828,0.4878631355877769,0.1337686696995901,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,3,1.630895481,10000.000009716654
493,0.5769770326631611,0.9368645017039742,0.0107009244046794,0.2591277647006478,0.51388322880426,0.0,0.0126084521110185,0.0248638098914518,0.3254011348988166,0.3381394622441068,0.0758871788764607,1.0,0.4590327362956648,0.3558345550081567,0.1794195330128242,0.9431449714261344,0.0053748415262029,0.5034955730474419,0.0097088773549325,0.0,0.7231024504401546,0.02720462478391,0.0131533054978499,0.2335882416752579,0.0349164124699611,0.0284891197810459,0.017782976086702,0.5348755712079847,0.0952255970069114,CC(C)=CCC(C#N)(CCN1CCCCC1)c1cccc2ccccc12,1,2.937665808,399.99999980307956
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495,0.6027264691520677,0.9410235875048244,0.0844751479641322,0.0322091292511442,0.5929121248394643,0.0692208829634841,0.1359168580976045,0.0295328129185959,0.3454897055290537,0.4589865722817551,0.0379647779658519,1.0,0.689744563273053,0.3565251749217611,0.2494876340576663,0.8461918984694466,0.0208273397462149,0.531636657467432,0.0796537418509006,0.0,0.8557423751470313,0.0577715236704488,0.0801931190260481,0.3572196262313789,0.2517703477607709,0.0196349006821772,0.1745517029519553,0.4878461628857182,0.1793167547446193,Cc1cc(-c2ccc(N=Nc3c(N)c(C)cc(S(=O)(=O)O)c3N)c(C)c2)ccc1N=Nc1ccc(O)c(C(=O)O)c1,3,1.924959278,6830.000005146105
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498,0.5736098451768779,0.7461045849114487,0.0323442665135889,0.335253741195736,0.4897383559656089,0.0590255832975868,0.0110646785279105,0.0181026178684754,0.3468283150575723,0.4364669350677922,0.0205244918101572,1.0,0.6124312980208882,0.3572542453026999,0.2452560719104689,0.950013427250314,0.0118500928581839,0.4447901555405271,0.0293457373251198,0.0854602701351428,0.8570284161357965,0.0197704806794818,0.0371635501367427,0.1991926219969349,0.0787631117943359,0.012091962873991,0.0348640542205383,0.4878635348793947,0.0537494467412768,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,2,1.951904826,3500.0000007689723
499,0.5886715900359369,0.7431837829460549,0.0223757398206615,0.2713253610070741,0.4154975432506111,0.0118621935246749,0.0660253665240855,0.0235257764029478,0.3489163229610704,0.3987887916226514,0.0080257011527572,1.0,0.712742524374197,0.3574514772136308,0.2823775523937373,0.951093060874044,0.0112006014449907,0.5417814200775249,0.0203013595301808,0.0,0.8556533229019464,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.0106088868825269,0.2040017837063956,0.4880207042604269,0.2504154268614472,N=C1C=NN(c2ccccc2)C(=O)C1Cl,2,2.0294817590000003,2070.9999980471275
500,0.4422977583409069,0.7069577347932752,0.0140659949721886,0.322130687126221,0.2911396765264202,0.0353011962482369,0.0040585293883284,0.0266416410887282,0.347337652507924,0.3919539403152973,0.0103079165089854,1.0,0.5515058630102694,0.3635590500023802,0.1274045559171363,0.9801431919304698,0.0,0.4128804937713535,0.0127619834413893,0.061393305533338,0.8565319101113198,0.0,0.0181225712040949,0.0105399478433887,,0.0,0.0348414430563349,0.4879384409188536,0.0,COCCOC(C)=O,2,1.676517181,2487.999998311823
501,0.4429409047903037,0.7091203126603703,0.0312357726795858,0.2831949698638211,0.4079868042856711,0.0707450846593678,0.0050966165144497,0.0376934242552464,0.3468281064868621,0.4066698822352781,0.0397479994135888,1.0,0.5850532509347987,0.3626708888347882,0.1679611134983343,0.9762827994993568,0.0238338483839645,0.4136847593356271,0.0283400082613458,0.0908690051036606,0.8571627295794211,0.0,0.0363967834569857,0.0466574788514509,0.0233258526649072,0.0,0.0348765907193793,0.4878629933268934,0.0,CC(=O)OCC(COC(C)=O)OC(C)=O,2,1.695412021,4400.00000409997
502,0.5760725979619632,0.9363752194705072,0.0237217680476652,0.118438211743151,0.3994997324667163,0.0355504021401366,0.1356451982698461,0.0366014351417766,0.3490166330145292,0.4818570309202475,0.0287893285198262,1.0,0.7034897919970383,0.3611793072641219,0.1731002885716553,0.8493781185909465,0.0116075846498494,0.5028768458484676,0.0306100824338643,0.0559991900119529,0.8568577021179253,0.0171752618554188,0.0383814797665669,0.0140969758704467,0.0048356959214902,0.0136034582332398,0.1745016958084395,0.4876695408716225,0.1720371265664554,CNC(=O)ON=C1SCCOC1(C)C,0,5.560858715,0.6000000006453813
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524,0.5818423315865122,0.7572220472583944,0.0512163740374908,0.3223495438486399,0.424848565359897,0.036223780973517,0.0111997503517201,0.0159878580114019,0.346850842070009,0.4763054866380726,0.0103079165089854,1.0,0.7459190277032359,0.3569847524005008,0.2610754562991542,0.9488194323765364,0.0269274320848353,0.5244412313423872,0.0464682746358721,0.0508776311414073,0.9953575363327104,0.0133433494875158,0.0474626188965941,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.0349796310546851,0.4852275402293253,0.2244119713613493,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.57433999,599.9999994536256
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530,0.5772639287483481,0.7753429136964561,0.0244739602921672,0.1142313498498178,0.4599902606230936,0.0,0.1357757618204551,0.0352140351206364,0.3488937136398104,0.4711618153150613,0.0165097919727619,1.0,0.7452184909849395,0.359860542004683,0.2326778941089599,0.8479797755542374,0.0,0.470430059104542,0.040380021910526,0.1406300994791955,0.855915647111239,0.0509743721114812,0.0534376117094114,0.0725010987164638,0.0599266313583953,0.0797581276777262,0.1745148555027978,0.4879707581938228,0.280862658970829,Cn1c(=O)c2c(ncn2CC2SCCS2)n(C)c1=O,2,2.211152562,1835.0000009286675
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532,0.4415807104052469,0.7655835056584825,0.0135157069617371,0.2871941253414094,0.3749174590089806,0.0237243870493498,0.0663184074922964,0.011754967018168,0.3489151485268366,0.4231514013052125,9.134120781371808e-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,2,2.028988303,2300.0000012098735
533,0.6089655644693261,0.7638898452750902,0.0432114649933688,0.310540492723626,0.5876069622202006,0.011719501361781,0.0119787619232324,0.0804429895246771,0.3527049181066715,0.3748085611428601,0.038731355634728,1.0,0.5864661183255374,0.3565303674228816,0.2094905101595365,0.946556629108538,0.0,0.4897007432557839,0.0392054740396185,0.2178327926773688,0.8532422203930895,0.0638651741287523,0.068869954484347,0.4350302286262685,0.135836931736086,0.0340528793319421,0.0347526446360263,0.4882398636761398,0.3003356387124937,CCCc1nc2ccnn2c(NCCN2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.2419157060000003,300.00000022745445
534,0.5770043741442541,0.7490440425430508,0.0310299095389853,0.2890692303159763,0.4649822113662594,0.0244962839219488,0.0107099600807145,0.0216496386200338,0.3253628391880712,0.4137312170859923,9.134120781371808e-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/c1ccccc1,2,2.397189991,1070.9999988670606
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537,0.9965227780994896,0.9361504161118244,0.0113541439854312,0.2758500189406511,0.3909595861876439,0.032587057488373,0.0107239214832186,0.0101390340728975,0.3534136245190246,0.5007498108136546,0.009205005846731,1.0,0.707796367603286,0.3573645612059239,0.287535154906474,0.9508232651011616,0.0119117249191058,0.5691220731378273,0.0103015391246565,0.0,0.9966161470641368,0.0417202326625536,0.0304893021759536,0.0676609755660857,0.0274166778706938,0.0161126027959447,0.0608762918083445,0.4131886849848807,0.1973042008530449,FC(F)(F)c1nc2ccccc2[nH]1,0,3.822672345,28.00000003176135
538,0.5736797029689875,0.9365875779060436,0.029830360854332,0.2648187744899004,0.4882313073053017,0.0244962839219488,0.0116356859024769,0.0244281598726796,0.3490396498317597,0.3411153942732645,0.0963203294788042,1.0,0.519086876270867,0.3567215717456758,0.1363866035543945,0.9474392678909012,0.0,0.5496074839684708,0.0270648874840609,0.085352973795941,0.8556424600882652,0.0132215227408378,0.0239099647068724,0.1279312997113219,0.0573109837035973,0.0045344860777466,0.0348064252174079,0.488012198808355,0.0995520677282455,CC(C)(C)c1cc(CCC(=O)NCCN)cc(C(C)(C)C)c1O,2,2.312672268,1560.0000005868033
539,0.4394251216750973,0.9377188983117596,0.008008867950672,0.2437359180433768,0.5327391001731855,0.0126340903972739,0.0111498967880692,0.0113950958760366,0.3490921129487824,0.2880892048891847,0.1359769876845793,1.0,0.4112287848288242,0.3573507291241533,0.1363981050898801,0.9505541946334568,0.0,0.590941139007588,0.0072663924857671,0.0,0.7113035962727423,0.0706185412242019,0.005856858620532,0.340530320913507,0.1137587468944,0.0727186811885238,0.0347353797892101,0.4883121230404593,0.0,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,0,4.598,10.009613597313729
540,0.5959063588177147,0.7656672728351667,0.0241176587026663,0.3204304375255172,0.4406418595774902,0.0111906166149052,0.0112774607269945,0.0151623148752094,0.3490840484467406,0.4721136337272031,9.134120781371808e-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,2,2.356452289,1000.0000011146126
541,0.574675698623748,0.9363369668010189,0.0,0.2520965998777656,0.474265212276434,0.011091493833384,0.0114719159427004,0.0315667794509124,0.3525270109141867,0.3580245535610265,0.0476466162820331,1.0,0.4300529235552029,0.3569764811088233,0.1576464401936662,0.9487261997006524,0.0,0.5175179308747306,0.0,0.0539789362881981,0.5774955225604971,0.0103605389184842,0.0071564101648109,0.2171945761841615,0.0479013483916122,0.0139625960406593,0.0175633963315746,0.5354331511617308,0.0641457775893666,CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1,2,2.450943117,999.9999992340797
542,0.9965240132143524,0.9361533150162996,0.017094558482947,0.2754036718888224,0.5144747345810691,0.0443065588501541,0.0109876816167489,0.0474845627396693,0.3524231234920922,0.4652449132809176,0.0186794855553118,1.0,0.6807257487885848,0.3572495225007753,0.2183898060692646,0.950103394744396,0.0116527067245972,0.4001045614108952,0.0155097789192004,0.0557414047738224,0.9966183831608438,0.0511720060777569,0.051754787134244,0.1863324049473865,0.0596824975372054,0.0212463502905193,0.0608763527743894,0.4131882595387857,0.2032848188963065,CN(C)CCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.561543805,999.9999988987114
543,0.6089621805267209,0.7692562034315251,0.0544270472495496,0.3096201400485366,0.5520128457494282,0.0,0.0119546800018023,0.0407063917541088,0.3488176067938843,0.4674632151169637,0.038731355634728,1.0,0.6435520886604383,0.356530247731893,0.248248548419594,0.9465552899451394,0.0,0.5077067199001208,0.0493812970313032,0.1016765843802512,0.8558735546175678,0.0660746732704561,0.066333744721192,0.3431177404108804,0.1612014451638662,0.0254922727997105,0.034815405085704,0.4879690467347098,0.3202990856338372,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2[nH][nH]c(=O)n12,1,3.154784974,300.0000001730376
544,0.5765976289426404,0.7533882310935173,0.0539559373700983,0.2640554306814837,0.4377878990664646,0.0252681807945478,0.0077099290118448,0.0455276778430201,0.3490474941225209,0.4562246786616952,0.0372370417608103,1.0,0.6880675158046972,0.3600014382188991,0.1725087246507661,0.9637989262562358,0.0236325105833607,0.5463202753668284,0.0489538621791993,0.0286317194552897,0.8556879176449111,0.0278117339610775,0.0502874809009522,0.0364448412033468,0.1143105916217704,0.0085954143019771,0.0348082790560932,0.4880055383960214,0.3646448177469595,CC(O)C(O)C1CNc2[nH]c(N)nc(=O)c2N1,2,2.382469122,1000.0000004524128
545,0.9965234222982178,0.9361524504439324,0.0284328668421781,0.275847131474438,0.4485566832255722,0.0447678512127941,0.0660854973201776,0.015115935560684,0.3472690286680515,0.5020292537744112,0.009205005846731,1.0,0.9143668811212624,0.3573364457041756,0.3915148027621238,0.9504299250358836,0.0324145371465605,0.5250747228969751,0.025796950485803,0.0265388823119662,0.9966660802411552,0.0486501133071431,0.0603735300253046,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040106057496987,0.413188392450377,0.2128790436820397,O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl,1,3.73679186,54.99999998219665
546,0.5784593154070812,0.9414202652712118,0.1177933054890239,0.0320192726506618,0.6345034920734679,0.1147173788776183,0.135958514682412,0.1303430414881694,0.3449566427629489,0.4596654797880796,0.0145387629168595,1.0,0.7975050157332483,0.3568426020098788,0.2431078713730116,0.8461013239668996,0.0298045866342459,0.5100124885029457,0.1128930874086312,0.164288744619897,0.8553523566739875,0.0502300395567985,0.1520432159627119,0.3802456897671222,0.1604168837273496,0.015338868204671,0.2040106140727187,0.4878236837962113,0.25086800302621,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,3,1.905031087,10001.000007715524
547,0.4410046466153863,0.7051379718228502,0.0109622122369801,0.0599323680961895,0.382142839858776,0.0335766908642588,0.1355709035578058,0.020098969839341,0.3415588813133303,0.3546373169686451,9.134120781371808e-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,1,3.05533967,177.99999998111676
548,0.5747238423561847,0.9379892590002242,0.0187335457946515,0.2565813314624766,0.5141981337895255,0.0126340903972739,0.0126047933589352,0.0359878645824257,0.3473260860947463,0.3494441527645044,0.0664126991678798,1.0,0.5007647990724393,0.3558356895030066,0.1744545981540485,0.9431476265827476,0.0053748415262029,0.5409190858314505,0.0169968211777805,0.0,0.7123190251801128,0.02720462478391,0.0186825590301081,0.2623972067505952,0.0531290427330158,0.0284891197810459,0.0347355475537924,0.4883115882685427,0.0938828665670436,CC(C)=CCC(CCN1CCCC1)(C(=N)O)c1cccc2ccccc12,1,3.693437108,70.99999999143682
549,0.4419161080898377,0.7431806903044672,0.0275817019339258,0.2761278402594628,0.5208664088470533,0.0590255832975868,0.0112947512766051,0.0244680465751673,0.3489075464612512,0.4554136982916204,0.0467216441581272,1.0,0.5381765364810316,0.3572043081717845,0.23658260618455,0.9498367465365136,0.0058740282821991,0.4198101381787735,0.0250246942404051,0.0842686046560849,0.8560894218064602,0.0478670704217654,0.0312902521303203,0.3492758201877678,0.1413290565757057,0.0286910284485591,0.0348356130524704,0.4879716201579434,0.0,O=C(CCc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O,2,1.959514802,3999.999995737355
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575,0.5742808925220204,0.9363672841366226,0.0164571745283952,0.2687770583133965,0.4533230662495213,0.0235816948864559,0.0660273634489277,0.0441300839935137,0.3490717221777885,0.3847501314277592,0.0287893285198262,1.0,0.6170186508375312,0.3574603082523422,0.1719766499325345,0.9509035459291908,0.0055595223406923,0.3934664496935539,0.0149314847075303,0.0792362395844009,0.8556817784239732,0.0125062767852494,0.03143675098544,0.0843770034340402,0.011514283189158,0.0060459814369954,0.2040017858006415,0.4880086195608513,0.1300708220926214,CN(C)CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1,1,3.340576808,130.00000011085288
576,0.4422946926037245,0.7399350336714692,0.0140659949721886,0.2980366322946938,0.4326847416931372,0.0353011962482369,0.0660273371665353,0.019454453114988,0.3491178639564228,0.3912466201460096,0.0394734512273189,1.0,0.580240610663992,0.3572145730860339,0.1913036924032252,0.949722017388928,0.0,0.3799514973267306,0.0127619834413893,0.0500623355591832,0.8565357986009678,0.0161929921688284,0.0247258457253612,0.1195131538982542,0.0259022648753354,0.0052359735152472,0.2040017850496958,0.4879395537516979,0.0,CCOC(=O)CCCOc1ccc(Cl)cc1C,2,2.257186585,1419.9999992859503
577,0.5759840742545717,0.7119106624019012,0.0245056315445673,0.3610546354113615,0.3388082184791351,0.0,0.0106762330454643,0.0060869999774567,0.3473657992491202,0.325379945892702,9.134120781371808e-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)Nc1ccccc1,2,2.130880314,999.9999995248647
578,0.4413989600873886,0.7295845688355314,0.0067578534808685,0.3470724071369539,0.339655642293069,0.0118621935246749,0.011184547974374,0.0059087712177403,0.3473602658162276,0.3264045147825672,0.0205244918101572,1.0,0.4810624671674383,0.357032065896821,0.1993293912215254,0.9489718931596924,0.0,0.5263019260341955,0.0061313553995079,0.024338748829441,0.8556414520722289,0.0115556796277628,0.0056635449507774,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348050488711231,0.48802119178609,0.0,CC(=O)c1ccc(C)cc1,2,1.981553279,1399.9999983935716
579,0.4413139187117569,0.936119271099376,0.0349888160889962,0.237705916607961,0.4392019408049233,0.0730607752771648,0.0665454225431523,0.0634601489306554,0.3524256982062403,0.4028592739769633,0.0602782474041725,1.0,0.7276980812268817,0.3613975527578636,0.2392960113047519,0.9701215690768088,0.0470439285923704,0.5306234584542074,0.0317451195201235,0.0,0.8544653453065666,0.0680286386696066,0.0547674289586091,0.0268512759476997,0.108417631455319,0.0285482813839441,0.2040281857862642,0.4881308417886867,0.0,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,1,2.889,399.6698105423239
580,0.5959611431102652,0.9368245872618772,0.0246679467131178,0.2666081580807903,0.4796712332261628,0.0343675026457437,0.0115235909359009,0.0278369569070141,0.3548433487859929,0.3978011019229929,0.0375115899470802,1.0,0.6429852358592677,0.3567641497214048,0.2296293852686718,0.9476568942070204,0.0057442031551818,0.3764213361274257,0.0223810635584849,0.0235634225427433,0.8558065675943698,0.0686667431716341,0.0410705978113677,0.1437181792506458,0.0336417009830163,0.0375888599884167,0.0348147252373446,0.4879883631612012,0.184544535013401,C[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.455306338,1000.0000007986778
581,0.5783429169015675,0.7344658961695287,0.0191571487955026,0.2992051489104452,0.4130110551518017,0.0,0.0661020646436203,0.01517726340069,0.3524312514037904,0.4027754687033595,9.134120781371808e-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)n1,3,1.647112919,7500.000005718175
582,0.9965232524475798,0.936150755275604,0.0080405392030721,0.2754215960796403,0.4649646635238892,0.044449251013048,0.0111708215257454,0.0307100056918795,0.3490951583890961,0.4641036693140558,0.0383705405650645,1.0,0.6255879225898815,0.3570657501007942,0.1912069671360715,0.9491333753179042,0.0116527067245972,0.528052504071489,0.0072951276018749,0.0788598696875671,0.9966170931480892,0.0130729454240012,0.029934815150691,0.147856922517392,0.0391923478606474,0.0232531462657987,0.0608763231156632,0.4131885038248306,0.0678288453071069,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,2,2.735156168,525.0000002132646
583,0.577236600924026,0.936592562927566,0.0291335933015301,0.2583946819244936,0.4973175035499222,0.0464918128631422,0.0109600687814359,0.0256212247275853,0.3490978419508778,0.4149779956172582,0.0576803150518898,1.0,0.5924837651085177,0.3572398269235187,0.1802300033732837,0.9499163981614644,0.0,0.3762023980998268,0.0264327149296887,0.0502281502322774,0.8572997094766799,0.0323118103263476,0.0388284399494072,0.1284579372709053,0.086051131112037,0.0109716951248483,0.0348610237024424,0.4868979087869678,0.1059068880089493,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,3,1.521661015,10000.000002580584
584,0.5736108303873111,0.9402595945421558,0.039652408004909,0.2604489395693664,0.568557137531523,0.0824645860211489,0.0120708008627735,0.0318363853816186,0.3488702392664493,0.5484656026664917,0.038731355634728,1.0,0.5863658858766163,0.3566129370599772,0.2360919219779347,0.9469355979142056,0.0175942960133657,0.4421157478497489,0.0359763653670012,0.0492196822288101,0.8580000743815213,0.0774409420759437,0.0506416753579888,0.3989675849646708,0.1541689768205266,0.0342343044846619,0.0349050928177488,0.4877630748790446,0.0367318714601584,CCOC(=O)Oc1ccc(C2(c3ccc(OC(=O)OCC)cc3)C(=O)Nc3c(C)cccc32)cc1,2,2.07508779,3999.999999157713
585,0.5740459060019314,0.7286283876638769,0.0012826857222035,0.2907955999087972,0.3724517099647423,0.0,0.0660244431439786,0.0192385756222371,0.3524335291172109,0.3011370523050451,0.0103079165089854,1.0,0.5349022331268682,0.3574511310290102,0.1802253078693669,0.9510923632237646,0.0,0.4741102364895496,0.001163772202367,0.1078679590396907,0.7128206908884269,0.0051802694592421,0.0128654012336314,0.0554854058182344,,0.0069812980203296,0.2040017819757477,0.5355849351955807,0.1124274189890514,CCN(CCCl)c1ccccc1,2,2.474485887,616.0000004878307
586,0.5745555255210373,0.7364523893295309,0.0209069854906074,0.3142787722330918,0.4557688753308969,0.0118621935246749,0.0106995318628149,0.0632692999931048,0.3491095385473509,0.3556861939715582,9.134120781371808e-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)CC1,2,1.979402066,2750.999998719645
587,0.5736076438975559,0.9361315067186434,0.0262871394920722,0.2430028512562789,0.3692935461093589,0.0363584774466237,0.135573131949151,0.0281367490967956,0.3468372393691785,0.4249667803745687,0.0466609714865643,1.0,0.6793622104998396,0.3609286030052678,0.1635074132867688,0.8507290810740643,0.0166339166881091,0.5493812929719334,0.0377866776817944,0.0510567384769744,0.8558243329119918,0.0,0.0288987311448453,,0.0239506741958061,0.0,0.1744982651223863,0.4879123566237099,0.1009993381693074,CC(=O)NC(C(=O)O)C(C)(C)S,2,2.301148093,956.0000003686004
588,0.5740895327813706,0.7647590263966864,0.033108335477741,0.2184561552266553,0.4638411519093478,0.0363584774466237,0.4201126160747959,0.0238464449461334,0.3468478423663766,0.4014853630662405,0.0205244918101572,1.0,0.753740443221199,0.3574204316928434,0.3004396092041936,0.8652749504997505,0.0117990747112911,0.5132539123427833,0.0300389720012212,0.0901587481921727,0.8558308996997395,0.0182534351379825,0.0475524239818279,0.0832163690511107,0.1444158194941497,0.0039269801364354,0.9999738160696664,0.4879123384239087,0.1230746366824239,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,3,1.936881021,7100.000005455073
589,0.3470218346038323,0.968892535615264,0.0,0.22600177173192,0.5425982780614902,0.0,0.0665974824842035,0.0285325325244684,0.3538256236307601,0.3783852262122559,0.0795467978141603,1.0,0.6066022298048526,0.3587422799302269,0.3908459288152122,0.9566883025917527,0.0279545825022093,0.6620616286776555,0.0,0.0,0.6066156164283615,0.363254155966027,0.0703302162463257,0.1526194937613612,0.1215070662981668,0.2433809772061912,0.2041000579034165,0.7880061254278539,0.0,ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl,3,1.815354988,10001.000003214085
590,0.5732456338404004,0.705295326175687,0.0103010748431283,0.2740748685576326,0.3670889997460329,0.0,0.007579970796816,0.006170181927118,0.3524240071495383,0.212515369938642,0.0965032060101192,1.0,0.406529890001279,0.3605001744883659,0.0819888912247431,0.9659717680300848,0.0,0.7102789330017177,0.0093460965140712,0.0264315859727644,0.443010866465104,0.0,0.0056214378767272,0.0710576702212785,0.0048356959214902,0.0,0.0174248893535797,0.5357766172201838,0.0881776081960218,CCCCC(CC)CCC(C)N,2,2.370505485,730.0000000846566
591,0.4423411887016233,0.740312976996397,0.0177200657178487,0.3294759533181641,0.4028993257209665,0.047020697610018,0.0109187775707509,0.0129637405902074,0.3473636627100222,0.4552763479534349,0.0200569444038362,1.0,0.5780381147956104,0.3572525665095219,0.2261227081514406,0.9500028682670252,0.0,0.4150440276086813,0.01607729746233,0.0302896683678868,0.8565608775638001,0.0272792281255062,0.0256734404557135,0.1151399568979307,0.0305022958324329,0.0126407582727362,0.0348451056198077,0.4879225497786004,0.0,CC(=O)OCc1ccc2c(c1)OCO2,2,1.965998621,2100.000000713
592,0.5961730189743413,0.7583720695949506,0.0235634117856647,0.335382860519469,0.4842718058716194,0.0244962839219488,0.0110675792427367,0.0206616962840889,0.349147515795833,0.4057669906645327,9.134120781371808e-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-c1ccccc1,2,2.415,1128.1076906023538
593,0.4413992180743864,0.936427926851153,0.0067578534808685,0.2606750038950791,0.4003171871785039,0.0118621935246749,0.010861196734457,0.0059087712177403,0.347294894547109,0.3162034217326875,0.0693810815382433,1.0,0.4404498856054729,0.3573960654478011,0.1423386076392617,0.9507654714593766,0.0,0.5256645055661775,0.0061313553995079,0.0,0.8556385294587131,0.0192038120407299,0.0056275803000772,0.0843463610442888,0.0190096627068851,0.0096190975643118,0.0348050583413825,0.488021159900331,0.0,CC(=O)C=CC1=C(C)CCCC1(C)C,2,1.622171116,4589.999994937679
594,0.5956393113806617,0.7563066184939,0.0284328668421781,0.297183148030809,0.3417328135418132,0.012180793724421,0.066025779390335,0.0153478392351927,0.3473441202152808,0.4837589333987419,0.0103079165089854,1.0,0.8502899748770143,0.3596534979861887,0.2815843661061535,0.9620246650587184,0.0048868076169572,0.526398456522285,0.025796950485803,0.0,0.995200789362088,0.0279953641395305,0.036874950766912,,0.0345428495674741,0.0160236895644876,0.2040017824965579,0.4852884032628061,0.371778607303475,Cc1[nH]nc(Cl)c1[N+](=O)[O-],1,2.664233541,350.0000003020919
595,0.5744050942874408,0.7036974437353822,0.002565371444407,0.3018729105618861,0.3650386415632499,0.0,0.0064521050085097,0.0516986036978472,0.3524210605053349,0.2028497950210507,0.0379892600421372,1.0,0.4422781940653091,0.3614521558279184,0.0816607468846732,0.9706502598183951,0.0,0.5305203720997218,0.0023275444047341,0.0,0.7119402977688609,0.0,0.0131897256237013,,,0.0,0.0175317251856993,0.5354933260017747,0.206893411216863,CN(C)CCCCCCN(C)C,1,2.7421710110000004,311.9999997861659
596,0.5740460069814903,0.9375148693647376,0.0301154021259328,0.267132300841313,0.4979081388538545,0.0597974801701858,0.0100899935982272,0.0600973199649822,0.348879697049427,0.4324530886107386,0.0656604808865529,1.0,0.5833256952925324,0.358164045321071,0.1861939186325154,0.9544646535101036,0.0174096151988763,0.4176962481619193,0.0273235035290314,0.1097339523233914,0.856858988456928,0.0522299782642301,0.0383767113553355,0.1979198758692385,0.1040940492167672,0.0490521307512847,0.0348608617932497,0.4878635053671795,0.0586092222640583,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,1,3.636454028,76.9999999738738
597,0.57404599401198,0.9380428035448616,0.0012826857222035,0.2561237215300393,0.4856759197359479,0.0,0.0115899521254041,0.0238470302253237,0.353407482964493,0.3029399266160434,0.065853480106604,1.0,0.4334238483608548,0.3568946800441371,0.1721519646036048,0.9483268774636598,0.0,0.5355924269970846,0.001163772202367,0.0479207204105504,0.7128011442765871,0.0194707514526286,0.0072806849485434,0.1464529436568605,0.0072535438822354,0.0261298989761007,0.0175027911710008,0.5355849004852158,0.0622933522641821,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,1,3.250056089,165.000000166536
598,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,1,2.81727295,450.000000497621
599,0.5741561464526439,0.936382098546916,0.0184524634296007,0.2687345354691174,0.3425588293220173,0.0354438884111308,0.0066294564751303,0.0299332703662535,0.3489148899629634,0.468775715016975,0.0287893285198262,1.0,0.6545979702992473,0.3612005023727315,0.1756164754094937,0.9691240642250036,0.0116075846498494,0.4433567585234505,0.0167417970223235,0.0308318529378149,0.8567081279802163,0.0598165993353645,0.024879535896496,,0.0072535438822354,0.0189576095139968,0.0348444478284851,0.4879118559879792,0.12919726475843,CN1C(=O)OC(C)(C)C1=O,2,1.825353308,2139.999998000571
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615,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,1,2.817,450.2829101621633
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618,0.5761577400979523,0.7408788951137154,0.02182149290366,0.2746992934087284,0.4592477478849562,0.0244962839219488,0.0114277422010012,0.0209140110238597,0.3473796078212725,0.4218316695069768,0.0381721365734523,1.0,0.589217502468781,0.3568540699916638,0.2143218055854772,0.9481062569501978,0.0059250464290919,0.4697790946402881,0.0197984949982938,0.0828510900923551,0.8556594792154458,0.0297821439408476,0.0252824741054559,0.2107019354590277,0.0562755487149115,0.0222669784574719,0.0348385972677314,0.4879527686059332,0.1377255009042115,O=C(O)c1ccc2c(c1)CCC(Cn1ccnc1)C2,2,2.109031925,1993.9999977570758
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633,0.9965232095785204,0.9361515585738118,0.0284328668421781,0.2758496331957568,0.4278920120440705,0.0447678512127941,0.0107363365104568,0.015115935560684,0.3472973361027399,0.5028428599865503,0.009205005846731,1.0,0.8364303358448741,0.3573407750005995,0.3115803833637591,0.950748308021816,0.0224437502141896,0.5251840773323113,0.025796950485803,0.0265388823119662,0.9966657822228648,0.0439911866722915,0.0486743551861423,0.0676609755660857,0.0512502846513989,0.0148320227955123,0.0608763166025983,0.4131884252599825,0.2401203256174005,O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)nc12,0,4.339992455,10.564999997223904
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659,0.588790012280646,0.7638899210278758,0.0057997980957659,0.3167607376251527,0.5146658481891654,0.0,0.0120443221448012,0.0696575983878007,0.3524210626381338,0.3532561098062842,9.134120781371808e-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)c2ccccc21,2,2.4477904,1249.999999512477
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696,0.4426334539729779,0.9354317220470448,0.0288327164037292,0.2612192014810936,0.5778130957787486,0.0597974801701858,0.0117213664749872,0.0229552688756188,0.3471708560178084,0.4093017589474187,0.2132570165384081,1.0,0.4715547640349802,0.3566286719908184,0.1363143900309549,0.9469570899883358,0.0118500928581839,0.3823796924433943,0.0261597313266643,0.024338748829441,0.8566990121641557,0.0314999687694481,0.0306195863317365,0.2856327948366508,0.1508320116068511,0.0089544531264267,0.0348605906308552,0.4878635977883284,0.0,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.879824692,7000.000003474699
697,0.5745714753539028,0.9352114937135227,0.0270432906431243,0.1202058362673545,0.5108313943318232,0.0588828911346929,0.135542144468127,0.0476754517345887,0.3488822516718065,0.4763376956899337,0.0674293429467406,1.0,0.6410516320111287,0.3572206575866348,0.1809285459163425,0.8521854324330055,0.0120961246183141,0.3877874435339954,0.0336236777356728,0.1140919895904325,0.8569538480350508,0.0514704013165773,0.0521435916251232,0.1033155777933128,0.0479309666602339,0.029405360275171,0.1745026612949629,0.4878627516744159,0.1006454357079599,CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.858335132,53.00000000251016
698,0.4423402707348545,0.935423674860716,0.0177200657178487,0.2681810098386113,0.3724759575525594,0.047020697610018,0.006006530244914,0.0319833553461077,0.3491343562885002,0.4059540483928864,0.0385383564146769,1.0,0.5531765686800466,0.3618043413119137,0.1431190509625305,0.971957865050208,0.0057442031551818,0.4101878203432041,0.01607729746233,0.0,0.8565666589411959,0.0122566491390155,0.0253285869552487,0.0217098382663068,,0.0154817038650345,0.0348450738372514,0.4879225492860888,0.0,CCOC(=O)CC1(C)OCCO1,3,1.365976915,7499.999997352464
699,0.5742607503554786,0.9388964280074262,0.0719016607612977,0.2503133021767827,0.552288640552616,0.0987570325603943,0.0660276192226763,0.0743833663559061,0.348908818262249,0.4334046376859258,0.0357528505756285,1.0,0.6845361784679802,0.356699876696156,0.2377898702652354,0.947201495780095,0.0749108221889605,0.5300839931136082,0.0652358973437976,0.1224713308363857,0.8560133494428891,0.0600812930556491,0.0656555447237003,0.1561316435108248,0.4796627286366337,0.0200161899427811,0.204001791219459,0.4879714848151829,0.0729968318891392,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]12,2,2.292205625,2371.999998265693
700,0.5748643751908074,0.9378812286691228,0.0233140006730141,0.0242833613131547,0.3686341542655977,0.0351207343328839,0.1391548435679649,0.0295865942454717,0.3513512087939071,0.4543041295203617,0.0072276769817108,0.853383920378344,0.9290752121189984,0.3637236563854237,0.2578979383284388,0.8417353724377071,0.0173260121433718,0.5456257901908795,0.0337637614266984,0.0311036371654511,0.8541545998552852,0.0,0.0486891074448377,,0.0145070877644708,0.0,0.2040149895593396,0.4881193894216327,0.1014821758911482,COP(=O)(/N=C(\O)C(Cl)Cl)SC,1,2.702532205,499.9999995413613
701,0.5744909785759347,0.9367952717941818,0.0,0.2481073789813695,0.4932316010612185,0.011091493833384,0.0119739183025794,0.0305499997847843,0.3524658694710761,0.3560025600454224,0.0491308074672149,1.0,0.4323205802264394,0.3565435601563473,0.1737629153574278,0.9466099958349088,0.0,0.5278646619421405,0.0,0.0524705134128119,0.604960474925644,0.0498399575377531,0.0076599856115607,0.2947135088134251,0.088255949006193,0.0597388311317389,0.017545804340658,0.5354780162857254,0.0626891328940117,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,2,2.448965722,1089.999999095677
702,0.5877918635725325,0.7306642433223867,0.0265880163898731,0.286668552960896,0.4548830076087973,0.0230528101395801,0.0109625434734101,0.0173544552899103,0.3491458103238561,0.412919584682941,0.0389142321660431,1.0,0.6123709832450348,0.3572458512920705,0.1978653563774902,0.9500443789806564,0.0,0.4436240707457609,0.024123129972522,0.0529704682847307,0.8572746300355495,0.0225375006214616,0.0323466689410009,0.1099765274904353,0.0426488907383271,0.0155848804347312,0.0348578847889258,0.4869003281045652,0.1969746574556325,Cc1cc(C(=O)NNC(C)Cc2ccccc2)no1,1,3.464427584,88.99999994196939
703,0.5890877096991762,0.711146783634206,0.0097864169916269,0.3708480953303589,0.2919750110318114,0.0,0.0057402844877437,0.0116102892652458,0.3523491959243575,0.2551053219923371,0.0409576424125007,1.0,0.5048191033865701,0.3619485385332511,0.1185585165489325,0.9736737821319948,0.0,0.5394655777214123,0.008879150877319,0.0499744688644416,0.7297398553600002,0.0,0.0126907242874218,,0.0048356959214902,0.0,0.0184097897268372,0.5301446079144007,0.2985991498472787,CC(C)=NN=C(C)C,1,2.423559582,423.00000038255695
704,0.5772515413594175,0.941207257753948,0.0516241414121419,0.0315769812984435,0.5369655382459482,0.0557415262348305,0.1359128241769657,0.0385766401127713,0.3467875616159281,0.4363576384574291,0.0832937662622987,1.0,0.6746538114729379,0.3572479549457188,0.2001935386028371,0.8463985364340464,0.0159353717681372,0.443595964369734,0.0498482426680554,0.0816021877400204,0.8573475439115238,0.0313807737437074,0.0638946193591304,0.2061012852878498,0.0536872082406439,0.0368639181238641,0.1745499631606308,0.4868961412605547,0.166792496115875,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1,2,2.160886517,3000.0000012322353
705,0.4422974546675624,0.935196903938047,0.0140659949721886,0.2653809603366258,0.4750782930252039,0.0353011962482369,0.0102080913108172,0.0251164715895361,0.3490696837020257,0.4135594091157214,0.1165604808610965,1.0,0.464645357656772,0.3579568318172629,0.1221824010975928,0.953484921894188,0.0,0.4148069978868748,0.0127619834413893,0.0576847491754266,0.8565668625311581,0.0,0.0182788260649381,0.0999504972476388,0.0228294064501294,0.0,0.0348414453810933,0.4879386207193199,0.0,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,3,1.491987405,10000.999997188737
706,0.5956543939156005,0.7287859138770384,0.0127714325303351,0.298756155430247,0.483297953599253,0.0,0.066026091764593,0.0484041649072842,0.3548175761212613,0.346884578108014,9.134120781371808e-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)nn1,1,2.814115184,482.9999998114583
707,0.5741191442398834,0.7429790095408929,0.0060452503018666,0.2863038563737511,0.4595428125283894,0.0,0.0113731515153261,0.0314798062343212,0.6191976204358205,0.3071230634718558,0.0090066018551187,1.0,0.481660402953753,0.3570351130946087,0.192018444687307,0.9490256898328592,0.0,0.5506696145737591,0.0054848152870817,0.1145268778211588,0.7121056923888276,0.0155408083777263,0.0141267527503442,0.2014035829446618,0.0345428495674741,0.0261298989761007,0.0175073939772727,0.5355635971901719,0.1399525732610134,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,2,2.703052235,500.000000376293
708,0.4403908329173833,0.9378663007955008,0.00730814149132,0.0157046155270569,0.4906611204591771,0.0223844605761725,0.1437064351955495,0.0134201716986649,0.3516282227134624,0.3765773825592176,0.0282712311306783,0.8901678249827494,0.6652151865255221,0.3570405537381966,0.2398759545331208,0.8234989145533601,0.0056513233957859,0.5303155035750322,0.0307681255724573,0.0219728006738215,0.8535577457274071,0.0167359490870049,0.0390016465903798,0.1895652896940796,0.0391923478606474,0.0130272794573251,0.2040017937191746,0.4882729449243944,0.0,CCOP(=S)(OCC)SC(c1ccccc1)c1ccc(Cl)cc1,3,1.587605465,9999.999992104695
709,0.5756401559495281,0.9389108258566145,0.014184762168689,0.26682367618988,0.4720067662158063,0.0126340903972739,0.0660274259355886,0.0293090664417496,0.3546964927971395,0.3543314224311276,0.0085390544487978,1.0,0.6182882037550533,0.3569121295506682,0.2685743036364116,0.9483859653252938,0.0056825382207575,0.5063070815403139,0.0128697401267936,0.1236207666174343,0.7184080992145704,0.0937348093008138,0.0262191789539926,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.2040017861187476,0.4883121135260108,0.1348348313704041,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,1,3.354087087,125.99999996462596
710,0.5740893717618463,0.765031573388501,0.033108335477741,0.2184482078652953,0.4979604482994231,0.0363584774466237,0.4201126534599941,0.0238464449461334,0.3472263337039948,0.4006019617270661,0.0095658209163945,1.0,0.7281198907892996,0.3572378322073268,0.3294317116545069,0.8652743303351617,0.0059250464290919,0.5170882737491346,0.0300389720012212,0.0847500132236549,0.8558337775202594,0.0234337045972246,0.0480286671789238,0.2026941051992138,0.1452361791575429,0.0109082781567651,0.99997381698377,0.4879123366017318,0.1038179653246199,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,2,2.373701926,2800.000001256589
711,0.4422692914855166,0.7078149512023252,0.0104119242265286,0.3036445253617201,0.3495909769276073,0.0235816948864559,0.0065369305340913,0.0127756549743119,0.3490252688667878,0.3893123362854677,0.0678968903530615,1.0,0.4742502448818179,0.3613931799696826,0.1082736177748097,0.9703149513750816,0.0,0.4102336451915004,0.0094466694204486,0.0280895348853616,0.8565173432379335,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.0348392629352598,0.4879543815522967,0.0,CCCCCCOC(=O)CC,3,1.324257755,7500.000006615517
712,0.5732471607377418,0.7301463332564537,0.0170589283239969,0.3456519869198954,0.3397011527746409,0.0118621935246749,0.0109631659352115,0.0059087712177403,0.3473598246578401,0.3342100446960805,0.0103079165089854,1.0,0.5779876282767465,0.3572089558126284,0.2048834598401712,0.9498755794028172,0.0,0.5265649628377485,0.0154774519135791,0.0492196822288101,0.85564148033337,0.0115556796277628,0.0114953027185091,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0348050514414409,0.4880211463275609,0.109785964037454,CC(=O)c1cccc(N)c1,2,1.859025855,1870.0000011457457
713,0.3469402886455401,0.934969698303022,0.0,0.2399499495142385,0.2419520091259402,0.0,0.0665593941008101,0.009840400778366,0.3522354774096073,0.3252067742913513,0.0056875572180734,1.0,0.5845240895729156,0.3640870202506918,0.4352106317961742,0.981501166399972,0.0037644165305748,0.7336480089448439,0.0,0.0,0.5706538582431254,0.0,0.0219915663907375,,,0.0,0.2040351403638621,0.7961677386978154,0.0,ClCC(Cl)(Cl)Cl,2,2.3988465430000003,669.9999998198158
714,0.4426947817768987,0.744980030128945,0.0492052495100853,0.255506679666924,0.5369496245329464,0.0859802500002265,0.0106406191199571,0.0574612200848546,0.3472029676721389,0.4025443028649694,0.1236156745718537,1.0,0.5261856473557949,0.3576489663029921,0.1514347459033546,0.9520018529074196,0.0301598828158465,0.4131620377705952,0.044643594763025,0.0539789362881981,0.8566106933513212,0.0292216247283293,0.0413592748023206,0.3304134567012481,0.1985136700226238,0.0155316069663846,0.0348662418353775,0.4878636080042806,0.0,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,3,1.62786905,10001.000009018679
715,0.5815750211713666,0.7543739239873244,0.0170787228567469,0.2916598353448383,0.3575809971143406,0.012180793724421,0.0660853314024009,0.0050394769050991,0.3473425426119896,0.445659724282813,9.134120781371808e-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,1,2.633968632,445.9999999342171
716,0.4422884754228933,0.936349872889009,0.0184207921772006,0.2513171552256487,0.408154871072349,0.0362157852837298,0.0080760541914473,0.0241081754330358,0.3490109016246314,0.3923937181660584,0.070397725317104,1.0,0.4827784193909291,0.3599944109264727,0.109831793732103,0.9634108848142628,0.0114335506228915,0.411235595067164,0.0167130619062157,0.0236892679203112,0.856520145051542,0.0,0.0179517564802914,0.0210798956867775,0.0299713482818298,0.0,0.0348408851862403,0.4879419830272936,0.0,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,2,1.829948704,3199.9999969444
717,0.1271077390445893,0.5192160852986779,0.0,0.0948914793364171,0.5720835212648728,0.0,0.1390727475751219,0.0116935227170212,0.3524254231372972,0.2193174176975083,0.3237078424847454,1.0,0.3994488093031055,0.3609004955929674,0.1022565566428175,0.8350376256213318,0.0,0.6884105368652049,0.0181749609382015,0.0503346741482759,0.3162738203029651,0.0,0.0132905173007129,,,0.0,0.1753677759547267,0.7916629550390579,0.0,CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC,3,1.7566854630000002,10000.999989014626
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744,0.995656334996714,0.768828817227142,0.0200637383954551,0.3169631134664352,0.4604561109213493,0.0108623524961243,0.0108753438037034,0.0149877504587259,0.3490726572437804,0.444391401705677,0.0197823962175663,1.0,0.6599802314172856,0.3574187824579178,0.2505610788362617,0.9510078929073548,0.0,0.4946992646847709,0.0182036960543093,0.050673107861276,0.9951925139178176,0.0622639823490518,0.0329619637104052,0.1843081284285853,0.082451171328256,0.0230110739429111,0.0608287759640651,0.413259597969303,0.2097181012172456,CCc1nn(-c2ccc(F)cc2)c2c(=O)[nH]ccc12,1,2.8360000000000003,375.306227112518
745,0.4539782085284913,0.9366813764682648,0.0233258773926641,0.2622287877140541,0.3230699061710849,0.0494529186690243,0.0064441008226171,0.0220870079004234,0.3538278431982748,0.3470720321171899,0.0470777413106158,1.0,0.5718430205929839,0.3614166382256682,0.1359927479624532,0.970174155101728,0.0114884063103636,0.593932877206625,0.0211634130134156,0.0,0.8674367523090053,0.0466224251331789,0.0243216790203801,,,0.0185611850286836,0.0356030015095975,0.4829874837085807,0.0,CC1(O)CC(C)(O)OO1,2,1.67,2867.6699302702395
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747,0.4422540665867791,0.7627540367419795,0.0147667214315406,0.1184287757307014,0.4380542589002535,0.0244962839219488,0.1356454340573805,0.0170744426346019,0.3473353410024021,0.4092112009445389,0.015991507599871,1.0,0.6464067318996539,0.3558738321777618,0.2792015168437401,0.8493214155858789,0.0059250464290919,0.5610943711098422,0.0224852283543758,0.0471401377479595,0.855654337009407,0.0238257151526781,0.0237922862715529,0.1954104797116012,0.0666130185854964,0.0104719470304945,0.2040017862635887,0.4879529564778836,0.0,O=C(O)CSc1cccc2cccc(CCl)c12,2,2.028162791,2500.0000018759774
748,0.5775930144902495,0.7202871913198022,0.0352461450147469,0.294454794645454,0.4441341522653612,0.0235816948864559,0.066024592049862,0.040613945810364,0.3490937450456525,0.4191559080747047,0.039656327758634,1.0,0.712257676750973,0.3622026724754785,0.1856868075430822,0.9744360196975068,0.0,0.4117164153824126,0.0319785923384996,0.0264315859727644,0.8565193706124533,0.0144410045370474,0.0516112112779435,0.0329693290862348,0.0445389845796447,0.0024334605870882,0.2040017856596845,0.487953890069347,0.3508253317229233,CCOC(=O)CNc1nc(Cl)nc(NC(C)C)n1,3,1.534222891,7999.999996995836
749,0.5742289927786046,0.7395582912602582,0.0012826857222035,0.2964889516877664,0.3566966470951285,0.0,0.0660272510021274,0.0192645932147105,0.3529491530303429,0.3077339350894074,0.0097486974477096,1.0,0.5505208826029978,0.3572707228773646,0.191371727224728,0.9500193488286404,0.0,0.5354403246992008,0.001163772202367,0.0506045201291112,0.711774442781927,0.0125062767852494,0.0124944590284794,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.2040017825787936,0.5355400865286188,0.1135094850842587,CN(C)Cc1ccccc1Cl,2,2.168868823,1150.0000004194058
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751,0.5764809551363672,0.7613113080970152,0.0626338605277222,0.1140740289091913,0.5139299859695455,0.0611039672604722,0.1358801019538692,0.0615866418971944,0.3418005097413694,0.4437502643177467,0.016936217706955,1.0,0.7943804312229733,0.358077733059589,0.2751480835882373,0.8451084926641647,0.0289828823135057,0.5289570236267684,0.0760582604479085,0.0487038047960944,0.8560116309828562,0.0993520480548406,0.0755447719831246,0.0972317484933632,0.1891528976597225,0.0955818070392029,0.1745175796463329,0.4876813775448786,0.2392338750522626,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,3,1.848872801,5600.000004934711
752,0.4434078859931145,0.9411436669669828,0.0215245749124091,0.0322103313582122,0.483242664663305,0.0320905086442613,0.1359166973142278,0.013174307200049,0.3456255691169467,0.4503015465206562,0.0845950809161654,1.0,0.544125956082243,0.3558080268307679,0.1836111216556178,0.8461921182931268,0.0100431069485116,0.5570014680907357,0.0225391066970779,0.0,0.8550259927521997,0.0232412053999402,0.0240049623042423,0.1628796028947085,0.0628104440521866,0.0097704595929938,0.1745516932287746,0.4879633470671506,0.0,CC(C)(C)c1ccc2cc(C(C)(C)C)c(S(=O)(=O)O)cc2c1,2,1.878092665,4243.000001732172
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754,0.5749763689930394,0.7459263072614288,0.0209426156495575,0.3351521814586528,0.4647654045672178,0.0244962839219488,0.0111620687961132,0.0317899880936451,0.3473227255399079,0.4283131237471551,9.134120781371808e-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)cc1,1,2.729676567,499.99999954065794
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757,0.578064326366633,0.74297156021691,0.0162631881074447,0.2981285642683713,0.436991994889041,0.0,0.0660273466929849,0.0046793881286322,0.325250585087519,0.3814842331136523,0.0097486974477096,1.0,0.6105329258383572,0.3572708063086168,0.2824312923130287,0.9500424189823804,0.0,0.4591150087241463,0.0147554821213699,0.0777142054476439,0.7254388984688481,0.0228668157037336,0.0255756018389312,0.1380063344769266,0.011514283189158,0.011453671630525,0.2040017849416218,0.5347430329962218,0.2184110303274168,N#CN=c1ccccn1Cc1ccc(Cl)cc1,1,2.687880179,499.99999948914336
758,0.9960904332444572,0.7522514479484442,0.0347196104435954,0.0568304729618362,0.5134582320294989,0.0681471951512777,0.1356889053868258,0.0363186104703806,0.3524347467267403,0.5411138177931106,0.0264485182166823,1.0,0.7710971886797082,0.3574151933138607,0.2335027650773316,0.8488190104159029,0.0231125214496344,0.2662525883580556,0.0315008710332069,0.0801874499424652,0.9956797031285144,0.0525354351893611,0.0642321776341615,0.1663003491967326,0.1021653664011263,0.0288979067535209,0.1745082577073393,0.413223788103213,0.149016557018613,COc1ccnc(C[S+]([O-])C2Nc3ccc(OC(F)F)cc3N2)c1OC,2,2.712582093,747.0000008182412
759,0.5756619184215037,0.7433302922271884,0.0255230705279201,0.3259573258104746,0.4013580809189805,0.0237243870493498,0.0082127622051062,0.0411684427912904,0.341756506928226,0.4032528569029601,0.0197823962175663,1.0,0.6493562355770981,0.3596919026983469,0.1795809852633806,0.9620337954790272,0.0059863973747327,0.5297546137813378,0.0231569116933962,0.0572634389105794,0.8558506852429801,0.0176028829360802,0.0319576881449848,0.064841172515822,0.0217606316467063,0.0038476390257247,0.0348150306957642,0.4879713052627081,0.2718361515254061,C=CCN1C(=N)CC(=O)N(CC)C1=O,2,1.928800922,2299.9999982999034
760,0.9965231374253812,0.9361524147486322,0.0113541439854312,0.2270288628349386,0.4386921848738424,0.032587057488373,0.209253983137453,0.0101390340728975,0.3529959437989751,0.5011485742456783,0.009205005846731,1.0,0.8561951913205198,0.3573591191535505,0.4973208742316408,0.9495378992134416,0.0119117249191058,0.5731300220776521,0.0103015391246565,0.0,0.9966166330107944,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909140115507681,0.4131886343694581,0.1507269510614239,FC(F)(F)c1nc2c(Br)c(Br)c(Cl)c(Br)c2[nH]1,0,4.739996238,8.320999998052411
761,0.5760514232396854,0.9363756166195708,0.0324749104297393,0.2522436820374887,0.4891922603687855,0.0592747891894864,0.0088347617189955,0.037429091472874,0.3417427410800883,0.416631677800743,0.0591645062370716,1.0,0.5754744106116029,0.3593830289767399,0.1645456112588301,0.9602980228697364,0.0287883101342958,0.4063181605848395,0.0294642696790646,0.0280895348853616,0.8566944033010182,0.0178018251803365,0.0370457950063098,0.1070298751812797,0.115246899182363,0.0064127317095412,0.0348551297054637,0.4877138563167553,0.0548404807334152,C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,2,2.155616804,2260.00000130408
762,0.5815884204565684,0.7529943177827569,0.033492349413092,0.2967125230047767,0.4852465560286432,0.024042987249096,0.0660274447334681,0.0234008097904514,0.3472818598714279,0.428278880943239,9.134120781371808e-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-])ccc2N1,3,1.499253165,10000.999989583714
763,0.6089626336152361,0.7641322642261026,0.0501751816148379,0.3133938470861098,0.5465542996380074,0.011719501361781,0.0119460025629016,0.0478935797278489,0.3490855109169074,0.4366578920499882,0.0193148488112453,1.0,0.6507181936961984,0.3565303356579967,0.2576452293751854,0.94655567507851,0.0,0.4936137388707767,0.0455236076938273,0.1078706697096948,0.8557014010815979,0.0586886574306397,0.0667745765337892,0.3238808884817622,0.135836931736086,0.0231976174669111,0.0348073649053468,0.4880080699685101,0.3312502556846098,COCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.140328883,300.00000012696387
764,0.595630223919924,0.9378577106363324,0.0175142025772481,0.0157234339594347,0.4116500202997973,0.0223844605761725,0.1437071195917526,0.031069177177805,0.3513588270346932,0.375823254199194,0.0149837148116692,0.901031934302626,0.849027383038147,0.3639116361163675,0.2634363991037138,0.8234994503202283,0.0056513233957859,0.5260402667568411,0.0592589931933693,0.0622072743309023,0.8535446374345295,0.0176865462444915,0.0584107725004659,0.0149057371868254,0.0072535438822354,0.0257489022073329,0.1749170605247348,0.4882536177045253,0.1680182018542972,COP(=S)(OC)SCc1nnc(SC)s1,2,2.445,1085.4086441212678
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816,0.6043315143077892,0.7423841993851351,0.0164571745283952,0.3375517295743212,0.3250882525952105,0.0,0.0107168187194026,0.0156410707497076,0.6253233376627972,0.3660834728574327,9.134120781371808e-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]nnc2c1,1,2.377040201,499.99999960515004
817,0.4425994865343805,0.7289160316326699,0.0208238484530572,0.2744412353746842,0.4542058101592833,0.0471633897729119,0.0079239736131432,0.0254887345313112,0.3488889306636805,0.3993124873013657,0.0868458497702233,1.0,0.5050166702627515,0.3610460131396121,0.1332347011667592,0.9684092055241136,0.0,0.4097699266796608,0.0188933388408972,0.0,0.8568338821430105,0.0238761774434119,0.0249306201470903,0.1398554006585304,0.0426752498792811,0.025650926838165,0.0348577582198962,0.4878635274696368,0.0,CCCCOC(=O)C1CCC(C(=O)OCCCC)C1,3,1.619043538,6500.000001413279
818,0.5732472130939021,0.7399168867607434,0.0139551455887883,0.296873991374994,0.340247671519961,0.011719501361781,0.0660271924758608,0.0072497633910528,0.3526571585460321,0.3600920096764313,9.134120781371808e-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,2,2.457193524,549.9999995685208
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820,0.5815811283122223,0.729814206360581,0.0446168768186226,0.2858750973488032,0.4232374629624205,0.0493111680436438,0.0106925282954558,0.0341843872741274,0.3468506824553796,0.4313004032624027,0.0090066018551187,1.0,0.7022260519954895,0.3574276418628246,0.223624203996654,0.9510180393526962,0.0233667940609984,0.5244067684041067,0.0404805948169034,0.0779586980233016,0.9952012189328624,0.0094099417609976,0.0418033760131529,0.1086105064064943,0.0305022958324329,0.0060459814369954,0.0349623918520485,0.485285201641435,0.1579920398999454,O=C(O)C(CO)Nc1ccc([N+](=O)[O-])cc1,3,1.354426133,10001.000004752179
821,0.4416017913817007,0.9381504625138842,0.0215245749124091,0.2401623548970361,0.5032252958502289,0.0363584774466237,0.0097736611813793,0.0230874874768919,0.3472580513000305,0.3143253844826449,0.1155438370822358,1.0,0.4747053893824426,0.3588544645413685,0.1475670688149854,0.9578442917231492,0.0,0.5195223694344842,0.0195291032847829,0.0798683376910345,0.8558137978798357,0.086567667045482,0.0175289462455577,0.2726244331113509,0.1312939396204612,0.0812065221231228,0.0348169896335972,0.4879714954783292,0.0,CC(=O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C,1,3.049,297.0097804535811
822,0.4401294008805465,0.7398339336446235,0.00730814149132,0.340060859371786,0.3730104573313256,0.023439002723562,0.0106893687971957,0.0134201716986649,0.352425603837795,0.3796593755982942,0.0205244918101572,1.0,0.5049266387897957,0.3574501604436603,0.1645064626618718,0.9509627802428828,0.0,0.3803494038777237,0.0066306280418814,0.0,0.8538183683608928,0.0103605389184842,0.0130661425243036,0.075946877224519,0.0145070877644708,0.0060459814369954,0.0347630665444837,0.4881882185187971,0.0,CCOc1ccccc1OCC,3,1.4539730709999998,5843.999996125744
823,0.9956556593767824,0.7151863010897955,0.0180051069894495,0.3355754854741359,0.3558880310832987,0.0234964428933982,0.009275038348865,0.0229721035997924,0.3526077859503655,0.391521259423787,9.134120781371808e-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\c1ccccn1,0,4.284836638,7.999999993412701
824,0.4399215958446916,0.4998472771394976,0.00365407074566,0.2933665870391405,0.2013510263114029,0.011719501361781,0.0660631054127719,0.012326761687475,0.3524658694710767,0.3054791743171168,9.134120781371808e-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,1,2.687,236.34312702374106
825,0.5744852059239747,0.9388918595494256,0.0153368039747421,0.2646948231892506,0.5278430027742306,0.0126340903972739,0.0118699277580714,0.0408466184480915,0.3524311311427708,0.3434236970787578,0.0083561779174827,1.0,0.525041376094524,0.3567513781315505,0.1896997986473447,0.9476278346500804,0.0055595223406923,0.4634241765331121,0.0139149799752159,0.2288020648871819,0.7130226376020529,0.024628625051764,0.0257227807327146,0.2935214420400368,0.0527029892150538,0.0181379443109865,0.0347354170643399,0.4883119970078564,0.1323703730244981,CNc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,1,2.875658442,499.9999998091033
826,0.5732579398790476,0.7460626795616218,0.0311249232961855,0.2954287166523376,0.4240399942724332,0.0471633897729119,0.0109194188051811,0.0184268303756598,0.3472412749609017,0.4684466085989819,0.0295314241124171,1.0,0.6278189788561824,0.3572543835318714,0.2035089470702378,0.9500151458738292,0.011973108738249,0.4156297165023774,0.0282394353549684,0.0,0.8569109825264521,0.0094099417609976,0.0302005787512324,0.0897865352389918,0.0599266313583953,0.0060459814369954,0.0348578980120204,0.4878630803766508,0.0664812914787485,CC(C)OC(=O)c1ccccc1OC(N)=O,2,1.95080866,2499.999997485097
827,0.5742012929914628,0.7078262551281668,0.0095251291593261,0.2700733620753919,0.3660883733957653,0.0,0.1358644693349018,0.0184626540690826,0.349120487508112,0.3048212296802572,0.0584224106444807,1.0,0.5240272234563631,0.3618994675616897,0.1153362246011588,0.8453302029152802,0.0,0.6220509807821815,0.0201684596181821,0.0572634389105794,0.5897851108022706,0.0,0.0188925542748885,0.0268512759476997,,0.0,0.1745121553292879,0.5356361045105003,0.2050644912270477,CCCCNC(=S)NCCCC,1,2.730874522,349.999999785154
828,0.5741370818834926,0.7653196235131758,0.0092915536728755,0.2872918165033025,0.4877502945431963,0.0126340903972739,0.0123083290222177,0.0305343118756277,0.3545280418955444,0.3348368612589868,0.0280472329272353,1.0,0.495279102702128,0.3562415777719583,0.2095426685765019,0.9451233724687244,0.0060587090966886,0.5359091381683071,0.0084301646881341,0.0572634389105794,0.7118693352814618,0.0428195943746653,0.0130192908452571,0.3557185908531515,0.1685976890274326,0.0281862459458678,0.0347353671824961,0.4883121366493568,0.0600505289367987,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1,1,3.334146837,134.99999987977378
829,0.6024082816338414,0.7071893822600536,0.0200874918347552,0.2703397942445046,0.2919750110318114,0.0,0.1358644484352824,0.0113382678931492,0.3473040482042074,0.3441398629245855,0.0294397524574623,1.0,0.6464757528202014,0.3622052352249004,0.1614136626156138,0.8453271650655897,0.0,0.5332663975340922,0.0297516208401429,0.0,0.7398006325006434,0.0,0.0238810338182802,,0.0048356959214902,0.0,0.1745121538057394,0.5251138111657871,0.4302471486834834,CC(C)N=NC(N)=S,0,3.432205337,48.49999999117385
830,0.574613074668137,0.7396453342159625,0.0128031037827352,0.2967629026809326,0.3994233036111755,0.0118621935246749,0.0660272899640743,0.0253613566513157,0.3490391651641829,0.3912782573736232,0.0103079165089854,1.0,0.6502933729760833,0.357206850362281,0.2018982473623713,0.9497383798054894,0.0,0.511525572145059,0.0116161706865896,0.1085174399488205,0.8556554905542851,0.0161929921688284,0.0248309501720536,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040017838319376,0.4880204909336917,0.1777053601830995,Cc1ccc(NC(=O)N(C)C)cc1Cl,3,1.327726652,9999.999991759993
831,0.9956566269249764,0.748244343227079,0.0304123201171836,0.2827046851433349,0.531365494852915,0.0461635487443613,0.066027573820161,0.0503632940989325,0.3491164592858674,0.3951163239656255,0.0289722050511413,1.0,0.6705363005273581,0.3572253987855185,0.2062602962316236,0.9497982707639115,0.0,0.3808811862863882,0.0275928952425423,0.1410657601331251,0.9951930749344542,0.0389081199790751,0.0509767529129526,0.2603160072840562,0.0895512734086586,0.0186920028050364,0.2040017898815299,0.4132594716142735,0.1298814808311431,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,2,2.148088271,2999.9999976666886
832,0.4435592124342808,0.9391133841160378,0.0736831687088026,0.2541765098240672,0.7196828123082323,0.1448631411349195,0.0129954688018313,0.0715633422497571,0.3488704750025545,0.4189521740324785,0.3850072942917758,1.0,0.4864767156783501,0.3567215856788055,0.1535923527116018,0.9474392326127946,0.0983053428629339,0.4111934768006493,0.066852247624863,0.1123581395414466,0.8575043256265759,0.0528860909633513,0.0739862554285954,0.0,0.2955137915597974,0.0181379443109865,0.0349154130321871,0.4878635337449283,0.0,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,3,2.233682212,6876.000004739168
833,0.4422691675480177,0.7268590917206009,0.0104119242265286,0.2836752622520169,0.3154004750684419,0.0235816948864559,0.0068715545061743,0.0127756549743119,0.3491097053842306,0.3921589516702986,0.0402155468199098,1.0,0.4928210976876827,0.361019064177457,0.1117964503739083,0.9683189439042946,0.0,0.4100817124905627,0.0094466694204486,0.0,0.8565190998851553,0.0,0.0120593512989975,0.0277427029091172,0.0145070877644708,0.0,0.0348392557438425,0.4879544101359753,0.0,CCOC(=O)C(C)CC,2,1.675077029,2750.999999627857
834,0.4427123423587444,0.9379387685045716,0.0275817019339258,0.2565382089462132,0.5188533910355796,0.0590255832975868,0.0106591873837267,0.0313349303317389,0.3417349423375418,0.4142451473282454,0.0689135341319223,1.0,0.5218327143396431,0.3579694319428937,0.181493625035176,0.9535355898552396,0.0119837555257806,0.4093092272673201,0.0250246942404051,0.0487619570549006,0.8569403151528365,0.1628975796305839,0.0303519964609692,0.1554743636468221,0.1572621230959025,0.1754112232870764,0.034864699194435,0.4878610657834482,0.0,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,1,3.270050809,200.00000012988048
835,0.5815886739349911,0.7464416939245754,0.0471505770106296,0.3181394911475572,0.4641889311802215,0.0500830649162428,0.0107085941672621,0.060410196809071,0.3473053049307785,0.4460642741045645,9.134120781371808e-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,2,2.196903968,1812.9999981697265
836,0.5890221062054202,0.7106917337773564,0.0150636394227914,0.3612463085987995,0.2985561108916494,0.0,0.0106748168917889,6.257541731269304e-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,NNc1ccccc1,1,2.75984458,187.99999992889326
837,0.4394219336977287,0.7107602037581244,0.008008867950672,0.278676522244267,0.3850635937131436,0.0126340903972739,0.010957801025007,0.0119034857091006,0.3526732893711519,0.2828639833209833,0.038731355634728,1.0,0.4462732763673919,0.357245845714183,0.146942076816132,0.9500433762874496,0.0,0.6008655082149128,0.0072663924857671,0.0289035036829259,0.711014417901905,0.0063445084526332,0.0056613923114233,0.0990744018869963,0.0048356959214902,0.0069812980203296,0.0347353113190865,0.4883122561585252,0.0,CC(CCO)CCc1ccccc1,2,1.889362609,2300.000000541709
838,0.576981460174834,0.7254899726651258,0.0143549951503394,0.2945029719950723,0.3394917832241123,0.011719501361781,0.0054656539252191,0.03771301633974,0.3253500562704803,0.3180291589680362,0.0192231771562905,1.0,0.592255060923302,0.3620262233055157,0.1468348678466546,0.9743970521499278,0.0,0.4962215878953966,0.0130241913758732,0.0572634389105794,0.8532394138483654,0.0051802694592421,0.0194952452485135,0.0315205361113181,,0.0099345612458998,0.0347525467518518,0.48824035326486,0.2423814719668783,CC(C#N)N1CCOCC1,1,3.2071853910000003,87.00000007050811
839,0.4422718482991943,0.710900898032714,0.0104119242265286,0.2873766069026563,0.2496820155995768,0.0235816948864559,0.0059933529028031,0.0122672651412479,0.3491524844580126,0.4040907682670818,0.0287893285198262,1.0,0.5686047385017109,0.3617986990842985,0.166891816810858,0.9719022997868866,0.0,0.411967386971627,0.0094466694204486,0.0,0.85654719172198,0.0,0.012072398393609,0.0258174941318504,0.0072535438822354,0.0074047847574889,0.0348392849101605,0.487954416228199,0.0,CC1CC(=O)O1,3,0.6759999999999999,18153.17974277569
840,0.9965227173816312,0.9361491865845598,0.011651061976682,0.2754068097393198,0.3870031475128179,0.044449251013048,0.0109121363468672,0.0062086952830543,0.3413611047223335,0.4647241544828244,0.009205005846731,1.0,0.7502992657453954,0.357250337819112,0.3103356942427737,0.9501048257119834,0.0116527067245972,0.5645092445913019,0.0105709308381674,0.0,0.9966164270895944,0.0088432731222457,0.0290682603506145,0.0732731466857112,0.0072535438822354,0.0060459814369954,0.0608762952619603,0.4131886483025218,0.0943457354741175,O=C=Nc1cccc(C(F)(F)F)c1,2,1.6934809990000002,3789.9999985428344
841,0.5959018252502346,0.9378634481722956,0.0284289079356281,0.0212428032328517,0.4349292073468209,0.0452961922260398,0.1429065985121288,0.031511085052154,0.3490289232561804,0.4891314709561797,9.134120781371808e-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,0,5.049593215,2.500000000422019
842,0.9956561890148812,0.7502607989786251,0.0274906470832755,0.3302365919766257,0.4010564805904328,0.0466248411070013,0.0109251293667522,0.0182609462951624,0.347274346940529,0.4688663272720412,9.134120781371808e-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-],2,1.755083916,3499.999998730668
843,0.5737891743376238,0.7042508192628429,0.0095251291593261,0.2874857936828848,0.273497521298272,0.0,0.0053126160630102,0.0260181709557261,0.3548459915638073,0.2335474091808076,0.0192231771562905,1.0,0.4939009570035041,0.3623905635823219,0.0948712512688976,0.9754417932172442,0.0,0.6471796842279491,0.0086420861694294,0.1123267443386336,0.5705756405776858,0.0089724899003046,0.013088401464955,0.0213118718430335,,0.0111071771362334,0.0174738581409107,0.5356385912791638,0.3519497918801308,CC1CNCCN1,2,1.693219957,2030.0000020943532
844,0.4409906944253738,0.7446325932063304,0.0182703537283002,0.3109089729563026,0.496321266412186,0.0585975068089051,0.0112020121645938,0.0403234498772649,0.3524255209204285,0.4552873543829319,0.0681714385393314,1.0,0.514070491931992,0.3570317249489938,0.1479998412572425,0.9489327259225998,0.0,0.419818992152613,0.0165765701047035,0.0289035036829259,0.8543624280009,0.0274536659540653,0.0335331601333117,0.1542975514137582,0.0479013483916122,0.0119392708352356,0.0348028335447148,0.4881322859743427,0.0,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,3,1.759371524,5890.0000062214785
845,0.120984064709418,0.9356424702135204,0.0,0.0230709778593454,0.4322831292324909,0.0,0.1358276577825963,0.0249785060820436,0.3524254269887916,0.3332615973058489,0.1167534800811477,1.0,0.3930831422609366,0.3619110084975261,0.0892695886316224,0.8656389617838424,0.0072086322140487,0.7674234463013874,0.0,0.0317715822922552,0.3069924945194198,0.0,0.0078495085911162,,,0.0,0.16505748908502,0.7932276793156192,0.0,CCCC[P+](CCCC)(CCCC)CCCC,2,2.4521381140000003,916.0000000979379
846,0.4422692896187834,0.7268590917206009,0.0104119242265286,0.2220163203564504,0.3154004750684419,0.0235816948864559,0.2092171059321346,0.0230434809161442,0.3491097053842306,0.4110278708377533,0.0174308309060331,1.0,0.6848611527228993,0.362634434143413,0.2345431943711687,0.9740581301557716,0.0,0.4111028515016678,0.0094466694204486,0.0233178474462912,0.856519077636714,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.5909052760617984,0.4879544256008153,0.0,CCOC(=O)C(Br)CBr,1,3.0346368110000004,239.99999996270145
847,0.5752788537856881,0.7612063185651994,0.0206694510976068,0.1140375335426645,0.4500105218512792,0.0227906934468565,0.1358735669820576,0.0105255839290599,0.3488467587232943,0.4989957000784921,9.134120781371808e-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)ccc21,2,1.869711024,3499.999996524517
848,0.44230222357864,0.7400181159220549,0.0184207921772006,0.2962876747632237,0.3866996176801204,0.0362157852837298,0.0660689450197579,0.0179377671254238,0.3490199963397737,0.4348916821244135,9.134120781371808e-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,2,2.602529829,552.00000050463
849,0.6057676104588323,0.7296047089494955,0.025835824145371,0.348683408507168,0.3993929781233188,0.0244962839219488,0.0109151929611719,0.0305711760750408,0.3473235654288895,0.4222993927800269,9.134120781371808e-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)cc1,1,2.781,319.90469156209355
850,0.575246370008651,0.745997754992724,0.0233456719254141,0.2810410557740246,0.438107845477351,0.0354438884111308,0.006670398982547,0.0423231236330894,0.3489164339254841,0.4359712043158317,0.066961328761825,1.0,0.6089273363132055,0.3612834965374644,0.1657624414636081,0.96998482384974,0.0117990747112911,0.4112377172164112,0.021181372460983,0.0536189538875105,0.8565828124663022,0.0276419261339603,0.0324376832141314,0.110531509536629,0.0668855020008918,0.0156602220313999,0.0348439518885945,0.487912887989982,0.1575299621082279,CCOC(=O)C1C=NC2CCCC(C)N2C1=O,2,1.978813044,2502.000001378565
851,0.5751946340425091,0.762515413558338,0.0112432946020309,0.2851494533632018,0.4386235462564628,0.0126340903972739,0.0116394595227165,0.0356595144200114,0.3524378899164996,0.3457439866820247,0.0289722050511413,1.0,0.5372170670657707,0.3566595074495977,0.1641472939722799,0.947203438111431,0.0060587090966886,0.4458956491984496,0.0102009662182791,0.1564095211506063,0.7157360358551107,0.0458778137786952,0.0198145361020706,0.1519627430268374,0.0575264994862477,0.0231805649953868,0.0347353569673031,0.4883121329845745,0.1542865426893832,CCn1cc(C(O)CN(C)C)c2ccccc21,1,3.463009697,80.00000009109834
852,0.5737015740719442,0.7399293122625873,0.0188285595518517,0.340403218155057,0.4124548969960433,0.0353011962482369,0.0106953146777872,0.0200253249683341,0.3417709391049867,0.4641486781456145,9.134120781371808e-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,1,3.015420536,199.99999982279851
853,0.5747153899498423,0.7584386225348012,0.0228230962608127,0.2738980061971765,0.4573083204393129,0.047020697610018,0.0102146511951664,0.0174935800849358,0.3472874417158995,0.3982932348210954,0.069737178690732,1.0,0.5887045017405897,0.3578710359303003,0.1777548500089813,0.9532201738629754,0.0,0.4458021727129321,0.0207072430452039,0.1319662527481381,0.8566508588595069,0.0194742161042445,0.0325644247192858,0.1079688131655217,0.1075463999441725,0.0035123978125444,0.0348451131052549,0.4879222828741715,0.0666000934051632,CC(=O)Oc1c(C)ncc2c1COC(C(C)C)OC2,2,1.968907123,2849.9999978280757
854,0.5749838246742429,0.7477263571772877,0.010206061085928,0.1077895196735078,0.4066330140243458,0.0,0.1364662388939513,0.0101390340728975,0.3490735285200957,0.4046010576634832,9.134120781371808e-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=c1sc2nc3ccccc3nc2s1,2,1.993337015,2399.999999127775
855,0.573610459829563,0.9391055909288164,0.0359983372592489,0.2647233057464995,0.547393211583321,0.0707450846593678,0.0115880025156546,0.0181026178684754,0.3468283144509834,0.4184525332965983,0.0287893285198262,1.0,0.5917979986202974,0.3569679539712844,0.2604402055718707,0.9486368972075148,0.0174096151988763,0.4075978383992686,0.0326610513460605,0.1092568343946558,0.8570738375999888,0.0431424222822725,0.0442857400436261,0.3436071202964762,0.1131403119648061,0.0209147385950448,0.0348681351073712,0.4878634762594962,0.041486917898009,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,3,1.717480145,8000.000008494379
856,0.6057691529870366,0.7108561861365837,0.0161721332567944,0.3632671205393588,0.3554031574933864,0.0,0.0092839107844221,0.0244130118353982,0.3530569816419748,0.3419701029284651,9.134120781371808e-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=Nc1cccnc1,1,2.972506576,160.0000000836383
857,0.5825751082325443,0.7070712390454258,0.036750529503751,0.2836373533261453,0.3139284669216426,0.0498217230713077,0.0050644363091938,0.0350567914044923,0.3473186992349346,0.386557368581345,0.0090982735100735,1.0,0.6815547856828108,0.3626623539315228,0.1560207531351694,0.976242637411601,0.0242234055811972,0.5618435663555268,0.0333435103536214,0.0,0.9952028417856116,0.0,0.0355119577675001,0.0258174941318504,,0.0,0.0350138292376758,0.4847931672102071,0.1374749534266144,O=[N+]([O-])OCC(O)CO,1,2.606809246,339.0000001296075
858,0.5736234077357312,0.5120541971252168,0.0086858409707238,0.3233832913768527,0.1207584510819728,0.0,0.0036573623404148,0.0132945681030514,0.6783291681542305,0.2239961664481632,9.134120781371808e-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,C1CN1,0,3.634164788,10.000000004347202
859,0.995656551138582,0.7743558066914694,0.0295215661434311,0.2860101353342558,0.5165650726063966,0.0353586364180732,0.0119046881527434,0.0418313772344807,0.3472658355010266,0.4566307779112482,0.0573039725219291,1.0,0.6474441027281438,0.3563690484586632,0.2035436509511337,0.9457772853567028,0.0170876751577291,0.4468634808611542,0.0267847201020096,0.1902067644593719,0.9951940011363202,0.0707431461283829,0.0447431586073215,0.2405443824911523,0.2226735852253861,0.0487333406908513,0.0608287890995625,0.4132594895857903,0.1555032563550277,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,2,2.074280008,3028.9999987861406
860,0.574202735157501,0.710341218561989,0.0095251291593261,0.2699795786724865,0.4249563039930407,0.0,0.135864513367963,0.0174458744029545,0.3491632024447131,0.3060633148862426,0.1126666595882326,1.0,0.51372173331367,0.3607884679777666,0.1349152214461466,0.8453299224213332,0.0,0.620143455140707,0.0201684596181821,0.0528631719455289,0.5900892579234646,0.0126890169052664,0.0193151446763187,0.1181086557351238,0.017271424783737,0.0444287085449339,0.1745121571301727,0.5356360662891522,0.1579343281353899,S=C(NC1CCCCC1)NC1CCCCC1,1,2.681993363,499.9999997969633
861,0.9958092601088018,0.959682963506902,0.0423484233654664,0.2344061850083293,0.5734994380689031,0.1052465722117844,0.0108423922323851,0.0594661857529971,0.3471303676830778,0.4103792486564653,0.1325478797256494,1.0,0.5903282889214558,0.3575751015370403,0.1857366854512265,0.9515813854353786,0.0757573364028831,0.4192845767126296,0.0384224421256801,0.1316471404967074,0.9952912576259868,0.0965913418935704,0.0542885247751188,0.2848566613097131,0.120640751347222,0.0692042518021581,0.0608378418050852,0.4132079073738015,0.0,CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.104280499,4000.0000014096545
862,0.5737713562884708,0.7503190338096906,0.0390585720224074,0.3273170247665875,0.5266807309857919,0.0489925678438977,0.0115263180905509,0.0224553625521826,0.3468506709124935,0.4380843595495882,0.0205244918101572,1.0,0.59696262034516,0.3570404829902489,0.2394608947138661,0.9490803898815582,0.0118500928581839,0.5837040376930317,0.0354375819399795,0.0497618667987381,0.8558391790285881,0.0375591425851623,0.0366432792407663,0.3182691217517497,0.1670601401071589,0.0166264489517376,0.0348564979495756,0.4878636936707822,0.0927801085065203,Cc1ccc(Nc2cc(C(=O)O)c(Nc3ccc(C)cc3)cc2C(=O)O)cc1,3,1.779713961,6251.000005244959
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864,0.4400892758560677,0.708222047729351,0.00730814149132,0.0807504950057809,0.3937756632432517,0.023439002723562,0.1412318064958866,0.0222809018403106,0.3488700316007183,0.3566655460194759,0.0205244918101572,1.0,0.7111753443115774,0.3637458006241963,0.2948813397888721,0.8260670772421695,0.0,0.3969080107402696,0.0660332968157899,0.0944413632903825,0.8537610892560248,0.0,0.0505895703519958,0.0138000310894901,0.0029014175528941,0.0,0.1759133820949761,0.4881905164655944,0.0,CCOC(=S)SSSSC(=S)OCC,1,3.04716296,274.9999998287238
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896,0.4413443848998311,0.7069455370200163,0.0227755893822126,0.0620772641540365,0.204328640270571,0.0343113377562475,0.1357567712948528,0.0200852660952174,0.3472448454013676,0.366815428634531,9.134120781371808e-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,3,1.107693757,7500.000008259706
897,0.4417315023044039,0.7650260718777574,0.0288327164037292,0.2989366988032475,0.4945887962720338,0.0597974801701858,0.0105801184423651,0.0379702532574363,0.3488987771670618,0.4533966641891083,0.0955782338862133,1.0,0.514070491931992,0.3576203135358249,0.1479998412572425,0.951650235528711,0.0,0.380507133996362,0.0261597313266643,0.0776654607378266,0.8559097634615987,0.0166750357136659,0.030029291272012,0.1249554061622991,0.1323839235092896,0.0034008645583099,0.0348258600277457,0.4879714449554686,0.0,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,3,1.5294868190000002,10000.000005660611
898,0.3458629949510388,0.7477557522582179,0.0,0.2848225408965634,0.269368765127937,0.0,0.0663177064821984,6.257541731269304e-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,2,2.364570307,679.9999995471051
899,0.3449566005088875,0.7042267289127924,0.0,0.2651874404664045,0.2393144360165433,0.0,0.0661201276642354,0.0173862081418057,0.3524658694710766,0.2709719385825679,0.0080257011527572,1.0,0.5999106173045115,0.3627375040568928,0.269695376256413,0.975937197165243,0.0,0.7294872319057443,0.0,0.0514471734594843,0.4298248389766325,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040193756315599,0.7943155066567105,0.0,ClCC(Cl)CCl,1,2.9157387260000003,179.00000002113404
900,0.5742477349482276,0.7430382175264048,0.0142283101407391,0.2862813794384092,0.5142323218325096,0.0243535917590549,0.0660275460849851,0.0682475545958618,0.3526648639708691,0.3183469528886843,0.0090066018551187,1.0,0.580547529216766,0.3570341006759859,0.188801076605361,0.9489645101288344,0.0,0.4980631688226148,0.0129092509114419,0.1651313979502701,0.8532404366329928,0.0261458908480025,0.0330301764621947,0.2349882975433121,0.0391923478606474,0.023910046043917,0.2040017884627933,0.4882128852232289,0.1081273200568071,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.7350802510000003,689.9999993521125
901,0.5732453501833705,0.7024466308562987,0.0103010748431283,0.2954569345962,0.1611874666934929,0.0,0.0055343618340566,0.006170181927118,0.3513009997544082,0.1970932402230162,0.0294397524574623,1.0,0.4442833859943725,0.3621896000339947,0.0583940575259331,0.9743927372903148,0.0,0.7329380072103471,0.0093460965140712,0.0,0.4427426252435384,0.0,0.0053893374173512,,,0.0,0.017424875230622,0.5357766906620071,0.2536106741608438,CC(C)N,1,2.333925091,273.9999998298576
902,0.5752818075846335,0.7268048196132157,0.0132306656901363,0.3513200763180906,0.3859468873403564,0.0348811838232726,0.0092849120330521,0.0254241584491224,0.3490465477719707,0.4805533176445177,9.134120781371808e-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)c1,0,3.684162876,37.499999970215185
903,0.3457955485437958,0.7246702037049593,0.0,0.0942714019374124,0.3336652877546098,0.0,0.1390725021182709,0.0150189507258249,0.3524212477408744,0.3207401068371947,0.0423562820540501,1.0,0.6935690020939873,0.3622740570402803,0.2651163312877797,0.8350230991575501,0.0048004116184471,0.6931113681191533,0.0181749609382015,0.0229672035916127,0.441904272338089,0.0,0.0297504814510689,,0.0190096627068851,0.0,0.2040224894001305,0.7938096965440191,0.0,CC(C)SSC(Cl)C(Cl)Cl,1,3.078493068,200.00000007670957
904,0.5736645213959519,0.7132749395760268,0.033484431599992,0.2834124254451449,0.4529556911858245,0.0362157852837298,0.0109541626170447,0.0367689764879038,0.3472870886738691,0.3516387525920459,0.047921164468303,1.0,0.5844697256804413,0.3572382569388719,0.1553732197096557,0.9499706280728394,0.0060587090966886,0.3831269990623279,0.0303802015050016,0.0550633054280542,0.8556543721719918,0.0103605389184842,0.0302988766858213,0.1470924138952238,0.0297126299247521,0.0060459814369954,0.0348086130292116,0.4880048074186851,0.1196621099111665,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,2,1.948316771,3000.000001989993
905,0.5742469250536091,0.9390741675171322,0.0581523783131099,0.2483827296549407,0.5043905741230418,0.0590255832975868,0.0105400007067405,0.061352275467644,0.3471959902280118,0.4634037804295255,0.0365861510445797,1.0,0.6792140446180531,0.3576578540552842,0.2084289569466964,0.9519482110763888,0.0233449944267163,0.4298624537889923,0.0527612650634866,0.134928899648406,0.8566862784976217,0.2040881443850727,0.0561693057173911,0.0889717536435695,0.2352921934011062,0.1392235231994771,0.0348533046815734,0.4878988152952094,0.2019471913728739,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0,4.047056692,29.99999997206905
906,0.5738832622629084,0.9374207701515744,0.0628753538272728,0.0285987587702888,0.467798586603917,0.0716219039424015,0.1358672229238461,0.059437779501673,0.3470988028781341,0.4214394271133945,0.0567447534606533,0.851480449819252,0.6969292367927061,0.3619265057087152,0.1539494321254731,0.8663460264562334,0.0429571339493048,0.5290336435563199,0.060570032865789,0.0561138525800957,0.8560350391304146,0.0,0.0597414617818219,0.0369965237527376,0.076442660709053,0.0,0.1650819301846537,0.4878949954152169,0.1687279961534665,CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(=O)O)C(=O)O,1,3.081452104,267.99999983549253
907,0.5747170860587272,0.9861714162451398,0.068370316118688,0.2250567619156264,0.5725381441333316,0.1111057386318805,0.0102313399237476,0.0886087721465071,0.3490617801940465,0.4386007020762022,0.1474750898882187,1.0,0.583962811926917,0.3591465419453831,0.1741128746045607,0.9593005600414888,0.0740820190979173,0.4255628166048883,0.0620319318977747,0.0788884881242056,0.8565796966807889,0.3017390888806107,0.0620696245829207,0.1045454815593935,0.0587513941685041,0.1265169416738596,0.0348608522130304,0.4879053751253615,0.035723614825901,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,2,2.818,750.4707949420629
908,0.5740447370156183,0.7051467281427263,0.0012826857222035,0.2993063874238429,0.5377763985796635,0.0,0.0076542292786455,0.0248638098914518,0.3524254231372963,0.2181904015296118,0.2581285801172701,1.0,0.3828674201227106,0.3610542306081307,0.0897387900593261,0.9686827998620676,0.0,0.5400492206253922,0.001163772202367,0.0,0.7118614707296459,0.0,0.0073896808293716,,,0.0,0.0175024526069264,0.5355848354870301,0.0448700064671811,CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC,2,2.167,2980.6873677982685
909,0.9956565206802772,0.7736688457415275,0.0260416872859716,0.1184081914783898,0.5099498753523247,0.0353586364180732,0.1356454754416824,0.0602328723388635,0.3472792584579067,0.4572435223463775,0.0169724083022326,1.0,0.7184126502173004,0.3565489292173868,0.2314523485621781,0.8493225594946651,0.0170876751577291,0.4484200591212355,0.0327149296887627,0.1954356196691192,0.9951934769099684,0.0506389789661609,0.0522807619333385,0.2246025473282641,0.1748039219647202,0.0332239864044214,0.1745017008752451,0.4132594996862092,0.1659356662345503,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,2,2.860563928,500.9999999946181
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912,0.4423367694097637,0.9389517670701648,0.0184207921772006,0.2648721717972181,0.4613622557801063,0.0362157852837298,0.0660274037222364,0.0184461569584878,0.3490295302283157,0.4420199784146226,0.0083561779174827,1.0,0.5948470918953022,0.3567008958096549,0.2831494496917741,0.9473321231621348,0.0114845687697843,0.4091900379325751,0.0167130619062157,0.0706502983327036,0.8565222598127099,0.0737136356433064,0.023819012087808,0.2045561116344298,0.1003282530013378,0.0334325657901548,0.2040017858226197,0.4879366471923002,0.0,COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21,2,1.947501708,3100.0000035153485
913,0.5734052350299039,0.7143202839410485,0.0242562204319167,0.3558729166522899,0.4144234112673308,0.011719501361781,0.0109108973885883,6.257541731269304e-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)cc1,2,2.441214999,724.9999998222505
914,0.3447140396350865,0.727278180448225,0.0,0.1164570785762508,0.3608998476740623,0.0,0.1356452952688839,0.0215479784231364,0.3545282353944063,0.2649539847369415,0.0693514585730665,1.0,0.593374546384059,0.3608028045348792,0.2134102257943177,0.8493583284512266,0.0,0.6707981793276848,0.0090874804691007,0.0929813136776594,0.4432244635556359,0.02732969041624,0.018603497692041,0.1109708116364688,0.0426752498792811,0.0513018536763301,0.2040105744920451,0.7913832944353163,0.0,ClC1CCC2SC1CCC2Cl,2,2.175386371,1409.9999983942653
915,0.4416340682018329,0.709512075008408,0.0146162829826401,0.2968208594241771,0.37088516092822,0.0468780054471241,0.0042085279213843,0.0254965511113429,0.3545230686708813,0.3341761473848399,0.0780835643666197,1.0,0.5372881108321136,0.3636238043602331,0.1227423945211071,0.9806951828954036,0.0,0.5250366395991568,0.0132612560837628,0.0,0.8548821334490845,0.0,0.0261985353266958,,0.0345428495674741,0.0,0.034824005945264,0.4881905693386875,0.0,CC1OC(C)OC(C)OC(C)O1,1,2.714556563,340.00000031580686
916,0.996523146813111,0.9361514204065936,0.0284130723094281,0.2758496309747523,0.4275193390619504,0.044449251013048,0.0109579484557301,0.0161105136914139,0.3472968935857642,0.5008883529233039,0.009205005846731,1.0,0.7892602161227636,0.3571679186412452,0.2829698064059918,0.9498195767875328,0.0177751064137734,0.5594303222745471,0.0257789910382356,0.024338748829441,0.9966170109456504,0.0424963919914811,0.041911529411626,0.0998145112980487,0.0610292439899824,0.0153025948741964,0.0608763109409354,0.4131884941185866,0.2276998324997852,NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.860014057,31.631999982677453
917,0.4413917925103692,0.5107389229113841,0.0067578534808685,0.300800582200202,0.3315946112636264,0.0118621935246749,0.0069159737375193,0.0064171610508044,0.3417793031963094,0.3117852180195959,0.0766292744690516,1.0,0.4316844393716414,0.361103674653808,0.1017626682389759,0.9688886606212156,0.0,0.5330630783420811,0.0061313553995079,0.0280895348853616,0.8546092830398574,0.0,0.0056693997599707,,,0.0,0.0348049494745828,0.4880212627889331,0.0,CCCCCCCCC=O,3,1.277966587,7499.999994721553
918,0.4399752989168157,0.9679753942715738,0.0049605099071636,0.2257496991151611,0.4655513743347532,0.011719501361781,0.066422714347459,0.0310188934335773,0.3540079076549947,0.3821766892327323,0.0452782148796512,1.0,0.6577614684797162,0.3588737752220864,0.4637238980319346,0.9572324618140928,0.0302112534924433,0.5326007402150031,0.0045006375603886,0.0517788028056728,0.8537617690553116,0.3642784059977964,0.0534347538827571,,0.1071078164083419,0.3022210379168829,0.2040645065668147,0.4882434037662655,0.0,ClC1=C(Cl)C2(Cl)C3C4OC4(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl,1,2.967208884,457.00000013174383
919,0.6024091906322757,0.7639009401407424,0.0415289297096142,0.3133860165580088,0.4566491358845681,0.0469887553574055,0.0107311845859986,0.0134093286254647,0.3490180017450001,0.5310725127366496,0.0097486974477096,1.0,0.7203543208094201,0.3573555229886559,0.2526276852842725,0.9508055781587376,0.006048062309157,0.2518135295370202,0.0376789209963901,0.0530777646239325,0.995348125204714,0.0248942357850706,0.0513074998385647,0.1060145357426643,0.0274887336643547,0.0099729615734309,0.0348456899255474,0.4876585373562508,0.2728641604086018,COC(=O)N=NCc1c[n+]([O-])c2ccccc2[n+]1[O-],2,2.489255168,850.0000007227154
920,0.5743172817804167,0.9389784848138448,0.0164571745283952,0.0296361154339292,0.4008340226088794,0.02248664393561,0.1357377891690347,0.0431986314831382,0.3516258862726221,0.4220516597838237,0.0095658209163945,0.869998235335639,0.7609106898403443,0.362695241737604,0.1779254237473689,0.870053780618148,0.0076134091631542,0.5414353461421862,0.0184551283202528,0.1373423318253535,0.85415979106011,0.0122566491390155,0.0454680922423502,,,0.0210743868752665,0.2040105752579962,0.488148817391291,0.1865065500724236,O=P1(N(CCCl)CCCl)NCCCO1,1,3.3028452230000003,129.9999998629092
921,0.4428151576845498,0.937865296441337,0.0177200657178487,0.0307404260817372,0.4540330145669632,0.0448711045117825,0.1357305322375945,0.0134201716986649,0.3490970074043583,0.5703536361849472,0.0205244918101572,0.8324178368672237,0.7031575820068325,0.3570724356459416,0.2329047006531796,0.8698213695032883,0.007764696462892,0.4686044970684884,0.0196009410750525,0.0463115495032625,0.8551107791602757,0.0154168328399009,0.0445086241485116,0.0926533820318962,0.0456588129002588,0.0052359735152472,0.2040105811091623,0.4881069728442434,0.0,C=C(OP(=O)(OCC)OCC)c1ccc(Cl)cc1Cl,2,2.327362942,1529.9999989385392
922,0.4422544472242078,0.7069645663966884,0.0147667214315406,0.3091082048098876,0.4742899890699754,0.0244962839219488,0.0099601924492819,0.0112589689847476,0.3473325433786794,0.3935523485715133,0.0861037541776324,1.0,0.4554610625132194,0.3584704701750388,0.1478628340466581,0.956032980476006,0.0059250464290919,0.5803219872357444,0.013397747885275,0.0280895348853616,0.8556544139582769,0.0,0.0112374328455109,0.0307628480078223,,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,3,1.481,9992.291064291292
923,0.5741478652855305,0.7479562925698539,0.0184524634296007,0.3334566659980743,0.4160113690157768,0.0354438884111308,0.0109752852170429,0.0256834351528663,0.3472882220646257,0.4115604288440281,0.0103079165089854,1.0,0.6197311679093069,0.357202275536696,0.2267495207189824,0.9498015215776762,0.0,0.3940429594278808,0.0167417970223235,0.0551706017672559,0.855853981344902,0.0278117339610775,0.0253903047925427,0.1218629925191683,0.0562755487149115,0.0087483713277916,0.0348180108277139,0.4879711518522354,0.0888310100679348,CC(=O)c1ccc2c(c1)OCC(=O)N2C,2,1.768136825,3500.0000000078035
924,0.9965242464980352,0.9380221963627128,0.0234842336546645,0.2565267010974293,0.5436211187999102,0.06788825373661,0.0660279146483282,0.0123403846090867,0.3253531260880833,0.4772237267139464,0.0386450887513343,1.0,0.6852998360961179,0.3572319505376739,0.2582198706246528,0.9499383935903102,0.0402321334759201,0.4115073713201868,0.0213070885939548,0.024338748829441,0.9966195017109066,0.1439039721915758,0.0477040180567805,0.2428193706721668,0.1102021534088252,0.1618105179715937,0.2040017909431493,0.4131881165908252,0.0351456385089622,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.596168666,113.99999999056064
925,0.5762406031154719,0.7520517219040751,0.1227181852372374,0.2586133431954973,0.5635263766867805,0.1348301256812303,0.0084539746067984,0.1086016693306943,0.3468393572201602,0.4676804635642891,0.081895360742149,1.0,0.7086692507365845,0.3594230963371469,0.1925578716564809,0.9607232377886082,0.0905872462757046,0.4322628058844511,0.1113413911388084,0.0271096853185327,0.8569161918254671,0.0514460123917583,0.1092755465029168,0.1056387496720722,0.3020244923943426,0.0224586854377808,0.0349079957998924,0.4878631329317074,0.173032893547845,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,3,1.539076099,14664.999993002606
926,0.4408384817257074,0.9356424702135204,0.0146162829826401,0.0283929066665178,0.4322831292324909,0.043801623510549,0.6409608393884381,0.0359242114557167,0.3524254269887916,0.6641582417942056,0.0788555612468242,1.0,0.5326348167531348,0.3624916647576367,0.1208174899242444,0.4911278735737542,0.0089808708801662,0.5064398141835325,0.0132612560837628,0.1156140147317037,0.8543537141851426,0.0,0.0344496463237774,,,0.0,0.139926096530082,0.4882797919900153,0.0,CCCO[Si](OCCC)(OCCC)OCCC,2,1.982833273,2751.000002860005
927,0.5815850218483167,0.7612027915381744,0.0581127892476098,0.2598961360691826,0.55691117099509,0.0954172766181689,0.0112077842930197,0.0732704262983645,0.3472012238506114,0.4331569397310492,0.0652846051351867,1.0,0.6412592294261503,0.3571115290543858,0.2171650423383643,0.9494241123776056,0.0527197934262941,0.4061919324623732,0.0527253461683518,0.1288775635563681,0.9952026165793058,0.0759551945438249,0.0689816462511054,0.2321496767828999,0.3266418275632965,0.0442816048313095,0.0349701860081248,0.4852814386525643,0.0763108003426951,COC(=O)C1C(C)=NC(C)=C(C(=O)OC2COC3C(O)COC23)C1c1cccc([N+](=O)[O-])c1,2,2.061112111,3999.9999972435535
928,0.442309609307002,0.7442264588662776,0.0140659949721886,0.2839709362116124,0.4863777825587705,0.0353011962482369,0.0661219703191661,0.018946063281924,0.3490698421687284,0.4461696682067389,0.0776459182479123,1.0,0.601850414414968,0.357454774300873,0.2008749357264377,0.9505817245802378,0.0119837555257806,0.3969253964460122,0.0127619834413893,0.0265388823119662,0.8565487687818498,0.0181055276248427,0.0366517145721634,0.1378326016323134,0.0801792223813432,0.0045344860777466,0.204019391623215,0.4879379765353485,0.0,CC(C)CCCCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl,1,2.98,399.71723926182585
929,0.5882352352830951,0.7534031945195588,0.0160810784061442,0.2817708777852563,0.4778501831601691,0.0237243870493498,0.0109074044459654,0.0120055346543455,0.3489249381299225,0.400747393527102,0.0197823962175663,1.0,0.5820270261171093,0.3574504482457603,0.2334728732224563,0.9510910306578716,0.0058740282821991,0.5283566340393551,0.0145902552037499,0.0,0.855837769263809,0.0566813411262255,0.0269651719936837,0.2025400315856892,0.0680315886193951,0.0298188204810824,0.0348149592170992,0.4879708987326782,0.1350372643619916,CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.572603666,749.9999998768352
930,0.4422701431802898,0.7070405598544294,0.0104119242265286,0.285951484545995,0.2919750110318114,0.0235816948864559,0.0065574749219238,0.0127756549743119,0.3473065618579105,0.3914160832664233,0.0307410671113289,1.0,0.5048191033865701,0.3613060035159666,0.1143505040082547,0.9698617634322952,0.0,0.4101927268792565,0.0094466694204486,0.0302896683678868,0.8565168777870328,0.0,0.0119405169091401,0.0182557251738753,0.0048356959214902,0.0,0.0348392663496164,0.4879544063115452,0.0,CC(=O)OCC(C)C,3,1.065013176,10001.000001822815
931,0.5749637048886005,0.7530859294484049,0.0244224945070171,0.2958132640978351,0.4770583561824443,0.0244962839219488,0.0660679075983458,0.0232657162366083,0.3491089760277793,0.4260272204477073,0.0092811500413886,1.0,0.7008939829568899,0.3569975722425894,0.3118892948493091,0.9487748378934998,0.0120451064714214,0.5443938533643482,0.0221583664086492,0.0926230990065251,0.8556444922722592,0.0280403063703865,0.0371269994404806,0.2225136479124791,0.1603282347375736,0.0112819549522427,0.2040105789545854,0.4880110030614795,0.1215531940730776,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,2,1.853512992,4500.000002632332
932,0.4394262973424672,0.9349717213663332,0.008008867950672,0.2658887659946827,0.3504906911389081,0.0126340903972739,0.0101254393858419,0.0108867060429725,0.3417963093224793,0.2562475646081072,0.0579548632381597,1.0,0.4381044047802315,0.3579936948499284,0.1178610781917557,0.9537006184716322,0.0055595223406923,0.6081798589449051,0.0072663924857671,0.0,0.7121582599224878,0.0,0.0055660601991875,0.0329918196889288,,0.0,0.0347353724745289,0.4883122689286603,0.0,C=C/C(C)=C\CCC(C)(C)O,2,1.958,1699.157431146919
933,0.4426121735315313,0.9364833130460936,0.0208238484530572,0.241506621034818,0.4180362186674166,0.0471633897729119,0.0666633204188974,0.0331563702150466,0.348880465683447,0.4655479304426992,0.0112837732283332,1.0,0.7680454012112079,0.3638537322571729,0.3974271966029049,0.98023664935343,0.0193789259193335,0.4168646416656569,0.0188933388408972,0.0,0.8568402427454554,0.0,0.0579125517553955,0.0210798956867775,0.0029014175528941,0.0,0.2040545456963522,0.4878631539309201,0.0,O=C(OCCOC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3,1.7024453080000002,7000.000001861009
934,0.5752790668442069,0.7612177296271049,0.0206694510976068,0.2981327641741545,0.4680741701982104,0.0227906934468565,0.0660274061341796,0.0105255839290599,0.3488464766995952,0.499022744329974,9.134120781371808e-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)ccc21,2,1.914874837,3499.9999968435327
935,0.9958082678604828,0.7386127736081349,0.0067578534808685,0.3410401819795911,0.4263017738169652,0.0335868985169236,0.0113821100502425,0.0059087712177403,0.3491618670079646,0.3641315873263348,9.134120781371808e-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)cc1,2,1.7947906830000002,3499.9999966541227
936,0.5895683276843939,0.9349707934160894,0.0103010748431283,0.2652624521083183,0.2693948746824149,0.011361178304875,0.0660242951626322,0.031513369753188,0.3524437865333862,0.3826867942526423,9.134120781371808e-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,2,1.560564149,3399.9999998425174
937,0.5748234354423023,0.7558095956487606,0.0211841089491082,0.2980026352145367,0.5585052411971817,0.0237243870493498,0.0660684661176087,0.021997009427669,0.3489242342533781,0.401277486539196,0.0097486974477096,1.0,0.637050367400508,0.3570448726749228,0.3052186324311453,0.9490565503851092,0.0,0.5093285734821194,0.0192202007866237,0.1728077721828158,0.8558520219903061,0.0852664195315817,0.0454547136942669,0.4619879805043775,0.1565238720770155,0.0390294940380073,0.2040105881697112,0.487971617193064,0.1241425983446561,O=C1c2ccc(N(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(=O)N1Cc1cccnc1,2,2.132028114,3499.999999086265
938,0.5749558222685021,0.7112151585485997,0.0096557730754765,0.3611992619223053,0.4344442188019058,0.0,0.010905999665057,0.0063448221743432,0.6180640308082248,0.3188260040242159,9.134120781371808e-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=Nc1ccccc1,2,2.293843436,1130.000000226596
939,0.5915195881303388,0.7059712010889582,0.0258674953977711,0.3150627506315089,0.3397515581940608,0.0,0.0037307728111158,0.0366534302656427,0.3416237812774887,0.2865594232085163,9.134120781371808e-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)CC1,1,2.954646457,159.99999987609363
940,0.5748528978327261,0.937883118261265,0.0122013499871335,0.0210920953582448,0.4002281504185727,0.0223844605761725,0.1429091983260704,0.0294744981724873,0.3516403758385597,0.4202115839243324,0.0205244918101572,0.8907319827768757,0.7640091274799817,0.3637467136893997,0.2109952816550064,0.8270238590208198,0.0065931490940592,0.538559001860301,0.0442951814802176,0.0503346741482759,0.8535585242343207,0.0044862449501523,0.0462016206171207,0.0182557251738753,,0.0365019088063243,0.1748352988913814,0.4882730986183425,0.0899486008410633,CCOP(=S)(N=C1SCCS1)OCC,0,4.287432199,13.99999998675504
941,0.4414121398746582,0.7042534062922275,0.0104119242265286,0.2806518720852363,0.393320044414468,0.0235816948864559,0.00692281706712,0.0197747573321566,0.3417759239621297,0.3151361732554247,0.0773713700616424,1.0,0.4549299252087643,0.3611259543098836,0.1050752565993122,0.9689065909478446,0.0,0.4933083503913821,0.0094466694204486,0.0858965422512135,0.8546278512771498,0.0,0.0122570386203628,0.0357603777822479,,0.0,0.0348066764565968,0.4880104825894609,0.0,CCCCCCCOCC(C)CC=O,2,1.862238057,2751.000000799494
942,0.5771388275874167,0.5246268409682583,0.0188364773649517,0.1202280998181184,0.2904098105702824,0.0,0.1356891263667508,6.257541731269304e-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,1,3.266,77.07686262223412
943,0.5745853457736769,0.9387945216985106,0.0184207921772006,0.2410911768792858,0.4994303735086312,0.0473072791171139,0.0110100999509715,0.0540872099674435,0.349109758553946,0.4085707592439441,0.1029075090046458,1.0,0.5222019712909075,0.3572155335412562,0.153927924173876,0.9498888778249184,0.0058740282821991,0.4135731779134103,0.0167130619062157,0.1123581395414466,0.8565501363073149,0.0637299857588875,0.0261430091218933,0.2421836226827555,0.0966224316262274,0.0717140632304702,0.0348409602150131,0.487941873142143,0.0601162865021608,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.300852377,1662.9999981484452
944,0.4421545405504374,0.9378584861167468,0.0140659949721886,0.0293370467939218,0.3828812550731334,0.0336788742236962,0.1390803360890705,0.0241141502648492,0.3516075782880304,0.4359588941462948,0.0205244918101572,0.8700589397896519,0.7095430603983429,0.3637467137501587,0.1841077523159432,0.8349220947788617,0.0075394442534882,0.5300279224008002,0.0483971193046101,0.0222451392629143,0.8545976605256166,0.0,0.0447201591659493,,,0.0,0.1753680610921471,0.488126189946539,0.0,CCOP(=O)(CSSCS)OCC,0,4.2727662760000005,13.99999999558712
945,0.5734043054920746,0.711622385820905,0.0206021496862566,0.3563699650687261,0.2987411711330998,0.0,0.010691890034772,6.257541731269304e-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)cc1,1,2.996575931,109.00000003985447
946,0.4545307563127789,0.9371494771938692,0.0146162829826401,0.253714002097659,0.4725481446326393,0.048369475748953,0.0084965346387421,0.0172367164568522,0.3524195942880051,0.3319827568260078,0.1455330163593789,1.0,0.4783474449942793,0.3596564206318666,0.1090102100455301,0.9618001463942444,0.0057442031551818,0.5683921709579183,0.0132612560837628,0.0561790697707233,0.8680784318002804,0.0198032433030902,0.0264092179991117,0.0268512759476997,,0.0111071771362334,0.0356299418203657,0.4829451517768899,0.0,CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1,3,1.576378111,8021.999995313776
947,0.4403931720643073,0.9378630320946572,0.00730814149132,0.019983414133223,0.4120085155038243,0.0223844605761725,0.1429330296237156,0.0129703562241715,0.3514750812730213,0.3778851449443396,0.0205244918101572,0.901795772872571,0.7035681178583457,0.3574604684959916,0.2219414718190548,0.8266033361169157,0.0064435405345243,0.4260641165967835,0.0216806451033566,0.0489296602226068,0.8537779520219636,0.0125062767852494,0.0322023360329076,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017883236162,0.4882730859756804,0.0,CCOP(=S)(CC)Oc1ccc(Cl)cc1,1,3.445053305,95.0000000586507
948,0.4406446715263585,0.5136774282985921,0.0182703537283002,0.321138604255069,0.4280113563803355,0.0585975068089051,0.0041408381044631,0.0668505568240739,0.3524254231372976,0.2993552155541036,0.0205244918101572,1.0,0.5119231281935299,0.3637410035598993,0.1065184206203149,0.981623164984414,0.0,0.4935319869902972,0.0165765701047035,0.0578070073658518,0.853881210419532,0.0,0.0326702372577343,,,0.0,0.034791904562854,0.4881879982532038,0.0,CCOCCOCCOCCOCCOCC,2,1.845,3577.0216910387685
949,0.6024156325706229,0.9409696632439176,0.0564104594311051,0.0315998148983289,0.4667922970048603,0.0558148956936112,0.1359163609967472,0.0487348722032306,0.3455187898220055,0.4518644697247454,0.0264106974155358,1.0,0.7812107048112907,0.357769487104028,0.2348384544408285,0.8462574063474356,0.0331009428329254,0.488586020626636,0.054190837089851,0.1104256629305305,0.8559450852901195,0.052169954949327,0.061488212558515,0.1132554467492193,0.0770452667472256,0.0388092809157906,0.1745516920710781,0.487887940624597,0.244487091342035,CN1C2=CC(=O)C(N=NC(N)=O)C=C2CC1S(=O)(=O)O,3,1.477549547,10000.000008109018
950,0.5734024476935506,0.7264467630376016,0.0353688711177972,0.2846879691231123,0.3145077729889899,0.0244962839219488,0.0062247487237003,0.0239825718374223,0.3473070687160982,0.4129293172727286,0.0279555612722805,1.0,0.6236681906806215,0.3615985005599396,0.1135101992221606,0.971296282051307,0.0119220905913562,0.58410393595968,0.0320899409134174,0.0,0.8556552479719368,0.0,0.0225615490566433,0.0338304877830428,0.0145070877644708,0.0,0.0348385473213686,0.4879528880174661,0.2379832949898635,NCCC[C@H](N)C(=O)O,3,1.121109888,10000.000005618316
951,0.4421530856394691,0.9378584861167486,0.0140659949721886,0.0244053781155991,0.3828812550731334,0.0336788742236962,0.1391474504669382,0.0243758801234471,0.3516075782880299,0.4592125686183257,0.0307410671113289,0.8694942471941836,0.6665325285124131,0.3637467137003785,0.1562784347964123,0.8417307400418591,0.0067472271147498,0.5416567712731537,0.0344605879923133,0.0,0.8545973467392949,0.0,0.0391045994441225,,,0.0,0.1745795717150223,0.4881261769678746,0.0,CCOP(=O)(OCC)SCSCC,0,5.990015456,0.24999999994093017
952,0.5732489637411751,0.9417953540723144,0.0748747995803559,0.0320139780483566,0.4912446192567583,0.0962715259327841,0.1359992814816405,0.0393977707655218,0.3449565432119125,0.4664901803140551,0.0217624737713825,1.0,0.7911433881635556,0.355957316822779,0.3002367933466942,0.8460865525132343,0.0503520976294955,0.5631083802850331,0.0769634166053051,0.0235634225427433,0.8556511080913697,0.025390332663,0.0778841342927381,0.158311843849151,0.0962106536458378,0.0090689721554932,0.1745704544968681,0.4878236837761573,0.0484459700689815,Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,3,1.583587159,10000.999990200547
953,0.4426371927956252,0.7478620338075898,0.0208238484530572,0.2581243501426515,0.4178073916353411,0.0471633897729119,0.0098700962229651,0.0265055141974393,0.3488465106692433,0.4107038924382089,0.0095658209163945,1.0,0.5579817529137204,0.358879066454855,0.1871360343322265,0.9579984988660504,0.0,0.4050378116802937,0.0188933388408972,0.0,0.8568297461761317,0.067371270564244,0.023987070219644,0.1096168434046578,0.126405677855564,0.0646541118480453,0.0348592044720453,0.4878586823300027,0.0,COC(=O)C1C2C=CC(C2)C1C(=O)OC,2,2.322692624,1000.0000011410486
954,0.5815827035110683,0.7655223464684808,0.0494229893703359,0.2806785305764016,0.5259791132408255,0.0712063770220079,0.0113355695889408,0.0368202216525894,0.3468392644631975,0.4376431939296521,0.0394734512273189,1.0,0.6436059248432624,0.3570298547714397,0.2220836227081514,0.9490332888799854,0.0291688246100252,0.4095659224429736,0.0448411486862663,0.100723957336164,0.9952022389735076,0.0233419171272157,0.0548698350785716,0.168141894281412,0.2486310773873676,0.0099729615734309,0.0349673796293922,0.4852830759408717,0.0900519514174682,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],2,2.425197093,1458.9999986664461
955,0.4422701752782934,0.7299246589555259,0.0104119242265286,0.3162298383434674,0.4100696414923707,0.0235816948864559,0.0109577215164609,0.0127756549743119,0.3491232414711492,0.4115155984040669,0.029998971518738,1.0,0.4962090272786476,0.3572504129944393,0.1838293361736334,0.9500650410709518,0.0,0.4146269514430286,0.0094466694204486,0.0524705134128119,0.8565239267725241,0.0063445084526332,0.0123877463057353,0.0955050666797093,0.0160333704833553,0.0069812980203296,0.0348392856770171,0.4879543225649532,0.0,CC=C(C)C(=O)OCCc1ccccc1,3,1.435141199,7500.000007261991
956,0.4400946071214608,0.9375360867173044,0.00730814149132,0.2218134728830695,0.5429141345437936,0.023439002723562,0.2094368374635584,0.0339558235823293,0.3524253392222005,0.3700328633940191,0.0427606091276517,1.0,0.6465406793576931,0.3568682268641068,0.3231357297264489,0.9476500291619944,0.0,0.383867941351555,0.0066306280418814,0.0703249628128937,0.8537713712034916,0.0313270503656805,0.0598081189768557,0.2430894330711371,0.1540760087684629,0.0090689721554932,0.5909576852388989,0.4881904904003886,0.0,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,2,2.535307007,2751.0000001506633
957,0.5732457403353954,0.7268590917206009,0.0207129990696569,0.2684439927851052,0.3154004750684419,0.0235816948864559,0.135572813344083,0.0246987351339715,0.3491097053842306,0.4122079692289568,0.0192231771562905,1.0,0.6775642232992325,0.3625434588686231,0.1472090146043337,0.8507846097150954,0.0059970441622643,0.4115070960635277,0.0327292972468166,0.0251673370741379,0.8565191650561588,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.1744982623293019,0.4879543254234014,0.1191400822826849,CCOC(=O)C(N)CS,3,1.29875122,7499.999997653779
958,0.5740863506517286,0.9392916686233312,0.0183416140462004,0.2552682088210586,0.4494974423644675,0.0118621935246749,0.0111677411607663,0.0308352895099682,0.3491454116953763,0.3522812881724707,0.0379892600421372,1.0,0.5276914869950755,0.3571916835386749,0.158943953885229,0.9497748867489234,0.0,0.4969473027203638,0.0166412241159461,0.0572634389105794,0.8556558108715027,0.1297007047702106,0.0185744905926693,0.1322788761164405,0.0217606316467063,0.1271956175373745,0.0348051451685512,0.4880207514480265,0.1329132960043029,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,1,3.063180015,212.99999989257967
959,0.5742558631225549,0.7364669575899981,0.0295967853678813,0.3185800736980859,0.419706826217755,0.0474487740986997,0.0043598166810944,0.0470869774681791,0.3468276703300709,0.3557936004775179,0.0409576424125007,1.0,0.6427417031325725,0.3633938551899834,0.1637294006468768,0.9799476766017332,0.0234535259786705,0.518745579314607,0.0268529660027657,0.1784221123821269,0.8561942326291696,0.0,0.036709921270536,0.042159791373555,0.0236269767560209,0.0,0.0348344296316891,0.4879701093118853,0.1662016203589233,CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O,3,1.560793251,6274.999994343161
960,0.57592096359162,0.7403873501755495,0.0113541439854312,0.2938821239124124,0.3012185022188507,0.0,0.0661177343449108,0.0101390340728975,0.3543473061418573,0.3759434328453427,9.134120781371808e-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]1,0,4.192653604,11.000000006970469
961,0.5753673975880786,0.9377808222967547,0.0452107128011243,0.262756558107559,0.6058227791126085,0.0597974801701858,0.0120022141640649,0.0695516590306165,0.3488699202093291,0.4655211477880744,0.1234323312619441,1.0,0.5971855249532602,0.3564244742635616,0.2029211313067175,0.9461583931454236,0.0114845687697843,0.4193039859540149,0.0410193782439251,0.1559359450849693,0.8570035738662438,0.1040272946715055,0.0666672704919069,0.4590622994709897,0.267252834319774,0.0643924353401446,0.0348679501194383,0.4878631181141502,0.1288821561034039,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,2,2.830388848,867.0000002094125
962,0.4428600797269242,0.9378634650380426,0.0177200657178487,0.0307410085719469,0.4165441501727763,0.0448711045117825,0.1357304850630417,0.014436951364793,0.3513630509534871,0.5696956867676509,0.0095658209163945,0.8417724288840263,0.7047929884807459,0.3582506527922338,0.2215623153513062,0.8698214647394585,0.007764696462892,0.4654548014436747,0.0196009410750525,0.1139860771365751,0.8551057041966008,0.0892950350700911,0.0380814461936749,0.075946877224519,0.0690856991349482,0.0922148751732535,0.2040017860900357,0.4881026113128625,0.0,COP(=O)(OC)OC1=C(Cl)C2C=CCC12,1,3.393617228,101.24999999707673
963,0.3468870014794463,0.9941027416141868,0.0,0.2105029709897549,0.4868501490633705,0.0,0.0665647741388223,0.0433142160836411,0.3538257746720916,0.4028721480977335,0.0632256720368948,1.0,0.4753149184320561,0.3589446555258124,0.5805955469048771,0.9575837704122928,0.0483427103673892,0.6859012480085008,0.0,0.0258894014028364,0.6068260827743173,0.9295222442534772,0.0647348601580899,,,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,1,3.407476735,200.00000000713436
964,0.4414283630078495,0.7042646049049442,0.0104119242265286,0.2961500964388988,0.2393144360165433,0.0235816948864559,0.0053427079379607,0.0197747573321566,0.3418121131005232,0.3560166006583093,0.0193148488112453,1.0,0.5372881108321136,0.3623890176466087,0.1227423945211071,0.9747850109857722,0.0,0.4976133881204829,0.0094466694204486,0.0311036371654511,0.854638473395099,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.034807246462513,0.488008188243849,0.0,COC(C)C=O,2,1.971877631,940.0000003938549
965,0.574229663339352,0.7527941634881476,0.0049367564678635,0.3173762950399221,0.4771503896452268,0.011719501361781,0.0119517720416004,0.0258805895575799,0.3530540167125299,0.3481669596434174,0.0193148488112453,1.0,0.4966417567150474,0.3565506595685324,0.2009932902838092,0.94663894306796,0.0,0.3858199437706223,0.0044790862233077,0.0529704682847307,0.8536016982047668,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.0347526447714512,0.4882402785477973,0.0593369257445534,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,1,3.278882642,146.99999990619548
966,0.602355589421969,0.744125940782344,0.0097864169916269,0.1203570167282279,0.455234057084002,0.0,0.1355939617004419,6.257541731269304e-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)cc1,2,1.94457273,3999.9999959981146
967,0.5747951140276923,0.7486682823500574,0.0460222886438765,0.2837033248500644,0.5300149361837126,0.0718023658577546,0.0109637413020416,0.0780099845361494,0.3471759875455507,0.4340040998248156,0.0662192331692342,1.0,0.6271573886018836,0.3572466412306173,0.1834934213883188,0.9500473398549052,0.0416910042143773,0.4114390190276907,0.0417557155941882,0.0308318529378149,0.8567542303853485,0.0457706313852302,0.0563764614687072,0.1835084907018745,0.116714427895934,0.0283803703005005,0.0348702111947695,0.4878636102280702,0.1363403511443086,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,2,2.05942612,3535.9999963682626
968,0.4406894957588503,0.7051384509617354,0.00730814149132,0.2889756915958118,0.3198848875664945,0.023439002723562,0.0081805485706669,0.0130998674814963,0.3527105124809268,0.3504578545948132,0.0385383564146769,1.0,0.511553798562162,0.3597517885033098,0.1359822208111755,0.9621832601420254,0.0,0.4029407800682462,0.0066306280418814,0.0569930385682876,0.8540427900484922,0.0063445084526332,0.0131570121810941,0.0341831316257422,,0.008550308946055,0.0347835103114059,0.4882011431193679,0.0,CCOC1CCC=CO1,3,1.318209061,6159.99999381151
969,0.3451199392066064,0.7441671333426099,0.0,0.1188600624722373,0.4368023863654443,0.0,0.1356457963720947,6.257541731269304e-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)cc1,2,1.912928902,3959.999996082518
970,0.5735140826089589,0.941240162017492,0.0255864130327203,0.0157216594015547,0.4862250197692807,0.0432109831467479,0.1437068291007132,0.033344287068647,0.3467882655005424,0.4113131907733812,0.0661952178715434,0.8870044398315077,0.7044860066198619,0.3574733679317159,0.1925064425916949,0.8235003511560394,0.0156002977891903,0.5301441024335514,0.0503618828684829,0.0537990565294276,0.8550903445430239,0.0044862449501523,0.0585007659530732,0.0543249927372835,0.0068541694676734,0.0069812980203296,0.1749166712199192,0.4879579710038616,0.0539857338311956,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,1,3.1663940630000003,270.9999999252106
971,0.4427598211780108,0.940982622769616,0.0135157069617371,0.0309094492512468,0.3570856179477237,0.0208265225705754,0.1359829933794422,0.0148958639436175,0.3457896678602558,0.3853544407673678,0.0073150520623366,1.0,0.7307781027006954,0.3574705779547084,0.2763644270709315,0.8447499698263113,0.0097643157379881,0.5184543618575701,0.0152727142113108,0.0493402712304847,0.8550182477493059,0.0109890109890109,0.024096085773494,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017850637872,0.4879910973931963,0.0,CS(=O)(=O)c1ccc(Cl)cc1,1,2.678179096,400.000000223938
972,0.5747665927261363,0.934971504399034,0.0,0.2272850394808315,0.3498234797219717,0.011091493833384,0.2091793855755548,0.0379716670044886,0.3524241197683144,0.3659473665873095,0.0379892600421372,1.0,0.4777511334658098,0.3614602972850675,0.1035963915786967,0.9705170930460056,0.0,0.5154538414389717,0.0,0.0233178474462912,0.5707719332983303,0.0,0.0126517830879862,,,0.0,0.5908965419412668,0.5354108154639975,0.1195091274419915,C[N+](C)(C)CCCCCCBr,2,1.804583337,3500.0000000137065
973,0.5753496782006804,0.7444576567026046,0.0115877194718818,0.2980374342628475,0.3911350174488918,0.0109284999221816,0.0660272401320957,0.0193495770969719,0.3529541365598788,0.4034297789533967,9.134120781371808e-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)ccc2o1,2,2.390575253,799.9999995770771
974,0.5815978205933174,0.7376260271185735,0.0349848571824462,0.1127038671271461,0.4039455802800284,0.024042987249096,0.1358732157473567,0.0294064623552354,0.347300300625098,0.4772026097396563,9.134120781371808e-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-])s1,2,2.376589122,899.9999999951785
975,0.5737016429095869,0.9365231389053268,0.0151744888061917,0.2654093942124549,0.4548348305494167,0.0235816948864559,0.0114398179000405,0.0133465268276579,0.3489684740291561,0.463649790906331,0.0773713700616424,1.0,0.5147229370751136,0.3568752088092806,0.1467689129368131,0.9482034287810992,0.006048062309157,0.4619000173494996,0.0137677125051633,0.0308318529378149,0.8566161027221793,0.0102113322352919,0.0185665419986114,0.0857072013804278,0.0345428495674741,0.0052359735152472,0.0348394465250418,0.4879539253630367,0.0608583470802793,CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1,2,2.165311937,1800.000000629982
976,0.5956306223686954,0.9378604746932132,0.0175142025772481,0.01572297224356,0.453687667083391,0.0223844605761725,0.1437072169738928,0.0290356178455488,0.3515791224274084,0.3761332600475334,0.0635967553368773,0.8984123880958702,0.7536396431748812,0.362273927149327,0.210173144485151,0.8234996176743293,0.0056513233957859,0.5302484718585283,0.0592589931933693,0.0229672035916127,0.8535576095677982,0.0145902112202397,0.0597253380675439,0.0239480232511091,0.017271424783737,0.0257489022073329,0.1749170634807955,0.4882728643570042,0.1335621144570261,CCOP(=S)(OCC)SCc1nnc(SC(C)C)s1,1,3.108,279.58157190435657
977,0.5740538082744158,0.7423750609960178,0.0228072606346127,0.2680280882150616,0.4009565920086749,0.0363584774466237,0.1355728597488135,0.0407227705513241,0.3472725113292423,0.4211010120488104,0.0381721365734523,1.0,0.658347162928567,0.3614203842035002,0.1703658678439173,0.8507835118283694,0.0119220905913562,0.5080692975780694,0.0346294067994468,0.0796884579322641,0.8558313500919089,0.0248520057462655,0.0300986460455378,0.0822734927151941,0.0426752498792811,0.0198691224917996,0.1744982646682433,0.4879123618432353,0.0977313452777265,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,2,1.709162045,4245.000003327295
978,0.4414402117218154,0.7399493598002375,0.0184207921772006,0.3129216141027462,0.3996697022692002,0.0362157852837298,0.0109701077662779,0.0182580713425923,0.3473159699692329,0.3811519842595429,0.0292568759261472,1.0,0.5357348881478681,0.3572221092166146,0.1834415996734432,0.9498521175644136,0.0,0.3803494425702516,0.0167130619062157,0.0280895348853616,0.8556510286212365,0.0144410045370474,0.0177763629334092,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.034808699736363,0.4880047645613568,0.0,COc1cc(CCC(C)=O)ccc1O,2,1.876696604,2580.0000012063206
979,0.5736087736805053,0.73958590896322,0.0182782715414002,0.3269633590377834,0.3990781509952312,0.0237243870493498,0.0109647751858529,0.0118802508362567,0.3472813261197543,0.3622134174859877,0.029998971518738,1.0,0.5805189942685842,0.3572053673038134,0.1970592242770588,0.9498891793356208,0.0,0.5217314883273926,0.0165837538837305,0.024880933399369,0.8558171730118916,0.0125062767852494,0.018097218925183,0.0946254179476032,0.0349164124699611,0.0060459814369954,0.0348148570738987,0.4879712938431845,0.0895742416469647,CC(=O)CC(=O)Nc1ccccc1C,2,2.020293156,1825.0000010164038
980,0.5818340084203648,0.7619947838051587,0.0501751816148379,0.2976502192732431,0.483033602459995,0.0496297682433899,0.0660677853686633,0.0203406026951092,0.3468506739108021,0.4812958441743644,9.134120781371808e-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,0,4.537937408,10.000000010752164
981,0.4399530806542324,0.7250394533602192,0.032035471802688,0.2698552128262469,0.2941487800783422,0.0505363615890956,0.0058093477013206,0.0464094369183364,0.3524213741348447,0.3358852839068975,0.0181052058123334,1.0,0.5593975438860522,0.3619821892047402,0.1119580919120565,0.9729071325577366,0.025233209898747,0.6915382468241849,0.0290655699430685,0.0,0.7117154888547471,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.0347639057988352,0.4882578528646732,0.0,OCC(O)C(O)CO,3,1.086743368,10001.00000805436
982,0.439590084271789,0.940829116038288,0.016017735901344,0.2378873351023568,0.4833671698467829,0.0252681807945478,0.0096234591245638,0.0217108366686324,0.3418024106781093,0.2766644271749927,0.1340252490930766,1.0,0.4381044047802315,0.3588287852518113,0.1178610781917557,0.9577666094485836,0.0111190446813847,0.6524310847110059,0.0145327849715342,0.0,0.7123418701320045,0.0372219060861496,0.0114610403690945,0.0834289562656942,0.0072535438822354,0.0201761492917267,0.0347446598125828,0.4882607867989299,0.0,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,3,1.614202351,7500.0000080401705
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1007,0.5747083515291578,0.9352074551023174,0.0115204180605316,0.2595874826933675,0.5071697373978644,0.0229536873580589,0.010926745318375,0.0380466489024928,0.3491105975878247,0.435952626618973,0.1147100698346902,1.0,0.4695177743894148,0.357273484361028,0.1224740591826172,0.9501844626290372,0.0,0.5318147281465033,0.0104523984842226,0.0529704682847307,0.8556423092354076,0.0063445084526332,0.0197829884376243,0.0894916908810571,0.0036267719411177,0.0069812980203296,0.0348051638811068,0.4880206926991731,0.100986858563905,CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1,1,3.558221216,99.99999989173025
1008,0.443076200596237,0.7391476300028821,0.0428987113759179,0.2597454206508014,0.6795944107537717,0.0950986764184228,0.0088197402986007,0.0613667613291945,0.348870517199891,0.4125860282243745,0.52154382233225,1.0,0.4476121193811358,0.3608992427041074,0.1111871603275682,0.9679069722294428,0.0242348363867545,0.4141045376903179,0.0389217147680537,0.0842686046560849,0.8572310031728868,0.0246797167088536,0.0505423654051825,0.0,0.1029547416117872,0.0173255113855185,0.0348857503526999,0.4878631498270249,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC,3,2.014231725,9325.000007384298
1009,0.4426500278513312,0.7095640719727587,0.0288327164037292,0.2832543711448479,0.5908036213826143,0.0597974801701858,0.0079958187110846,0.0368212549900351,0.3488705405433301,0.3987403715212247,0.3137658153698436,1.0,0.4455900508250979,0.3608992584997918,0.1075141719685356,0.967907242330774,0.0060587090966886,0.4140373275003437,0.0261597313266643,0.0561790697707233,0.8568555366259804,0.0,0.030737231301852,0.1500233352641437,0.0140064392381388,0.0,0.0348609823478103,0.4878631498457929,0.0,CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,2,2.231890282,3500.000002679153
1010,0.4423139405517888,0.7439308605646783,0.0215245749124091,0.289543335871088,0.4573297488843318,0.0363584774466237,0.0125601653943537,0.0171051647851753,0.3472507651109506,0.4018751020115256,0.029998971518738,1.0,0.5207276617885366,0.3558454242507984,0.2198611227648452,0.9431861686007929,0.0059250464290919,0.5271446604793482,0.0195291032847829,0.0502281502322774,0.855825488137226,0.0246018744816055,0.0171327629655787,0.2354176464369494,0.0925665601997814,0.0104719470304945,0.0348430980036193,0.4879126571596455,0.0,CC(C)C(=O)c1ccc2cc(CC(=O)O)ccc2c1,2,1.864682256,3500.0000024803103
1011,0.5958603680912875,0.7419843237728537,0.02185316415606,0.2852835831555544,0.4967111236589232,0.0118621935246749,0.010981453399159,0.0335978490476557,0.3417583079177907,0.4165039772843837,0.0485715884059391,1.0,0.5767158491540519,0.3572458195835355,0.1939002293326215,0.950044294198808,0.0,0.4886980951425685,0.0198272301144016,0.0816021877400204,0.8558475139245311,0.0225375006214616,0.0330243817688059,0.1798659162166168,0.0365600736479559,0.0106088868825269,0.0348150750569665,0.4879702879812795,0.1665877782575079,C=CCN(C(=O)Cn1nc(C)ccc1=O)C(C)Cc1ccccc1,2,2.279,1711.7233069073252
1012,0.5740437323738046,0.705123753889068,0.0012826857222035,0.2906354969988858,0.3150451225809177,0.0,0.0660639781265675,0.0367518249298232,0.3524258177424202,0.2356906573604576,0.0103079165089854,1.0,0.5755260367951167,0.3636624120802769,0.1459425441413099,0.9816790316221276,0.0,0.5436169942130544,0.001163772202367,0.1087106123700637,0.7118599800812612,0.0,0.0183408739800227,,,0.0,0.2040105677358292,0.535585035942454,0.1462916100089373,CCN(CCCl)CCCl,0,4.832720899,2.499999999165268
1013,0.5911434354886855,0.7051759428854785,0.0129337476988855,0.3388641677113062,0.2688426195880703,0.0,0.0074277632740665,0.0117420064986083,0.3416910295161875,0.2753109483467456,0.0103079165089854,1.0,0.6391669325069643,0.360370923864489,0.1395422652591476,0.9654692641953814,0.0,0.5737868865476228,0.0117347030405344,0.0557550160351933,0.8585999254885026,0.0,0.0185624022502547,,,0.0,0.0349000302916807,0.4858770318865688,0.3473407633336438,C=CN(CC)N=O,1,3.056042507,87.99999989947369
1014,0.4418993773415887,0.7417407674406348,0.0781369385775648,0.2581906496479706,0.4869820900012386,0.1363739194264283,0.0067310893316218,0.1167934149254555,0.3417861571018732,0.3891459787517332,0.0814282801144225,1.0,0.588443396430838,0.3613553248827448,0.1531642193824905,0.9697803690712417,0.0678288543900569,0.519406339724624,0.0708931233275264,0.0,0.8546942237469148,0.0176028829360802,0.0655329803096594,0.0934404354411505,0.1584330961220531,0.0057002059640366,0.0348509242572944,0.4879861243921043,0.0,O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,2,2.268406722,1845.0000015473306
1015,0.5761585261369044,0.936819999412954,0.0195649161701538,0.2666118579778324,0.4794997767413733,0.0343675026457437,0.0660274060968671,0.0230752137377769,0.3548186200461893,0.39685256940844,0.0182880823436485,1.0,0.6820567915469911,0.3567624091225462,0.2610439962555383,0.9475553956645378,0.0057442031551818,0.3764512205302571,0.017751117975611,0.0997555938536303,0.8558020532718066,0.0637392366979893,0.0402857871483599,0.1523362895339877,0.0406773778846502,0.0327181697207859,0.2040017866568966,0.4879883760301234,0.1246403649241228,Clc1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1,2,2.483919487,1000.0000004127699
1016,0.4399949701915489,0.7399411304477397,0.011662938696332,0.3382416416391673,0.3873004179376212,0.0243535917590549,0.011183277831959,0.0119034857091006,0.3523546225733786,0.3827326597134032,0.0205244918101572,1.0,0.5055086404785324,0.3570505331154084,0.1794735031880835,0.9490265735753906,0.0,0.3846521022340591,0.0105817065067078,0.0,0.853600740123014,0.0144410045370474,0.0124002147385051,0.110086526023928,0.0239506741958061,0.0052359735152472,0.0347574540087396,0.4882121353229516,0.0,CC=Cc1ccc(OCC)c(O)c1,2,1.870772002,2400.0000004752096
1017,0.5775961127994333,0.7172568998393662,0.0303727310516835,0.2980745912338279,0.4143388929516411,0.0,0.0660272542340224,0.01517726340069,0.3544954812576454,0.3728469583171398,9.134120781371808e-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)n1,1,2.743609704,399.99999969929974
1018,0.5735995677549643,0.71070382407571,0.004762564579663,0.3106562686071194,0.3553067001095742,0.0,0.0106817536552228,0.006678571760182,0.3527095990387542,0.300459211730429,0.0292568759261472,1.0,0.4554610625132194,0.3574515494406522,0.1494813004084573,0.9510931872814816,0.0,0.5983325746929355,0.0043210430847147,0.0535126528546587,0.5860872501101893,0.0063445084526332,0.0066742873629546,0.0508803414741729,,0.0069812980203296,0.0174595021057508,0.5356919558405357,0.1142100603861703,CCCCNc1ccccc1,2,1.964361496,1619.9999985681898
1019,0.4427887200797566,0.753413348110678,0.0652229854114293,0.3283819190380104,0.4896483743559515,0.1112484307947744,0.0111773560953274,0.04310381115663,0.3472327726326623,0.4509038178790649,9.134120781371808e-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)c1,2,2.154050793,2260.000001113831
1020,0.573609363340079,0.9409842820063438,0.0398028464538094,0.0322156992568411,0.4337752649277189,0.0558148956936112,0.1359166157765743,0.0249919826189931,0.3455262214643503,0.4495955491348334,0.0270061070720892,1.0,0.7198451543307478,0.3574488863720135,0.2378215603846109,0.8461934726964865,0.0159064884431792,0.5217201655224146,0.0391228605808085,0.024880933399369,0.8559365634183798,0.0088432731222457,0.0420427150131941,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.1745516911428832,0.4878881620541406,0.0740260252293049,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1,2,1.970893492,2750.9999989172234
1021,0.5748621757396906,0.935528351055362,0.024026603852016,0.2570962801425304,0.4197559423269736,0.0600852588585898,0.0050947536507495,0.0991021041929401,0.3524254215177116,0.4064773570980144,0.0090982735100735,1.0,0.5384743792845638,0.3626188843938861,0.0866256250496071,0.9763456880821572,0.0060587090966886,0.5242655183123723,0.0217991774573013,0.0,0.711466563699983,0.0,0.0315452288899307,0.0338304877830428,,0.0,0.0347537941087256,0.4882608343898982,0.1700683396924723,C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO,2,2.183234933,1550.0000012960802
1022,0.5747707759544671,0.9368107701409424,0.0155426671153427,0.2480704852751552,0.4799742694216706,0.0126340903972739,0.0117235693923856,0.0351269531681629,0.3524658694710769,0.3418583794556726,0.057121095990614,1.0,0.5198855910937862,0.3566282106194321,0.1728733232796253,0.9470483548685416,0.0,0.5450174699543429,0.0141017582299168,0.1249281873036615,0.7121329082154577,0.069035243705816,0.0203472907550551,0.22986235380039,0.088255949006193,0.0395958274994464,0.0347353376662062,0.488312100052037,0.130516335274623,CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21,2,2.374752927,1200.0000004182311
1023,0.5815750209235266,0.7295913683391,0.020732793602407,0.3487677913631301,0.3569589889387621,0.0239002950862021,0.0106865827148153,0.0122266648788392,0.3473550055824269,0.4272257636977611,9.134120781371808e-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-])cc1,2,1.823352299,2299.9999992788216
1024,0.4420997790490291,0.937417959225246,0.0227755893822126,0.0298963241243602,0.3654144467874625,0.035508052294682,0.1358006642992673,0.0161849112535896,0.3494437168714409,0.427842361249093,0.0671547947604707,0.8297878535310973,0.554538322618765,0.3611752552403809,0.1119586039854673,0.8680923464182188,0.0075394442534882,0.573562548986319,0.0241877839837646,0.0269568595487852,0.8536862808192399,0.0,0.0236965501904127,,,0.0,0.165083403358724,0.4881292951572187,0.0,CCCCCCCCP(=O)(O)O,2,1.965021724,2105.000001396338
1025,0.4414498728950216,0.7565324687030905,0.0307844573328846,0.3220291535685305,0.3878234006665583,0.0497644647164967,0.0109896243369042,0.0213951076710758,0.349029338927838,0.4073089175811665,0.0197823962175663,1.0,0.5810223502306597,0.357192835270472,0.2112316712506514,0.9496223721013982,0.0114137652251018,0.5307008790494783,0.0279305328568093,0.0811672995092941,0.8556424860842068,0.0174717961865183,0.0233150477316246,0.0975714702235607,0.0800105242442989,0.0045344860777466,0.0348098650888886,0.4880026376193502,0.0,CCC(=O)c1c(O)cc(O)cc1O,2,1.883911821,2380.000000768967
1026,0.4396371157022496,0.9361492698517916,0.016017735901344,0.2657445190471155,0.3729213191785103,0.0252681807945478,0.0111115327064039,0.0103867997195363,0.3531230807951354,0.3822543884819402,0.038731355634728,1.0,0.5049266387897957,0.357115578467745,0.1645064626618718,0.9493332740256962,0.0,0.6160615096109698,0.0145327849715342,0.0,0.7126402821114912,0.0149541498338411,0.0116439805639747,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347456013202569,0.4882579967420561,0.0,CC(C)(C)c1ccc(O)c(O)c1,2,2.307399376,819.0000004034274
1027,0.4399793334399242,0.7033551402354553,0.011662938696332,0.2889349122108984,0.3126549543831511,0.0243535917590549,0.0059364060464739,0.0247526921573888,0.3524240461507875,0.2860391559717746,0.0484803835295788,1.0,0.4745543817229789,0.3619092623485658,0.0914804032066037,0.9728170679830228,0.0,0.4966413501927899,0.0105817065067078,0.0289035036829259,0.8532392579311073,0.0,0.0120960225111798,0.0185526636043133,,0.0,0.0347571232614436,0.4882129082622144,0.0,CCCCOCC(C)O,2,1.5897623930000002,3400.000003070913
1028,0.5956550407241987,0.9412278774596116,0.0387854074704566,0.0315737969742822,0.4381442198108174,0.0208265225705754,0.1359387047188638,0.0260047489667263,0.3468077750200888,0.4154332788857703,0.0073150520623366,1.0,0.7885064944423756,0.3572659852320752,0.2633242203231884,0.8451344623742091,0.0099489743934044,0.5442650967033651,0.0483432409619079,0.024338748829441,0.8550215097885899,0.0215575211728791,0.0506884631150802,0.0776942151755383,0.0456588129002588,0.0204055657701851,0.1745520800252869,0.4879906204875757,0.2801482704708704,CNS(=O)(=O)c1ccccc1-c1nnc(N)s1,2,1.954787448,3000.000001795233
1029,0.5748931427587338,0.7444143005034609,0.010206061085928,0.0946488628276702,0.4693853255546921,0.0,0.1390861038836324,0.0101390340728975,0.6253233376627961,0.3658316394262354,0.0128984185893007,1.0,0.6583267817980005,0.3574128343599115,0.3747360192985835,0.8345274864254822,0.0,0.5593674922364034,0.0477218440760761,0.0,0.7169595028955801,0.0714771454580344,0.041286403902241,0.1470400349983947,0.0651384274614146,0.0830082013379218,0.1753684473180796,0.5353768195083662,0.129762535937956,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,3,1.523096491,9970.000007517603
1030,0.5815883092944298,0.7463051538900275,0.0337021714602426,0.3052041824969986,0.4975893314723035,0.024042987249096,0.0110513171272409,0.0160491858514079,0.3472778273463889,0.4283239009073894,0.0576803150518898,1.0,0.6089987490459782,0.3571854132741253,0.202657393443924,0.9498316496914516,0.0048868076169572,0.5244416011373179,0.030577755428243,0.1839568714660399,0.9952015118855057,0.0182573660289723,0.0374895324074437,0.2055922805052611,0.0491289163391381,0.0106436637087767,0.0349598520801616,0.4852871560070444,0.158550303836795,CCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.515057451,99.99999991627261
1031,0.4422538273797902,0.7543739239873244,0.0147667214315406,0.2916594386548767,0.3575809971143406,0.0244962839219488,0.0660853877148813,0.0112589689847476,0.3473425426119896,0.4274917677083932,9.134120781371808e-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,2,2.489372277,618.9999993329544
1032,0.5752225910388409,0.743865511726255,0.0163502840515449,0.2980361445263671,0.4368353136676365,0.0109284999221816,0.0660273173497733,0.0375348152282417,0.3529461617338794,0.4036909572282864,0.0095658209163945,1.0,0.6458172670426007,0.3573878600631842,0.1968085971229078,0.9506047886288002,0.0,0.4120958873142327,0.0148345036906664,0.0506045201291112,0.8557393941034771,0.039042879018653,0.03300647108242,0.1047513515495078,0.0406773778846502,0.0134553354363232,0.2040017850072438,0.4880123879701485,0.2241487009744431,CN(C)CCCNc1nc2cc(Cl)ccc2o1,2,2.404376954,1000.0000008190052
1033,0.4422700414289366,0.7079068814611118,0.0104119242265286,0.2783179349373466,0.4179990307870833,0.0235816948864559,0.0075644402303877,0.0127756549743119,0.3490940831226843,0.3895939759338959,0.0978045206639859,1.0,0.4455320945244301,0.360550773445409,0.103669916082806,0.9662031329946849,0.0,0.4102679575687031,0.0094466694204486,0.0280895348853616,0.8565177834607545,0.0,0.0123434967893648,0.0889099048118662,0.0086357123918685,0.0,0.0348392870709712,0.4879543090340683,0.0,CCCC(=O)OCCC(C)CCCC(C)C,3,1.483589199,7499.999993737062
1034,0.4394214551680453,0.5067453982125402,0.008008867950672,0.3036879161675085,0.2654883583347613,0.0126340903972739,0.0065186780448827,0.0119034857091006,0.3524258177424204,0.2279147849808639,0.0482058353433089,1.0,0.4346989114008482,0.3613924890766458,0.0815295998548637,0.970309987734682,0.0,0.6976105250872393,0.0072663924857671,0.0289035036829259,0.7110137182224627,0.0,0.0056505834416551,,,0.0,0.0347352961770508,0.4883123058303493,0.0,CCCCCCO,2,1.363930878,4419.999999433926
1035,0.5736001133776176,0.93497439007647,0.0164255032759951,0.269586257257704,0.4732011492961334,0.0243535917590549,0.0110474076859828,0.0302891070363233,0.3532107827774644,0.3396475252156811,0.0945514674186165,1.0,0.5007634289125196,0.3571982151724751,0.1405289745217875,0.949771311826337,0.0060587090966886,0.3833296588527307,0.0149027495914225,0.0528631719455289,0.8536012285209869,0.0188198835219952,0.0190534359276488,0.1851537555092002,0.0391923478606474,0.0217539019827372,0.0347572498388024,0.4882128368052428,0.0577227037245227,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,2,2.362451182,1264.9999994741895
1036,0.5813350003510409,0.7719453130178585,0.0201745877788554,0.3002990777613345,0.430081157108343,0.0109533449808638,0.0107441391481294,0.0048444737368375,0.3491315915515044,0.4860003727782398,0.0379892600421372,1.0,0.6202473878658852,0.3573534551618609,0.2272867886340183,0.950801350619601,0.0,0.0539383415417363,0.0183042689606867,0.0760956356392165,0.9954822005333404,0.03264006364657,0.0264017577755306,0.1526194937613612,0.0479013483916122,0.0226912654040957,0.0349014502967995,0.4858831245972331,0.1699193080316403,O=[n+]1c2c(n([O-])c3ccccc31)CCCC2,2,2.2026763430000003,1356.0000004983951
1037,0.4395932724692872,0.7517231675112399,0.016017735901344,0.3113275112892675,0.3575600228762116,0.0252681807945478,0.0109699374566377,0.0103867997195363,0.3526364193149037,0.3609169561338276,0.0292568759261472,1.0,0.5166354281350026,0.3572154203870868,0.1736025978597336,0.9498011473669118,0.0,0.6230749083514004,0.0145327849715342,0.024338748829441,0.7124284367405596,0.0161929921688284,0.0117187840976081,0.0971525641628215,0.0345428495674741,0.0052359735152472,0.0347446641094459,0.4882608159879827,0.0,CCCc1c(O)cccc1O,1,2.529,450.18879132187936
1038,0.4406035771543668,0.937861207389299,0.0109622122369801,0.0157057100401628,0.3863509860374865,0.0341039619379535,0.1437065784012103,0.025747594447333,0.3513662025583433,0.3820669880845162,0.0081126287146047,0.9006599844709535,0.7625734103929558,0.3607337285870905,0.2384847342381671,0.8234995597416007,0.0056513233957859,0.3904908561325264,0.0431709200624988,0.1110335256037921,0.8537373029339587,0.0063445084526332,0.0454492589871742,0.0213118718430335,,0.0148095695149779,0.1749165790166785,0.488175900109699,0.0,COP(=S)(OC)SC1CSC=CO1,1,3.412168119,100.00000005806548
1039,0.4422944917759406,0.7069593008705728,0.0140659949721886,0.3427031393472083,0.3491861812274848,0.0353011962482369,0.0082436094798724,0.019454453114988,0.3417626981881816,0.3925997711271211,0.0103079165089854,1.0,0.5466992388745544,0.3596983653139364,0.1615140608122797,0.9620086871721426,0.0,0.3786645440752276,0.0127619834413893,0.0302896683678868,0.8565328716023262,0.0,0.0185657730762693,0.016186836843405,,0.0,0.0348412703117005,0.487939606089379,0.0,C=CCO/C=C/COC(C)=O,2,1.655,3456.433448409181
1040,0.5766560779865351,0.755509768958654,0.0407925730913121,0.2807948458867858,0.5281908229159524,0.047020697610018,0.0112973038455067,0.0687690042124744,0.3491229535027769,0.4596366870259842,0.0190403006249754,1.0,0.6408671835595988,0.3568686681308047,0.1901034635872568,0.9483044171369728,0.0,0.376301796961595,0.0370108295468831,0.1646291826758684,0.8565758046216627,0.0478061570484264,0.0597408671619293,0.1993494485220452,0.098909949662919,0.0272069164664797,0.0348441801757042,0.4879279165263022,0.2327567428924777,COc1cc2nc(N3CCN(C(=O)OCC4CC4)CC3)nc(N)c2cc1OC,2,2.527506616,1149.999999165548
1041,0.5884533571862207,0.941405541541986,0.0594627763811635,0.0320184372864952,0.5451442828672008,0.0760432108131976,0.135958159662298,0.0379060917071796,0.3449565918434964,0.4592839403260237,0.0073150520623366,1.0,0.7251594950522839,0.3559554027644374,0.3018555529098428,0.8460962285207073,0.0306953473470541,0.5384181271882338,0.059970187317038,0.0958043427443687,0.8558624812134327,0.0441622351045561,0.0678100472201978,0.3140719814781439,0.1584330961220531,0.020553429088173,0.1745610822477939,0.4878236837894439,0.0835496812119402,O=C1/C(=N/Nc2ccc(S(=O)(=O)O)c3ccccc23)C=C(S(=O)(=O)O)c2ccccc21,3,1.661313765,9999.999992165052
1042,0.4403902609805965,0.9378654889542573,0.00730814149132,0.0157043993385572,0.4660726336800657,0.0223844605761725,0.1437068054906733,0.0192356453485192,0.3516284239295528,0.3755376460051792,0.0449694216937821,0.8965878305864591,0.7127296208931022,0.3572414188734046,0.2388284314544593,0.8234990175151259,0.0056513233957859,0.5302455565825985,0.0398556060415581,0.0663565552836516,0.8535572772445884,0.0263538621133865,0.0458122598816074,0.133976547423146,0.0479013483916122,0.024474168643871,0.2040017948334978,0.4882729994455174,0.0,CCOP(=S)(OCC)SC1CCSc2ccc(Cl)cc21,1,3.76758341,62.99999999981496
1043,0.4422694044610369,0.7078127092388229,0.0104119242265286,0.2922423364496608,0.2677615743295912,0.0235816948864559,0.0660243046548504,0.0187196624934976,0.3490301966068271,0.4142888208555134,0.0103079165089854,1.0,0.6583267817980005,0.3637352545072462,0.1798384083770821,0.9811227921891902,0.0,0.4111855995998005,0.0094466694204486,0.0,0.8565169948974473,0.0,0.0175759257676308,0.0182557251738753,,0.0,0.2040017801996878,0.4879544447087715,0.0,CCOC(=O)CCl,1,2.800515129,194.0000002046045
1044,0.5763795615705953,0.9391396139277206,0.0854015320968348,0.0304729833736437,0.5416009982739222,0.1279310617224827,0.1358127338189888,0.0893783232476118,0.3489344193541789,0.5349842589032996,0.0363019469481683,0.5264232536994659,0.7445440977092127,0.3601554430195491,0.180589339449107,0.8693246520699985,0.052092698370262,0.1228445219387714,0.0845315278102045,0.0271096853185327,0.9948898059913712,0.0514628331553362,0.1085711177580556,0.0819570858674868,0.086051131112037,0.0238549685437267,0.1650984336691706,0.4879538925929303,0.1629205761983383,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,3,1.421515534,18501.000012772052
1045,0.9960894005781602,0.7121299473384938,0.0098655951226271,0.2921245263482692,0.3852678249267864,0.0217247049922487,0.0660258690228721,0.0182121870575566,0.3529472848651055,0.4002633230986079,0.0192299989740451,1.0,0.736467948919455,0.3583547326343062,0.2290980074176161,0.9556089475795372,0.006377803882421,0.5494979671839763,0.0089509886675885,0.0557414047738224,0.9956180903348416,0.0125062767852494,0.0303118685726911,0.0843463610442888,0.009937452469845,0.0046831970833925,0.2040017837558094,0.4132241787202798,0.1914225314151004,FC(F)CNCc1ccc(Cl)nc1,2,1.875688072,2751.0000029906737
1046,0.4422725117162838,0.711200108547148,0.0104119242265286,0.2808916563444915,0.3557782774953665,0.0235816948864559,0.0069328756600844,0.0122672651412479,0.3491407114998998,0.4042236345478882,0.0761617270627306,1.0,0.4885847442194082,0.3610836463026051,0.1268238219964547,0.9687126804575508,0.0,0.4123870108668502,0.0094466694204486,0.0,0.8565476310568265,0.0125062767852494,0.0123297843287126,0.0541190529942327,0.0072535438822354,0.0143049456707405,0.0348393075561312,0.4879543423835056,0.0,CCCCCCC1CC(=O)O1,3,1.494780529,5000.000000039456
1047,0.4422719956523895,0.7519500513482353,0.0227755893822126,0.2185788875346843,0.4652640247805324,0.0371303743192227,0.4200767247751151,0.0164210811358595,0.3473207234609045,0.4053829671865225,0.0182982050323845,1.0,0.6286337819742953,0.3571313907864369,0.3113491646162393,0.8652752125598996,0.0117990747112911,0.5812478497986886,0.0206641403710421,0.0,0.8556562984719006,0.0232857970840848,0.0289056257833413,0.2166813691582169,0.111197603139037,0.0115157840980762,0.9999650950281428,0.4879408579653158,0.0,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,2,2.652392283,1100.0000000991117
1048,0.1411047032515187,0.7300242874451452,0.0,0.2773883236783193,0.4492314381730491,0.0,0.0114029109526214,6.257541731269304e-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)CCC1,3,1.377215457,10000.999997174025
1049,0.581833820916007,0.757222047258395,0.0569330350957065,0.323844660768797,0.4248485653598969,0.0614919617680649,0.010937881250171,0.0263748841114323,0.3468508420700092,0.5088069499336314,9.134120781371808e-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,2,2.423657296,860.0000008104939
1050,0.574348141090488,0.728830905135939,0.002565371444407,0.3181550739342831,0.4564173673649314,0.0,0.0110455834295331,0.0324965859004493,0.3530545355426059,0.3062155822867971,0.0097486974477096,1.0,0.4758431765765817,0.3572730870677476,0.1757173430334193,0.9501837078402712,0.0,0.4790665961685457,0.0023275444047341,0.1107760917652382,0.7128599519673642,0.0115247779118753,0.0140932247228438,0.1258384342488949,0.0048356959214902,0.0139625960406593,0.0175277618601433,0.5355085103357898,0.1396204138604793,CN(C)CCN(Cc1ccccc1)c1ccccc1,1,2.928356586,300.000000301564
1051,0.5763633956874623,0.5204922747794409,0.0129020764464854,0.3034017648009964,0.312211514660581,0.0128832962891735,0.0066944221124723,0.0116087563579285,0.3523549647135552,0.2687633536250631,0.0576803150518898,1.0,0.5160739907968787,0.3612443993708602,0.1029685143662195,0.9696446552713373,0.0,0.644138625887337,0.0117059679244266,0.027187367914746,0.727484839288317,0.0,0.0118177847859473,,,0.0,0.0347619068404576,0.4877002282116451,0.128647254355788,CCCCCCC=NO,2,2.092156307,1045.0000007991305
1052,0.5958553179172108,0.7574317258117755,0.0268849343811239,0.3351121328262733,0.4576822877010748,0.0235816948864559,0.0109798876849098,0.0226626006879328,0.3253608535983835,0.44102930994757,0.0205244918101572,1.0,0.6312425093101455,0.3572076445271723,0.2403677933268513,0.9498976322823934,0.0059250464290919,0.4144935555127818,0.0243925216860329,0.0,0.8565257003717407,0.0425086908439481,0.0323785404550535,0.1545302521851042,0.056942298091203,0.0154707337644405,0.0348393246649433,0.4879540606045914,0.1992400588346966,CCOC(=O)c1cnn(-c2cccc(C)c2)c1C#N,2,2.7080416830000003,500.00000008831495
1053,0.5740638206318815,0.7501826296040237,0.0147983926839406,0.2968729885906566,0.4040472948008793,0.0237243870493498,0.0660272763630207,0.0120055346543455,0.3488990447244005,0.3955762070396094,9.134120781371808e-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,2,2.601257476,519.9999998661449
1054,0.5911629930780753,0.7268322271198894,0.0299926760228824,0.3058722351555621,0.3513687724705467,0.0118621935246749,0.0062826120700968,0.0178387699352134,0.3418236853135492,0.4123599694160263,0.038731355634728,1.0,0.6440923091480238,0.3615845568375429,0.1309515388126043,0.9712857674276808,0.0059863973747327,0.5818870106557813,0.0272121549541135,0.0286317194552897,0.858616254846955,0.0,0.0301861901297319,0.0156008683182751,,0.0,0.0349011698072298,0.4858763922149938,0.3224919911834241,CCCCCN(N=O)C(N)=O,2,2.453725028,559.9999994508852
1055,0.4426619067900748,0.7083768554152199,0.0368415843544013,0.3216371836427062,0.3937831783742761,0.0724315705674597,0.0085818697613355,0.0491705551148871,0.3472569022695899,0.435020237305921,9.134120781371808e-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,2,1.858,2831.450316274043
1056,0.9965231656949104,0.9361512333312296,0.011662938696332,0.275393989906116,0.4562829843201583,0.056940649247428,0.0660273652163448,0.0052246875684245,0.3530994470615375,0.4652535947802934,0.009205005846731,1.0,0.7147265955670349,0.3572587855419727,0.3024178873690737,0.9499307639220352,0.0116527067245972,0.4141142696058805,0.0105817065067078,0.0265388823119662,0.996617191964233,0.0257084389873096,0.0354544970196518,0.1638784319946681,0.0491289163391381,0.0112819549522427,0.2040017862235332,0.4131884860445288,0.0,Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,2.062434562,2500.0000016959807
1057,0.5749348626155715,0.7458641230998097,0.0289198123478295,0.2562892566963805,0.3880688924490996,0.0379022711918217,0.1355730260676066,0.0392840386606133,0.3528062504666597,0.3499171786729088,0.0477281652482519,1.0,0.657557471168789,0.3604188832687195,0.1561426289501434,0.8507624192626965,0.0181761272900659,0.515271721622919,0.0401752842082577,0.0258894014028364,0.7166587431174269,0.0182534351379825,0.0295494946732515,,0.1206974001869901,0.0054076901935295,0.1744982658474067,0.4882058635149509,0.0949009321345053,CC1N=C(S)C(C(O)O)C(O)C1C,3,1.409254536,8000.000007620936
1058,0.5957394149216892,0.9361834063484528,0.0238088639917654,0.1191740849860455,0.4454967472500962,0.0,0.1356642044394371,0.0277040499915701,0.3490479009219839,0.4480388036473142,0.06677327590623,1.0,0.635420074688229,0.3596164950381473,0.167171308499839,0.8490503903378704,0.0,0.520875900534579,0.0306891040031608,0.0508766358350572,0.8556892859731086,0.0142330332716634,0.0397135670262698,0.0210798956867775,0.0311069871115477,0.0024334605870882,0.1745026085272006,0.4880197354216408,0.287348620410998,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/C(C)C,3,1.428759858,9999.999992901614
1059,0.581575935402977,0.7400291290737504,0.020732793602407,0.1184229389158861,0.4739599915166946,0.0239002950862021,0.1356454648153484,0.0108549505549534,0.3473316217052908,0.4282739244699525,0.0270061070720892,1.0,0.6999112630360383,0.3574325838954147,0.261475820076423,0.849322696599924,0.0048868076169572,0.4117898005391521,0.0278982058511879,0.0744943156421498,0.9952013103377348,0.023850946298045,0.0374891125726296,0.1890536219246884,0.0427692057931648,0.0112819549522427,0.2040017888869738,0.4852873686291896,0.0600542866290254,CCCSc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1Cl,2,2.457199742,1130.0000004549713
1060,0.5769655350831744,0.5094703587036159,0.0130723094281359,0.3215296279768754,0.2654883583347613,0.011719501361781,0.0051995093940373,0.0134201716986649,0.3252538853667625,0.3096697453956338,0.0197823962175663,1.0,0.5811395614472971,0.3622853115155232,0.1366835041471545,0.97554684495775,0.0,0.4939401951776428,0.0118604191735062,0.0289035036829259,0.8532390737461353,0.0,0.0119917300313616,,,0.0,0.0347525392305218,0.4882404241474738,0.151945344251301,CCOCCC#N,2,1.4910682709999998,3199.9999988186373
1061,0.5741376124783797,0.9379812001867388,0.0092915536728755,0.245590878944579,0.4630787567969778,0.0126340903972739,0.0114346792679181,0.0300259220425637,0.3545115118578812,0.3345846971186528,0.0738437686300031,1.0,0.491265019700595,0.3568929112790465,0.1671470666606193,0.9482896948044354,0.0,0.535698430762909,0.0084301646881341,0.0501208538930757,0.7123105175925164,0.0548624779768068,0.0130937367073248,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347354123914668,0.4883121153719061,0.0712145791111747,CN1CCC23CCCCC2C1Cc1ccc(O)cc13,1,3.234478475,150.00000012315522
1062,0.4395823085442536,0.7042495521612465,0.016017735901344,0.278803129232156,0.2924617834393019,0.0252681807945478,0.00704021955895,0.0237443960008886,0.3524258177424204,0.2418660725917918,0.0292568759261472,1.0,0.4834678753255075,0.3608885357406803,0.0910319000786499,0.9678305489131774,0.0,0.6959477333373336,0.0145327849715342,0.0578070073658518,0.7111668540874282,0.0,0.0112888178719993,0.0365114503477506,,0.0,0.034744501343548,0.4882608549198948,0.0,CC(CCO)CCO,3,1.2123111009999998,7248.000005042258
1063,0.5753267750020121,0.7069455370200157,0.0197430669649042,0.119203781127075,0.204328640270571,0.0,0.1356641145888496,0.0116103407673599,0.3472448454013676,0.2953833553313564,9.134120781371808e-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,2,2.051880562,799.9999990879793
1064,0.573405853423844,0.7399168867607434,0.0242562204319167,0.3385561289540322,0.340247671519961,0.011719501361781,0.0107036160274049,0.0072497633910528,0.3526571585460321,0.3601424401021967,9.134120781371808e-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,1,2.477655926,459.99999990414324
1065,0.5747361310457693,0.7608971060808482,0.0165521882855955,0.3010684519834914,0.4071242408801288,0.0,0.0117153311699217,0.0051008047451051,0.354820282583112,0.3453642045972496,0.0379892600421372,1.0,0.5049650571239144,0.3566104004972064,0.1963771926343359,0.9469825110438772,0.0,0.5627832976898881,0.0150176900558538,0.0974881333274297,0.6126799640693942,0.0569761852590739,0.0128175537853852,0.1844069929964872,0.0746524587900865,0.0363124895856699,0.0175692929437865,0.5354173646520423,0.1723333211950115,Nc1ccc2c3c([nH]c2c1)CCCC3,1,2.807716937,290.0000002540005
1066,0.5741045027783456,0.935645377857123,0.02182149290366,0.2576401273978578,0.3582530232475697,0.0118621935246749,0.0077483079845257,0.0117585555306591,0.3473377507897409,0.3916838012548914,0.065853480106604,1.0,0.5539551042093449,0.3608635962896772,0.1196432256528296,0.967848802665386,0.0,0.5830318562553176,0.0197984949982938,0.0242314524902392,0.855644173994677,0.0177511546335209,0.0177700114079857,0.0191759702074831,,0.0328416533618636,0.0348052353804517,0.4880204084694324,0.2076931597200769,CCC1(NC(N)=O)CCCC1,2,2.216038048,949.9999991821905
1067,0.442796142560135,0.937419595076986,0.0264296601278726,0.0312690399193434,0.465869615291918,0.0467002825827683,0.1357456602254942,0.016634726728083,0.3494387257133813,0.5309682880971311,0.1429506324291177,0.8055056171126745,0.5127596318723286,0.3609208608734817,0.1077814849251075,0.8696080826920504,0.007764696462892,0.5765705787500293,0.0275030980047053,0.0,0.854163814616719,0.0,0.03015560030356,,,0.0,0.1650846298899838,0.4881066745668515,0.0,CCCCCCCCCCCCCCCCOP(=O)(O)O,2,2.20740006,1999.9999991040202
1068,0.5788509710199305,0.94142757323487,0.1273184346483501,0.0320192726506628,0.6719688905204636,0.1147173788776183,0.1359587298440303,0.1303430414881694,0.3449566427629502,0.4610739154690385,0.0145387629168595,1.0,0.7151287964141516,0.356842602006885,0.230458803314784,0.8461013239668987,0.0298045866342459,0.5103351147331039,0.1215351735780606,0.2140506114186351,0.8553560796136257,0.0594150811985031,0.1550246571907581,0.0,0.1972724565194569,0.0293014642453304,0.1745611153767569,0.4878236837962075,0.2472750005068485,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,3,2.263399331,5000.000003845343
1069,0.5735993023275128,0.7455806218750002,0.0164255032759951,0.2758228851491019,0.4735913981893692,0.0243535917590549,0.0110441698482817,0.0307974968693874,0.3529464037504382,0.3395651113993365,0.0945514674186165,1.0,0.5007634289125196,0.3571929511859602,0.1405289745217875,0.9497457297476218,0.0060587090966886,0.3833296799458758,0.0149027495914225,0.0550633054280542,0.8536012012789556,0.0145902112202397,0.0190500240690124,0.2025763534129276,0.0450107304231596,0.0282603357094624,0.0347572497961328,0.4882128368070969,0.0576612307233936,CC(C)NCC(O)COc1ccccc1C1CCCCC1,2,2.197369979,1849.9999996945908
1070,0.5740561671951456,0.7648766961658109,0.0301154021259328,0.2184539164224618,0.4952269662723256,0.0597974801701858,0.420112649357921,0.0433744495350977,0.3468476543344502,0.4304848746696048,0.0397479994135888,1.0,0.7093227180840783,0.3574366062956997,0.2656687180388465,0.8652749399457401,0.0119837555257806,0.385886826886314,0.0273235035290314,0.0745400680076746,0.8558905966083179,0.0170854433834619,0.0549937220194178,0.1178016095420207,0.1183296836113093,0.0039269801364354,0.9999738169946611,0.4879056078648989,0.055805268098106,CCN(C(C)=O)c1c(I)cc(I)c(OCCOC(C)C(=O)O)c1I,2,2.6239099230000003,1600.0000017446373
1071,0.4397626141481139,0.937930911345348,0.00365407074566,0.0145733743061072,0.4443058029110611,0.0111922302880862,0.1437325503572201,0.0129703562241715,0.3514408728711509,0.3158480273347688,0.0663882170915945,0.920963944305752,0.57325882093506,0.3571374988128923,0.1764532609053371,0.8231146038964002,0.0054260711863822,0.5215119872143947,0.0274528115515166,0.0772769142499285,0.8531461133734136,0.0088432731222457,0.0263861477373839,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.1749161052716936,0.4882764037812563,0.0,CCOP(=S)(CC)Sc1ccc(C(C)(C)C)cc1,1,3.331427297,140.99999984440237
1072,0.5747250744406058,0.7438235970408733,0.0103050337496783,0.2980377586123967,0.3614837019612164,0.0109284999221816,0.0660272132074165,0.0051008047451051,0.3544958691563604,0.3895930533037068,0.0103079165089854,1.0,0.6871503202913599,0.357387797975693,0.2927316593753938,0.9506047162666376,0.0,0.3912677620349274,0.0093496884035846,0.0522624690417084,0.8557361876197207,0.0383171819804594,0.0192937407593704,0.0832281087273516,0.0406773778846502,0.0159389757477982,0.2040017826649641,0.4880125995286056,0.1148332675020716,Cc1nc2cc(Cl)ccc2o1,2,2.224261058,999.9999995894458
1073,0.5959493827588627,0.7524359772969609,0.021481026940359,0.3320097235036791,0.5390940044292549,0.0,0.0114257092937264,0.0414517358302034,0.3489881004673073,0.461767978758171,0.0409576424125007,1.0,0.5528777092730363,0.3570143662866711,0.1835065722103889,0.9489955969868716,0.0,0.4717023756785025,0.0194895925001346,0.243798095216594,0.8557098345219445,0.0323262620440391,0.0407510527593918,0.2785921562343786,0.095010249738258,0.0145254234610793,0.0348056256602108,0.4880186028894031,0.2187677559341333,CCN(CC)c1ccc(-c2nc(=O)n(C)nc2-c2ccc(N(CC)CC)cc2)cc1,2,2.795126766,649.9999993442154
1074,0.4440543901389049,0.9375354208949176,0.0489558383974346,0.2638102515690638,0.5821102747835729,0.1177657822693858,0.0116508494476518,0.0512910648771007,0.3467673001366581,0.5488697173800315,0.0489479309358998,1.0,0.562742008910452,0.3568695560727729,0.2091091512963808,0.9481790903006868,0.0294443888715497,0.4177918475801491,0.0444173057236759,0.0724512249752118,0.8583436697347968,0.0176865462444915,0.0630098117627754,0.2587900976250491,0.0825082670943727,0.012091962873991,0.0349293870464319,0.4877630742405546,0.0,C=C(C)C(=O)OCCOC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)OCCOC(=O)C(=C)C)cc2)cc1,2,2.188779879,3499.9999969972614
1075,0.4423341904423459,0.7521012564515288,0.0344385280785447,0.3009054094330966,0.4618058250550791,0.0614839660782777,0.0109520124903625,0.0282619914276474,0.3491177252278896,0.4391291149212274,0.0671547947604707,1.0,0.5395884451871734,0.3572264726105661,0.1632085312893313,0.9497955381783608,0.0230456942667448,0.4146160101884708,0.03124584687775,0.0,0.8565252550687872,0.0174717961865183,0.030017062191748,0.1185082510997948,0.0737783374074686,0.0045344860777466,0.0348449814772664,0.4879262880256398,0.0,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,2,2.100130649,2242.0000014851357
1076,0.5761083417315935,0.9363820555875138,0.0249609057978186,0.1159663822658243,0.4350492852755503,0.0238309007783555,0.1357760998212703,0.0337748245443435,0.3489922693675527,0.481881664323629,0.056877546787736,1.0,0.7050128407278646,0.3612105267934696,0.1867832706143811,0.8479607554294045,0.006048062309157,0.5308912371524732,0.0408218243206838,0.0572634389105794,0.8568400695328268,0.0383639224557513,0.0451266655881623,,0.0252452654658065,0.1181226582057636,0.1745148576468179,0.4876758123238929,0.2144072316012779,CNC(=O)ON=C1SC(=NC(C)C)SC1(C)C,0,4.490572352,8.900000006439438
1077,0.5736089900579022,0.7659828335987107,0.0447079316692729,0.2848559089008245,0.5258764172693198,0.0725742627303536,0.066027576374929,0.0407048569881164,0.3472088568761736,0.4403563024669014,0.0471790688757121,1.0,0.6529461333591381,0.3568733506411942,0.251019309676061,0.9480166500060928,0.0354761102243554,0.4164908731045534,0.0405632082757134,0.0781518704445448,0.8566877743937107,0.0371520933659733,0.0484343698478735,0.2308234162712691,0.2431916389678211,0.0154427642345117,0.204001789511203,0.48786360717474,0.0451807848905784,CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,0,4.275366207,21.420000000901858
1078,0.4541041547164874,0.727210704463785,0.0208238484530572,0.2899254754317433,0.3668589356778701,0.0479091249238263,0.0067281103808775,0.012131138249959,0.3488637196884473,0.4359025215540534,0.0409576424125007,1.0,0.5531765686800466,0.3612428557193486,0.1431190509625305,0.969363266033858,0.0118500928581839,0.5383681712769804,0.0188933388408972,0.0,0.8676762930243354,0.0,0.0244604684354976,,0.0349164124699611,0.0,0.0356059485795261,0.4829823866799981,0.0,CC(C)C(=O)OOC(=O)C(C)C,2,1.801547588,2750.9999990416572
1079,0.5882338998270769,0.7464724498115436,0.0392644351630079,0.2821258203342946,0.5378995839507116,0.0599401723330797,0.0109715824343453,0.0716252098522706,0.3472277907685555,0.4268473392489126,0.0939005767023859,1.0,0.5987243094379544,0.3572466410346029,0.1730109499973328,0.9500473385537423,0.0239161789158849,0.4114419365836355,0.0356243601946803,0.0572634389105794,0.8566583073319444,0.0209347196728729,0.0515505778472117,0.2772025811893935,0.0889407804949313,0.0158670397293164,0.0348633643524544,0.4878636102374233,0.1372822330765554,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,2,1.921692717,4999.999997658024
1080,0.4428356797544959,0.7685125689840483,0.0423405055523664,0.2825184659986612,0.5346995482567497,0.0580727851280932,0.0120808837971914,0.0179377671254238,0.3488593592749919,0.4613642813260282,0.0190403006249754,1.0,0.5661172897800667,0.3565200912755148,0.2726479879355502,0.9462098017934478,0.0284783723868508,0.3696761072807317,0.0384152583466532,0.0,0.8568601385137654,0.0493481475151012,0.0439078788182817,0.3251605211403889,0.2887777645198696,0.01807512301282,0.0348750766468359,0.4878787680110078,0.0,CCOC(=O)C(c1coc2ccccc2c1=O)c1c(O)oc2ccccc2c1=O,1,3.293,199.84258856061433
1081,0.9965222109453328,0.9361355368172438,0.0147667214315406,0.2761285787152265,0.2713724998723041,0.0570833414103219,0.0037754234399156,0.0175024967601986,0.3472372716914613,0.56700367471709,0.009205005846731,1.0,0.7425946252695479,0.3638073860949934,0.2810487191443766,0.9813108344522322,0.0120555513556276,0.6032552823440083,0.013397747885275,0.0,0.996615792880931,0.0,0.0275574343173061,,,0.0,0.0608762752266046,0.4131887143822119,0.0,O=C(O)C(F)(F)F,1,2.755958659,199.9999999089514
1082,0.4414131156848639,0.9579141503962916,0.0147667214315406,0.2378002618581358,0.4879301783496206,0.0244962839219488,0.009746146011027,0.0167329018434002,0.3491050252189087,0.2957127302229949,0.1242762211982258,1.0,0.4497614344806672,0.3588684516068436,0.1371214646665079,0.9579591231470234,0.0055595223406923,0.520276602854663,0.013397747885275,0.0561790697707233,0.8556377436685516,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0906678572055216,0.0348063299284179,0.488012608492796,0.0,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,2,2.0064289580000003,3000.0000003461832
1083,0.5735992555059128,0.7481086491581587,0.0151744888061917,0.278908525749582,0.48315938892811,0.0235816948864559,0.0112272343454441,0.0253111722110911,0.3491759441180765,0.3701800553506294,0.0286976568648714,1.0,0.5290631373245671,0.3572181470212425,0.2030767068999568,0.9498311557196772,0.0,0.381903157131192,0.0137677125051633,0.0550633054280542,0.8556593603469693,0.0309989940161199,0.0194857759096614,0.2316241708388005,0.0724797404081113,0.0175617655350718,0.0348068270001973,0.4880103972895391,0.0572133499250007,CC(Cc1ccccc1)NCC1COc2ccccc2C1=O,2,2.771414022,500.0000004512218
1084,0.5740656651016247,0.9402762888879748,0.0356222411369979,0.260456186743272,0.558740185514235,0.0708877768222617,0.0119931456904623,0.0240740974869918,0.3468283144509826,0.4052088903410905,0.038731355634728,1.0,0.583110057695807,0.3566712323754759,0.2569432428499618,0.94721342280554,0.0289516973737221,0.4424462881874923,0.0323198218422801,0.1152077539331016,0.857125133804909,0.0787340344825589,0.0435658808181554,0.4002087155972363,0.1518124659199789,0.0367718574491313,0.0348710234905447,0.4878634762594954,0.0421176598715468,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1,1,2.947879552,499.99999958500007
1085,0.4431149915568697,0.937863259337554,0.0281319899443773,0.0307407948109842,0.4611866954354253,0.0684527993982385,0.1357305160643735,0.0204712327811161,0.3490930618982728,0.5697051042925274,0.0200569444038362,0.833206731926634,0.6282045203984944,0.3572750604001176,0.2018877946126138,0.8698209382950087,0.0136897428919839,0.4196209230572416,0.0290476104955011,0.0622072743309023,0.8566460821863835,0.0063445084526332,0.0443622440794065,0.0894289432179425,0.0140064392381388,0.0069812980203296,0.1650821915123849,0.4878795802377145,0.0,COP(=O)(OC)O/C(C)=C/C(=O)OCc1ccccc1,1,3.729,56.03749030340369
1086,0.5754956712219201,0.9412043018312436,0.0311803479878857,0.0315777726832844,0.4646139306439172,0.0334606129678493,0.1359127469652037,0.0259289454795671,0.3468828685771946,0.4320516249878555,0.0636027112525461,1.0,0.7204106942095827,0.3574705826385598,0.2140707703099557,0.8463991659369833,0.0159260073335133,0.5546825954742048,0.0312997252204521,0.0219728006738215,0.8550215976169575,0.0173335194416442,0.0439000165939809,0.1285784832823843,0.0215683802248714,0.0282603357094624,0.2040017886274648,0.4879751141326758,0.1248395297361937,O=S(=O)(N/C(O)=N/C1CCCCC1)c1ccc(Cl)cc1,2,2.317529038,1524.999999328459
1087,0.574045765259869,0.9410871847517152,0.0264613313802727,0.1180071129308427,0.5607809216545872,0.0480779788084048,0.1356452639435195,0.0658781631742472,0.3418077820808079,0.4051017383099696,0.1267770561622683,1.0,0.5285071321656858,0.3586464666117408,0.1418021296026827,0.8493943098942828,0.0228671012457831,0.4135625350420951,0.0330956699771914,0.1551565286582482,0.8566071439692119,0.0552567511510506,0.0380474093223023,0.2233674155731563,0.1042965949085231,0.0435118134296321,0.1745017034123903,0.4879103073773988,0.0387204512356726,C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,2,2.345205764,2229.999999523227
1088,0.4426001136363573,0.7087126699882945,0.0208238484530572,0.2908824487407901,0.3943848581578325,0.0471633897729119,0.0660641121355599,0.0373767495696826,0.3488618871827328,0.4335414224143609,9.134120781371808e-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,1,3.530884819,71.00000002700338
1089,0.5815748131514751,0.729584568835532,0.0170787228567469,0.2981342459147316,0.339655642293069,0.012180793724421,0.0660271687889693,0.0050394769050991,0.3473602658162273,0.4226007890823471,9.134120781371808e-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)cc1,2,2.47810366,523.9999994117869
1090,0.4435194527992996,0.7439521940673703,0.0199687246382549,0.1126495539282134,0.3614837019612164,0.0235625903194555,0.1358737372039076,0.0052246875684245,0.3490574484295037,0.4902110702324013,9.134120781371808e-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)ccc2s1,2,2.424352562,632.9999992921648
1091,0.5749872425029892,0.7432162584245541,0.0279261268037767,0.2928820744896921,0.5127963563944764,0.047020697610018,0.0660275132926233,0.0290225219375089,0.3491076853224362,0.4465567821070452,0.0295314241124171,1.0,0.662749665205455,0.3573540672513508,0.2528354825133777,0.9506502761037318,0.0119837555257806,0.3946252107568325,0.0253371886280777,0.0219728006738215,0.8565745353777724,0.0374905603607981,0.045419164884113,0.2276201400002837,0.0864238524562279,0.0144235390613911,0.2040017886324055,0.4879281676320882,0.0997053633516903,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,2,2.498867747,1181.9999990767822
1092,0.44225431309539,0.736754329941622,0.0147667214315406,0.2813697007124551,0.4656002268801118,0.0244962839219488,0.0118327816558719,0.0112589689847476,0.3473516476711111,0.404708633303635,0.0285147803335563,1.0,0.4850929061857836,0.3566190985759994,0.2173022086130476,0.9469763396814262,0.0117990747112911,0.5806879425303979,0.013397747885275,0.0,0.8556561286008696,0.0136396140627531,0.0113756085118136,0.2402777123005133,0.0556857392195269,0.0130272794573251,0.0348385903922874,0.487952903453234,0.0,C/C=C/CC(C(=O)O)c1ccc(-c2ccccc2)cc1,2,2.425,1001.0053425818427
1093,0.4422906882217068,0.7070405598544294,0.0184207921772006,0.2889382164687997,0.2919750110318114,0.0362157852837298,0.0053083377625638,0.0241081754330358,0.3473065618579105,0.3919964391635118,0.0295314241124171,1.0,0.5515058630102694,0.3624458298032585,0.1274045559171363,0.975258001036076,0.0060587090966886,0.4132277125612527,0.0167130619062157,0.0302896683678868,0.8565171527977276,0.0,0.0175356716745693,0.0182557251738753,0.0048356959214902,0.0,0.0348409358245043,0.4879417704430082,0.0,CC(=O)OCC(C)O,3,1.072324129,10001.000010299053
1094,0.9956564614499006,0.9409880120210368,0.0256735089768205,0.0309206307737524,0.4934571033388587,0.0316888750666997,0.1359828643467258,0.0298210389850308,0.3457558996744326,0.4358092426472931,0.0077001108769722,1.0,0.797264982799843,0.3572527803218849,0.2993207852630694,0.8448139978025305,0.0155384053361605,0.5208504455463314,0.0263034069072035,0.0736790200599258,0.9951928010033568,0.0573182144706129,0.051423336772998,0.2004675766923007,0.0603441599765827,0.0229196207957074,0.204001789902478,0.413259544937811,0.1746905755598025,CS(=O)(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1,1,3.1660722480000003,240.00000017064872
1095,0.5753537239118371,0.9412051870793278,0.0387854074704566,0.0315779116103427,0.4758909452116256,0.0208265225705754,0.1359127448457481,0.0186484591162841,0.3469037001064407,0.4279459614961144,0.0073150520623366,1.0,0.7101966155720483,0.3573566276411882,0.2702289744015276,0.8463990814057515,0.0099489743934044,0.5254532040233045,0.0381997449758445,0.024880933399369,0.8550221363134216,0.0340385668127617,0.0453650758378563,0.1643054372144436,0.0377642063739026,0.0152335469831393,0.174549958559334,0.4879905292844022,0.2358121507622803,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,2,2.3207656130000003,1435.000001209951
1096,0.5747394925665372,0.7298654318807412,0.0299412102377323,0.3359204796731817,0.3984511037534651,0.0483271847003044,0.0109052921028771,0.0239092467439402,0.3472827839998456,0.4434598130769704,9.134120781371808e-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)c1ccccc1,2,1.892481954,2500.0000011785287
1097,0.4399789556918507,0.7051137467613424,0.011662938696332,0.2761127925487277,0.3333608586297159,0.0243535917590549,0.007047607568598,0.0252610819904528,0.3524253828718677,0.2853658028572027,0.0394734512273189,1.0,0.4668856631917988,0.360889572207928,0.0918327985214246,0.9678396103032426,0.0,0.4966592604580115,0.0105817065067078,0.0289035036829259,0.8532392917685959,0.0,0.0121734999920014,0.0392661070671372,,0.0,0.034757116258761,0.4882129221521655,0.0,CCC(CC)COCCO,2,1.884003113,1909.999998886609
1098,0.4395908242298372,0.7143202839410485,0.016017735901344,0.1188753622998878,0.4144234112673308,0.0252681807945478,0.1356457157139974,0.0103867997195363,0.3544952102289387,0.3439794986284355,0.0145387629168595,1.0,0.5900977026984663,0.3574551695388986,0.2693595999682514,0.8492519237908401,0.0,0.6148666689423976,0.023620265440635,0.0428331020364347,0.7123641798537426,0.0250125535704988,0.0185325246080458,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745016971055377,0.4882607461240764,0.0,Oc1ccc(Sc2ccc(O)cc2)cc1,2,1.812410267,3362.0000008012294
1099,0.5742295646035183,0.7399530208028756,0.0049367564678635,0.3193093820597705,0.4562772980352185,0.011719501361781,0.0113729339732291,0.032559387698256,0.3530545376732104,0.3339856897544883,0.0095658209163945,1.0,0.4983222725072073,0.3570358069916127,0.1826121269545204,0.9489955646356092,0.0,0.3816171653481663,0.0044790862233077,0.0567212543406513,0.8536010068470571,0.0167050473711174,0.0133588472370972,0.1725389215533387,0.0239506741958061,0.0130272794573251,0.0347526390009269,0.488240292635928,0.0655124734992875,CN(C)CCOc1ccccc1Cc1ccccc1,2,2.261026535,1399.999999044757
1100,0.5958567413338811,0.9378581874494496,0.021120766444308,0.0157237144199481,0.4229699580189138,0.0223844605761725,0.1437061439913629,0.0243238970784138,0.3490367868676128,0.4143896807930314,0.0189796279534125,0.8933672028845419,0.8065202250832839,0.3589596952899644,0.2238243730345318,0.8235012003709165,0.0056513233957859,0.4895616898805667,0.043300228084984,0.0887461566428685,0.8557072367962332,0.0161929921688284,0.051874774239126,0.0456037057445697,0.0048356959214902,0.0036275888621972,0.1749161523576625,0.4879999729040654,0.1643673422211387,COP(=S)(OC)SCn1nc(C)ccc1=O,0,4.5056320880000005,8.749999994193551
1101,0.9967100095528252,0.967004960800551,0.0208238484530572,0.2429524400205248,0.4528076213875255,0.112337504749658,0.0063350516340833,0.0434497229408656,0.3488877423168079,0.568558449656984,0.0467421096113909,1.0,0.7474258188304983,0.3615352186911059,0.2138837647213378,0.970709627019264,0.042601735942828,0.4157226735394106,0.0188933388408972,0.0,0.9965734768515586,0.0,0.0582454905847876,0.0149057371868254,0.0036267719411177,0.0,0.0608891398321202,0.4131174475431415,0.0,CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC,3,1.596469537,7500.000004319666
1102,0.995656191103427,0.7470841431896645,0.0103010748431283,0.2927991063928921,0.4267992270070315,0.0108623524961243,0.066085629613371,6.257541731269304e-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)c1,2,1.968930859,2750.999996955076
1103,0.1346436980994754,0.725912879408718,0.0,0.2648903224510947,0.3250882525952105,0.0,0.0098490212330963,6.257541731269304e-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=CC2C1,2,1.54,3466.4616651830233
1104,0.4414279981253433,0.5017655201571292,0.0104119242265286,0.3434414342763925,0.2013510263114029,0.0235816948864559,0.0036841436610178,0.0202831471652207,0.3417829198370827,0.3585099091210061,9.134120781371808e-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,2,1.50233919,2330.000000546077
1105,0.3450212262480432,0.7514014919336917,0.0,0.2896434674467781,0.3211559023684959,0.0,0.0661327500830996,6.257541731269304e-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,2,2.147156054,1293.0000005453294
1106,0.4401166158798109,0.7111747479632894,0.00730814149132,0.3221178131742285,0.4240817312551833,0.023439002723562,0.0108907179692732,0.0134201716986649,0.6191157721779498,0.3588898309914957,9.134120781371808e-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)cc1,3,1.534999709,6251.000005774751
1107,0.6044460961084315,0.7570597836580311,0.026924523446624,0.3368240143783566,0.4159633531972324,0.0244962839219488,0.0106866366147031,0.0264160477006697,0.3473612467080423,0.4544520595242547,0.0103079165089854,1.0,0.674404516817238,0.3574503878150338,0.2494133214937693,0.9510910129412274,0.0059250464290919,0.5222040459434135,0.0244284405811677,0.0,0.8556598577669664,0.0344430964754214,0.032208817515415,0.0717977459952981,0.0456588129002588,0.0167151403686828,0.0348385861856717,0.4879527737905843,0.2618624354931143,Cc1c(C(=O)O)nnn1-c1ccccc1,2,2.131834582,1499.9999994022542
1108,0.5732460350420914,0.7403648935898428,0.0176092163344484,0.2872866995863852,0.4007163738979538,0.023439002723562,0.0109680300687612,0.0205445578745983,0.3524340108700341,0.3564420331588817,0.0286976568648714,1.0,0.5535942112678396,0.357221669457017,0.1532897580197094,0.949852764654446,0.0,0.3739892711438224,0.0159767245559526,0.0264315859727644,0.8537534736264429,0.0126890169052664,0.018246873074872,0.1122425669590692,0.0380193254137702,0.0052359735152472,0.0347668613696004,0.4881715919239836,0.0759643204374306,COc1ccc(OC)c(CC(C)N)c1,1,3.057621623,170.99999997293713
1109,0.5741483150770799,0.936384467876775,0.0184524634296007,0.2687138687237808,0.4845212766242116,0.0354438884111308,0.0114007751958871,0.0246666554867382,0.3489027426022294,0.3931805268274274,0.0287893285198262,1.0,0.567840480170806,0.3570108086012046,0.2313558615763153,0.9488408702337848,0.0055595223406923,0.3962151879074711,0.0167417970223235,0.079509350596697,0.8558762052054172,0.0350150244819709,0.0255798981904863,0.1889584133371621,0.0794975898013985,0.0147009118470518,0.0348180640796652,0.4879711634423395,0.060505773846051,CN1C(=O)C(C)(C)Oc2cc(C(=O)c3ccccc3)ccc21,2,1.926251285,3500.00000164339
1110,0.5911675618529302,0.9411636501394962,0.0392525584433579,0.0309775849545825,0.4489730375046836,0.0326887160952503,0.1359124355297518,0.0633245232830568,0.3418017399016282,0.4088174676803515,0.0190403006249754,1.0,0.760715009232305,0.3620533276124413,0.1662564437027163,0.8464668412693738,0.0159353717681372,0.5265096847076565,0.0386235879384349,0.1160190120606617,0.8586369888334435,0.0,0.0622200608141636,0.0258710025613917,,0.0,0.204001787408376,0.4858748517740734,0.2618562272407538,CN(C)S(=O)(=O)CCCCNC(=O)N(CCCl)N=O,1,3.100087817,250.00000000999174
1111,0.4422522325040072,0.7082010981726474,0.0147667214315406,0.2851398304520269,0.2680811909648863,0.0244962839219488,0.0069227215429638,0.0112589689847476,0.3473139594224906,0.3937867188217299,0.029998971518738,1.0,0.5193770890361756,0.360972215430376,0.1178059883370762,0.968171665935519,0.0059250464290919,0.5803667161230706,0.013397747885275,0.0280895348853616,0.8556535489048227,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.034838526642593,0.4879530864144752,0.0,CC(C)CC(=O)O,2,1.590036781,2625.000000522384
1112,0.4429444904181621,0.9378610175325768,0.0286822779548288,0.0307393324737231,0.5069784152549878,0.0800296085971256,0.1357305621272018,0.0601717586833977,0.3515907616527084,0.5250987475669149,0.0875879453628142,0.8341422716824429,0.5432362264943409,0.3619094515466841,0.1150172358001551,0.8698209099400148,0.007764696462892,0.4959217617458193,0.0295468831378746,0.0867105110487778,0.8552028932567658,0.0,0.0534107093404015,,,0.0,0.1650821943823119,0.4880238730117487,0.0,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,3,1.881735524,5231.999997139867
1113,0.5770310928373046,0.7619284530757001,0.0368297076347512,0.280978222729508,0.4409316370930961,0.0243535917590549,0.0077761356118649,0.0378053947114096,0.3490862062859378,0.4629236049020331,0.0372370417608103,1.0,0.6972328361261015,0.3598681166142699,0.2131964770055639,0.9633859504169872,0.0,0.4989409858631897,0.033415348143891,0.0,0.8556819866795876,0.0621047336948708,0.0463221169144703,0.109852066129092,0.056942298091203,0.0301864768950199,0.0348088530941016,0.4880039747994387,0.3084583489273855,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,2,1.829268844,3500.000000318797
1114,0.4400426251993059,0.494889799727604,0.00365407074566,0.469304230739961,0.1572283478293697,0.011719501361781,0.0074206179925272,0.0072497633910528,0.3417001880200047,0.3184439596499225,9.134120781371808e-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,2,1.073830528,4899.999996203649
1115,0.5752259285967358,0.7525660375782889,0.0644985055127773,0.1140739496550886,0.5204025513616742,0.0727169548932475,0.1358801162273579,0.0617452443570776,0.3468392368119498,0.4418738800247337,0.0264106974155358,1.0,0.7816800668608589,0.358444317394184,0.2711014037118702,0.8451084562788572,0.0412811437807931,0.5291734086945374,0.0777500404087569,0.0487038047960944,0.8561885910189624,0.0988376951698503,0.0747609034577282,0.1622484246441106,0.175193185190105,0.0980915247921845,0.1745175805970027,0.487863693622527,0.1866020056671561,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,3,1.613242272,10000.000000915352
1116,0.5740442438636821,0.7372194901649561,0.0080405392030721,0.283391967245946,0.4559011767142641,0.0118621935246749,0.0112090003855664,0.0307100056918795,0.3491306076117496,0.3318969723494607,0.0584224106444807,1.0,0.4838417473894746,0.3570432695233771,0.1530879209388913,0.9490260289870552,0.0,0.5278929757611951,0.0072951276018749,0.0788598696875672,0.8556437989776775,0.0157544502136308,0.0131801797500385,0.167748670147707,0.0391923478606474,0.0232531462657987,0.0348050613690162,0.4880210918593173,0.0722374219365225,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,2,2.41309053,1002.0000010838121
1117,0.4399144446018836,0.7076337222546535,0.00365407074566,0.2808377109528077,0.3601283412543262,0.011719501361781,0.0073095999440283,0.0124033920325368,0.6564850535929169,0.2515917057582454,0.0939010434809805,1.0,0.4381044047802315,0.3620139695539107,0.1178610781917557,0.9731590302651691,0.0,0.4948035017273113,0.0033153140209407,0.0,0.8534765543063986,0.0103605389184842,0.0067557360563964,0.0933149577029018,0.0072535438822354,0.025650926838165,0.0347525927526784,0.4882404427194994,0.0,C1CCC(OC2CCCC2)C1,1,2.548,436.7507095280415
1118,0.129241279933981,0.7042558544355652,0.0,0.2783353790628781,0.4578227354800657,0.0,0.0085497246298005,6.257541731269304e-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,3,1.600854175,7033.0000038918
1119,0.5911676161619008,0.9411694217348724,0.0392525584433579,0.0309760022834293,0.4592457674675649,0.0326887160952503,0.1359124380541305,0.0623077436169287,0.3418015229163567,0.4099056551734586,0.029998971518738,1.0,0.7432645355993039,0.3624745241369747,0.1610256863204397,0.8464672608291567,0.0159353717681372,0.528595276236562,0.0386235879384349,0.1116187450956113,0.8586370651563765,0.0,0.0629828701033722,0.0245807982639972,,0.0,0.2040017877870982,0.4858748470408497,0.2533179399318588,CCCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O,1,3.1190208580000003,249.99999991772833
1120,0.5761883348503976,0.7576748859852266,0.0598032423444644,0.2608318376725904,0.4486109692826174,0.0741180564755516,0.0066496431637109,0.0615275687429008,0.3473008844186661,0.4313864846961157,0.0363019469481683,1.0,0.7124956677165251,0.3610477291254613,0.1939034652007709,0.9689369489620444,0.0426155213239774,0.5182587521543505,0.0542590829906071,0.0,0.8556592816076499,0.066105587804467,0.0556391768235591,0.0606459524893242,0.1196864569740547,0.0298064709029106,0.0348168499306453,0.4879954599897562,0.2068303809147377,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,2,1.959277688,2847.00000225161
1121,0.5956308817728193,0.711622385820905,0.010206061085928,0.2983915733949115,0.2987411711330998,0.0,0.0660657514833993,0.0103709377474063,0.3544878623437216,0.3464856040932114,9.134120781371808e-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)nn1,0,3.4741579660000004,49.99999995420029
1122,0.4416493013770513,0.9354304074621376,0.0156139274332429,0.2614952823398987,0.4473853600534497,0.0345101948086376,0.0093979736168522,0.0115707896922883,0.3491123835237439,0.3579170614248274,0.0859107549575813,1.0,0.5008531851771104,0.3587609592736726,0.1568399476148902,0.9574362810592296,0.0,0.3679965978372591,0.0141664122411594,0.0805178186001643,0.8556876358099654,0.0365373314823742,0.0192090302692955,0.1219615046886544,0.0252452654658065,0.0332436904557763,0.0348189116418489,0.487968031988349,0.0,CC(C)CC(=O)CC1(C)CCC(c2ccoc2)O1,1,2.854458734,349.9999999148831
1123,0.9984398414099408,0.9787097586254926,0.0182782715414002,0.0307411918169757,0.5395530893857747,0.2054865150046896,0.135912516817836,0.0626652586597201,0.3466356882189864,0.5819948211032185,0.0796103778886459,1.0,0.7639240143156717,0.3611013897313079,0.2785644828096607,0.8464617532927842,0.0630630146937241,0.5585624659188817,0.0195937572960255,0.0286317194552897,0.998392159619481,0.0,0.1208015207712932,,,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,2,2.987172277,542.9999998528587
1124,0.4416322405688302,0.7658399438145275,0.0295334428630812,0.2821903609582442,0.4861722605627651,0.0489925678438977,0.0119324603820931,0.0220791913203917,0.3488978298205796,0.3913812618542983,0.0379892600421372,1.0,0.5369683939207525,0.356554138326805,0.2400777004022872,0.94657281690721,0.0116143938968017,0.522987665579187,0.02679549577055,0.0280895348853616,0.8558197139122787,0.0392776220471665,0.0237305804516028,0.2875343817736469,0.24998604273801,0.0143989271669299,0.034819590509115,0.4879715073672596,0.0,CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21,2,2.273381766,1579.0000008613406
1125,0.5758691652718764,0.9388590631087812,0.0218689997822601,0.2544171068997965,0.4604148503302518,0.0243535917590549,0.0111428865008207,0.0224883341977495,0.3526930811261455,0.352049519516133,0.0273051373346444,1.0,0.589217502468781,0.3571538867404839,0.2143218055854772,0.9495560934129188,0.0055595223406923,0.3750891356551677,0.0198415976724555,0.0785581194665064,0.8535879537577581,0.0722216100562169,0.0255384757116304,0.1754570098649396,0.0299713482818298,0.0684142003942149,0.0347607342636733,0.4881987235243794,0.1320006371700984,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,2,1.755544565,4499.999997013602
1126,0.4394218594639651,0.715186301089796,0.008008867950672,0.3304965689417877,0.3558880310832987,0.0126340903972739,0.0112440066816977,0.0119034857091006,0.3526077859503657,0.2969654947895051,0.0103079165089854,1.0,0.4710602384416982,0.3570160528633495,0.1856911349071873,0.9489175917899572,0.0,0.5975143527099762,0.0072663924857671,0.0,0.7110166119224061,0.0063445084526332,0.0056559910831972,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.0347353072947134,0.4883122721703622,0.0,C/C(=C/c1ccccc1)CO,2,1.778,2470.9437313613016
1127,0.4423551099557756,0.729870140543104,0.0213741364635087,0.2884998087972233,0.4774252258056772,0.058740198971799,0.0109170536288664,0.0528484438183687,0.3491397202341961,0.418395669506524,0.038263808228407,1.0,0.5258302282238508,0.3572673804652921,0.1546536431462814,0.95011853149656,0.0,0.4147398693832405,0.0193926114832707,0.1170001794166647,0.8565742055565018,0.0051802694592421,0.0318827565303652,0.1128162983230136,0.0125204055490876,0.0069812980203296,0.0348466261597176,0.4879218916796712,0.0,COCCCOCC(C)OCCCOC(=O)c1ccccc1,3,1.753127162,5480.000005431635
1128,0.4405354968686326,0.7580394837933944,0.011662938696332,0.2902128338504041,0.4120743724737643,0.0243535917590549,0.0661214898508714,0.011583181491932,0.3525595327352496,0.3471457371894736,0.0388129046009468,1.0,0.6622135822300219,0.357266956513335,0.2567384850446004,0.9497098671809366,0.006243389911178,0.5280703429453851,0.0105817065067078,0.0463115495032625,0.8533611344244371,0.0181055276248427,0.0298812244120939,0.1052499201533126,0.0654095241471157,0.0045344860777466,0.2040193822925494,0.4882167033506617,0.0,CCC(O)OCc1c(Cl)ccc(Cl)c1Cl,2,1.930960309,3160.0000028265704
1129,0.5736092138652131,0.750055235243064,0.0262871394920722,0.3312143648544715,0.4561288639392022,0.0363584774466237,0.0113129422356692,0.017230448603264,0.3472833998977827,0.4279039898468983,0.0103079165089854,1.0,0.5910517285854273,0.3570605325359491,0.246426421491785,0.949091505102189,0.0117884279237596,0.5586462238401368,0.0238501463694976,0.024880933399369,0.8558309859535774,0.0209656213887604,0.0240413638987479,0.188192434084564,0.081675796658344,0.012091962873991,0.0348431277733273,0.4879123564689046,0.0667891340230894,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,3,1.688503193,5230.000005080157
1130,0.5815865305065995,0.7461933764700575,0.0401512302302104,0.3217495975546782,0.4006958141015088,0.0248148841216949,0.0107048571570567,0.0234963835397564,0.3473336050648332,0.4458760199262591,9.134120781371808e-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-])c1,2,2.294893697,999.9999990239728
1131,0.9956560994275344,0.7460615430924822,0.0207129990696569,0.3337755762005003,0.3730933361832912,0.0344440473825803,0.010927422914427,0.013284044807376,0.3490366359437739,0.4266298532434229,9.134120781371808e-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,2,1.7887942490000002,2751.0000006300997
1132,0.5766915733365596,0.7637658003411235,0.0639600942219758,0.2633753154133158,0.5210594414477494,0.0505363615890956,0.0112834956775385,0.0656325477799693,0.3488801496818737,0.4807669870207192,0.0572026449568328,1.0,0.6768081793006374,0.3569024077524457,0.2105855581243358,0.9485269100368582,0.0358996286954433,0.4661917297892839,0.0580305669797596,0.0,0.8558777930592704,0.045664076670583,0.0628410352855349,0.1698334080511256,0.2264427285644279,0.0102970034582549,0.0348271290226228,0.4879707559994412,0.1953001747771552,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,3,1.575570418,10000.999996835637
1133,0.9965229610258868,0.9361512470695604,0.0113541439854312,0.2758486941370037,0.4162647643527839,0.032587057488373,0.0660272806578986,0.0101390340728975,0.3531227048010586,0.5008268278482695,0.0194215811479027,1.0,0.7690607265196272,0.3571322494494942,0.2980612028921419,0.94951122261831,0.0119117249191058,0.5693922510502083,0.0103015391246565,0.0219728006738215,0.99661639979753,0.0464824107998805,0.0363568342692192,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.204001784621552,0.4131886478362196,0.1710534352380516,Cc1cc2[nH]c(C(F)(F)F)nc2cc1Cl,1,3.629980128,54.999999966283426
1134,0.5760008594442361,0.7629355522673363,0.0200637383954551,0.2770893774472766,0.4786647957721981,0.0118621935246749,0.0116757059880041,0.0206020425846448,0.3491760081620005,0.362054868335897,0.0285147803335563,1.0,0.5711171723399502,0.3566517768189649,0.2246953235636911,0.9471521062820442,0.0,0.4428396797631028,0.0182036960543093,0.1807768884166857,0.8556444647397081,0.071008413715525,0.0266614487764784,0.2540551951917408,0.1171252952443318,0.0457364485470563,0.0348050733141746,0.4880209932851589,0.1853336701714743,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,2,2.344390719,1263.9999999655995
1135,0.4422703052178234,0.7078243381319309,0.0104119242265286,0.3161557169657978,0.2924617834393019,0.0235816948864559,0.0074285518923272,0.0060968568336358,0.3417763187083875,0.3938956049813409,0.0292568759261472,1.0,0.5267123638910837,0.3604080276065909,0.1428510199222161,0.9653815620561824,0.0,0.4378136726118969,0.0094466694204486,0.0280895348853616,0.8565463557664399,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392710844333,0.4879544275860076,0.0,C=COC(=O)CCC,3,1.126504056,8530.000009638592
1136,0.5736094989202865,0.9396244946838884,0.0453136443714246,0.2392769876437725,0.5733173099878026,0.0833791750566417,0.0110707749523216,0.0525288002606487,0.348878879687202,0.5468998206368152,0.1026233049082344,1.0,0.569082258154195,0.3572449271928066,0.1970565037942972,0.9500397435692852,0.0402767164446594,0.4561887252054329,0.0411127673712756,0.0782103887784373,0.8576132142342107,0.1924352278575276,0.0503746819721384,0.301513301794231,0.1796051972247023,0.1458547356335816,0.0348866304673643,0.4878309876790133,0.0358153845928945,CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)OC=CC(C)(O)C1=O,0,4.736065368,9.100000005833046
1137,0.5769653310595395,0.5206317981075032,0.0094182386824758,0.3414640390586994,0.2363822512865371,0.0,0.0088000444336935,6.257541731269304e-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,1,3.089573299,65.9999999783828
1138,0.5798988524463933,0.7539620219786353,0.0256062075654704,0.2752886858595699,0.4371535550646975,0.011719501361781,0.0123787731161262,0.0124658740528188,0.341810721862865,0.3672762541527936,0.0284129859898655,1.0,0.605534278473642,0.3559627559840696,0.2144625277479775,0.9437467840393138,0.012178769139018,0.3864598118473583,0.0232323413731793,0.0235634225427433,0.8585685192094038,0.0220989586662641,0.0242192641397502,0.1537273681544685,0.0654095241471157,0.0112819549522427,0.0349004786803606,0.4858977358452658,0.131161782566699,CC(Oc1cccc2ccccc12)C(N)N=O,1,3.407989193,90.00000008690569
1139,0.5780922900418541,0.7753580190865308,0.0398820245848096,0.3223733412101641,0.4687989988985623,0.0111906166149052,0.0077720851771868,0.0292022659511323,0.3488936847847907,0.4717230444867823,0.0199652727488814,1.0,0.714361986173998,0.3598604355914502,0.2317698453250259,0.963370308866179,0.0111656055526925,0.46745716598584,0.036184694958783,0.0919533742435167,0.8573226234815831,0.0573497822800019,0.0600712905603454,0.0561488219701676,0.0709695006803319,0.020699519823967,0.0348606859369847,0.4868985019034277,0.3926661630247404,Cc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1,2,2.251260301,1549.000001682977
1140,0.4433982181540026,0.9412042990466004,0.0171697777073972,0.0319515912390986,0.4468384515943558,0.0311759196087684,0.135909115671976,0.0085720004606992,0.34688177307141,0.4751570034108952,0.0073150520623366,1.0,0.7259638589242094,0.3574576755241941,0.3316637919981437,0.846293829898736,0.0100431069485116,0.4862084720033551,0.0185880282322515,0.0219728006738215,0.8555168394582904,0.0206792371189807,0.0374104119307557,0.1270071127842815,0.0316580526978606,0.0122172715355769,0.2040105815948505,0.4879656008819177,0.0,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,2,2.481680494,999.999999218705
1141,0.5758859783457402,0.7559920560579276,0.0401868603891605,0.3248693014689966,0.5076337935689715,0.0479352866455109,0.0115631095251006,0.0352014137547488,0.3472588236978279,0.4438737812056344,0.0103079165089854,1.0,0.6367163091056505,0.3567343929332701,0.2458256946447549,0.9475995259601148,0.011443094656811,0.3749506432696528,0.0364612704513208,0.0,0.8559104572537958,0.0376603681879154,0.0440342010644431,0.2340122898521025,0.1629022638562207,0.0135137727643548,0.0348490614886834,0.4879057779383976,0.1039238632216248,CCOc1ccc(OC)cc1-c1nc(=O)c2cc(C(=O)O)ccc2[nH]1,2,2.628816627,800.0000003306668
1142,0.576115018818282,0.7522482611852623,0.0247194124982679,0.2944480362068511,0.415300825623057,0.0,0.066069018024516,0.0193189926631954,0.3545202965712817,0.3552714950936819,9.134120781371808e-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)c1,0,3.809582749,37.99999998420248
1143,0.575514262516547,0.7375606762562407,0.0133098438211365,0.2893053521941919,0.4271321982919657,0.011719501361781,0.010944951463311,0.0258725069857828,0.3527086395345773,0.3366577586020077,0.0287893285198262,1.0,0.5479554630001725,0.3572462532329417,0.1702688705452812,0.9500430236396468,0.0,0.5074889961804259,0.0120759325443149,0.0575352231382156,0.8533599174671866,0.0145902112202397,0.0200907059289082,0.127501137882383,0.0345428495674741,0.0140060936454184,0.0347525888842174,0.4882403016549824,0.157576419080125,CCCOC(C1=NCCN1)c1ccccc1,1,2.7949856910000004,350.0000002892096
1144,0.5742291217370401,0.7033576602242455,0.0012826857222035,0.2988268492370132,0.4053587610610608,0.0,0.0071318391569046,0.0258805895575799,0.3524240717458668,0.1994318383957241,0.1050527135947942,1.0,0.3998551012500892,0.3609919377166254,0.0844894306656497,0.9683680513959816,0.0,0.5306671439306825,0.001163772202367,0.0,0.7117721653435902,0.0,0.0065972195378265,,,0.0,0.0175200794393491,0.5355400482690803,0.0827869384803438,CCCCCCCCCCCCN(C)C,2,2.136088132,1560.0000015174485
1145,0.5768537881752926,0.7578661583355684,0.0097864169916269,0.286873225207567,0.5174360659544762,0.0,0.011628944054879,0.0061363564065932,0.3524311298919315,0.3323672527610529,0.1167534800811476,1.0,0.4516795632152235,0.3569498850031838,0.1647130139134127,0.9486457177956594,0.0,0.5274246633974633,0.008879150877319,0.0,0.7224899961924878,0.0222733964948232,0.0136635845506083,0.2275136082566351,0.1824417898785334,0.0104719470304945,0.017766406614064,0.5349951036720141,0.0952561510637092,CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C,2,2.7855946410000003,594.0000000765041
1146,0.3443888528230303,0.9374659093960304,0.0,0.020830146386602,0.3909756222219459,0.0,0.6409931337288843,0.0068288521817755,0.3544888466895578,0.3452558930014628,0.0922401637282668,1.0,0.5443258606811947,0.362061585109068,0.1894566004982471,0.4904557972009883,0.0066437909032682,0.7016738959030617,0.0,0.0,0.4303893206527425,0.0327040411365403,0.0189763286279942,0.0933149577029018,0.0072535438822354,0.0942475232744505,0.204034584509928,0.7935250336336677,0.0,Cl[Si](Cl)(C1CCCC1)C1CCCC1,2,1.935708309,2750.999996877291
1147,0.5769659883662241,0.7033577668171944,0.0130723094281359,0.283966380862526,0.4053587610610608,0.011719501361781,0.0073263186212467,0.0134201716986649,0.3252507846252235,0.3099803044708916,0.0868458497702233,1.0,0.4741951941185892,0.3607366993727725,0.1115350573458212,0.9671163805768094,0.0,0.4943925291062697,0.0118604191735062,0.0289035036829259,0.8532394455941877,0.0,0.012254828446831,0.0276107064203445,,0.0,0.0347525559160771,0.4882403607186528,0.0711759479589175,CC(C)CCCCCCCOCCC#N,2,1.7809321530000002,3499.9999996030747
1148,0.5737682353481801,0.7668294372738845,0.0390585720224074,0.3159986089264311,0.5017495587786202,0.0489925678438977,0.0118585533097607,0.0486687802874826,0.3489042018859154,0.3907839702269082,9.134120781371808e-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)c21,3,1.638625015,7500.000002728535
1149,0.5740552830619696,0.7422058861410189,0.0228072606346127,0.1187656720091686,0.4737298242271796,0.0363584774466237,0.136007092935317,0.0331672536646806,0.3472127228766986,0.424977540312332,0.0103079165089854,1.0,0.6820567915469911,0.3569500780365749,0.276105590779847,0.8434733561846107,0.0124212773473525,0.5386796030407252,0.0413067294050034,0.0,0.8558335443842984,0.0418806299761443,0.0370476167204682,0.1579984491677878,0.0677646318583295,0.0504566797432474,0.1745255474840666,0.4879123428394094,0.0649340756232791,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,3,1.78006856,5300.000001653489
1150,0.5958583570325671,0.9378608427676612,0.0278786199251766,0.0244091062101847,0.4536592479717332,0.0336788742236962,0.1391438299855011,0.0233071174122857,0.3490266721024246,0.4614623035717949,0.039412778555756,0.8509902738182871,0.8050357984028969,0.3586474105575075,0.211385013549828,0.8419723158578821,0.0067472271147498,0.497123437256511,0.0379052100357392,0.0265388823119662,0.8557524870281374,0.0181055276248427,0.0586016667651875,0.0425505673048788,0.0239506741958061,0.0031415841091483,0.2040017900458299,0.4879741964924201,0.1385833168558647,CCOP(=O)(OCC)SCn1nc(Cl)c(C)cc1=O,0,4.082841199,26.99999999332999
1151,0.575386871204252,0.7523242004229999,0.0030721114828084,0.3080522655378345,0.4064422664197145,0.0225989778736333,0.0099469883549411,6.257541731269304e-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+]1CC2,1,2.953634778,205.00000014998892
1152,0.602408622672215,0.7303536314274602,0.0435875611156198,0.2858053078253856,0.4523507883994239,0.0349714871712776,0.0089323498196989,0.0242429492093542,0.3472576442758756,0.5101084871091938,0.0301818480500531,1.0,0.6844070960202073,0.3591401587797991,0.1849508010839862,0.9593423751567726,0.0048868076169572,0.4367803668021007,0.0395467035433989,0.0,0.9952015071397514,0.0213732616280705,0.0504360015914432,0.0804254161122104,0.0174582062349805,0.0089383658939917,0.0349620034790103,0.485284526809943,0.2625900087635145,CC(C)CNCC(=O)N=NCc1ccc([N+](=O)[O-])o1,1,2.930266412,315.0000000418158
1153,0.4422531029880123,0.7547872878581724,0.0147667214315406,0.2172232528577047,0.3733685144171804,0.0244962839219488,0.4201128355189214,0.0112589689847476,0.3473227131421593,0.4260536545889077,9.134120781371808e-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,2,2.356383129,2200.000000835664
1154,0.5751728195776102,0.7732290342390415,0.0227755893822126,0.298128171027361,0.587907256687485,0.0471633897729119,0.0660278928353914,0.0305511352778881,0.3488880281442053,0.4048186001543144,0.0985466162565768,1.0,0.5450852126591985,0.3566199813277929,0.1974871071116755,0.946982399583266,0.0,0.3751280714010103,0.0206641403710421,0.0947845238820134,0.8566060410586641,0.0658383946580312,0.0381611424779829,0.4211289699829361,0.1743980109658497,0.0317340189861134,0.2040017939170583,0.4879092919520289,0.0353275324564491,COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,2,2.524542933,1680.0000010606432
1155,0.574434303475641,0.7526100902624375,0.0283259763653278,0.3071677817370393,0.5370849134177147,0.0588828911346929,0.0111989478505418,0.0947388093122448,0.3488883845012684,0.4195680874708489,0.0190403006249754,1.0,0.5987243094379544,0.3570496736020793,0.1730109499973328,0.9489947842845116,0.0,0.3766019529721139,0.0256999694689391,0.1983714287417138,0.8559222642332797,0.0357302704375593,0.0527202664528287,0.1939835267564833,0.0552695449230425,0.0275845555997799,0.0348265878962248,0.4879708766407574,0.1376989717337667,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,2,2.503391425,1310.0000014383133
1156,0.5740437071084379,0.705112403146412,0.0012826857222035,0.290791243968231,0.2933363230902311,0.0,0.0660243365843901,0.0308078174106375,0.3524228677165493,0.2277976839967693,0.0205244918101572,1.0,0.518893577723866,0.3635973702867576,0.1096087171420532,0.981473854586613,0.0,0.5410029977662674,0.001163772202367,0.0543553061850318,0.7118598069368891,0.0,0.0125541319146645,,,0.0,0.2040017804500236,0.5355850382542685,0.1622410644694162,CCN(CC)CCCl,0,3.752170136,23.999999984133016
1157,0.5741372103792146,0.7475016397173649,0.0012826857222035,0.2825944431332806,0.4042083145359968,0.0,0.0115654791945402,0.0187562033816465,0.3252552643165856,0.2990971015021593,0.0279555612722805,1.0,0.4591856450690206,0.3565863014172065,0.1928401200423676,0.9468299657235616,0.0,0.5358864036198833,0.001163772202367,0.0264315859727644,0.7120595899924385,0.0373435024687532,0.007019803475203,0.1386770534533368,0.0345428495674741,0.0312087213730708,0.017511389340508,0.535562516816336,0.0943819754747107,C#CCN(C)C1CCc2ccccc21,1,2.869865093,249.99999990901034
1158,0.5956959151460446,0.7556598215003584,0.0186781211029513,0.2802611279429498,0.4747774174686279,0.0,0.0112917874346086,0.0407713888982868,0.354533458662592,0.3795245135057604,0.0762529319390908,1.0,0.5088043834616182,0.3568682901449272,0.1553428759121374,0.9483846604649612,0.0,0.5201561500944288,0.0169465347245918,0.1336900333988517,0.7166333974450732,0.050980967740359,0.0277682340677396,0.1662447540645693,0.0394553939308035,0.0284132106629288,0.0187795643767796,0.5276509276953798,0.2488978308310484,CC1CCCC(C)N1CCC/N=c1/[nH][nH]c2ccccc12,2,2.611909849,700.0000003581262
1159,0.9959617257595336,0.9377669537479112,0.0303727310516835,0.2535393777169372,0.5141263792015214,0.045221147885647,0.066026105576214,0.0302263212654227,0.3543533867149654,0.398242003840233,0.0369624935745404,1.0,0.7759726373733677,0.3571812801650889,0.2700790610162382,0.9497086797802976,0.0338707219808485,0.5024691400429382,0.0275569763474075,0.0767670325442437,0.9955034049207168,0.0348572276238944,0.0632193056130619,0.167668181085369,0.1049618921238522,0.0129661349120764,0.2040017890540585,0.4132078626738895,0.2449440918738175,CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,2,2.039992793,3499.999998296361
1160,0.9959699700248844,0.7638221875491428,0.0220629862032106,0.2878629778089325,0.4577925142328155,0.0680309458995039,0.0110132910829279,0.0249040975317702,0.348916346930893,0.4429539358947706,0.0103079165089854,1.0,0.7483732284740371,0.3571776644695065,0.280100625270083,0.9497199373537958,0.046029128596599,0.4111376144379063,0.020017600258616,0.027187367914746,0.9955413964642262,0.0310625243093022,0.0426196769558458,0.1071304926486869,0.1748039219647202,0.0079827477815825,0.0608472303875704,0.4132054719384931,0.0675000052878215,CCOC(=O)C1C=Nc2c(cc(F)c(F)c2F)C1=O,3,1.558218813,7500.000007115675
1161,0.5732450143975647,0.705141200978943,0.0103010748431283,0.27450066425541,0.429736342364686,0.0,0.0660267662391707,0.006678571760182,0.3523365980110483,0.2581279679445372,0.1050527135947942,1.0,0.4581309054135561,0.3596350259036728,0.1117973310951729,0.9614650738042132,0.0,0.6816440705731692,0.0093460965140712,0.024215163854356,0.4556953826854912,0.0,0.0113805618252329,0.0661164485985392,,0.0,0.2040017844499156,0.5357765832343008,0.0630052777378336,CCCCCCCCC(CC=CCl)CCCN,2,2.2941738590000003,1320.0000004369429
1162,0.3457143676636747,0.7033420263260504,0.0,0.2617756817149439,0.204328640270571,0.0,0.0662855209322431,0.0049514880978393,0.3521601520351289,0.262299796958989,0.0269187319914634,1.0,0.5593394369276623,0.3625048611490749,0.1970277222578992,0.9752990398291478,0.0,0.7365095916258755,0.0,0.0,0.4292026637050515,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.204014975679842,0.7940930112413942,0.0,CCC(Cl)Cl,3,1.240115121,6499.999998269421
1163,0.4422695258536722,0.7078447680172514,0.0104119242265286,0.2711853843052914,0.3797164660101589,0.0235816948864559,0.1355728597741292,0.0185911286241662,0.349009562493297,0.4042376165990458,0.0584224106444807,1.0,0.5291084083397591,0.360768978684978,0.1265216816149429,0.8507841343614785,0.0,0.4111518568176512,0.0233832007327454,0.0,0.8565175120127343,0.0,0.0178967803788488,0.0505163185553067,0.0020724411092101,0.0,0.1744982640587294,0.4879543588824471,0.0,CC(C)CCCCCOC(=O)CS,1,2.768763518,348.00000016592634
1164,0.5741780210997052,0.958442116818992,0.0378075575526039,0.0315773710154154,0.5062509549873678,0.0453228064925242,0.1359127869489829,0.0321088908658336,0.3467781593973958,0.4352052222754929,0.0850525056337503,1.0,0.6267290955354543,0.3572277381657801,0.1787785133896403,0.8463987503357232,0.0279911250270901,0.5545675569252483,0.0373125482660153,0.0236892679203112,0.8557272850886303,0.15384698269478,0.0440328129312788,0.1213493118861423,0.0603441599765827,0.1379242156208031,0.1745499605584768,0.4879312210955965,0.1002184974586051,Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1,3,1.5640104069999998,10000.999990903549
1165,0.5754292246447152,0.941391565233172,0.0539401017438983,0.0320240709496852,0.659516637403085,0.0872208549285615,0.1359587789240192,0.0565960173758283,0.3449565404411344,0.4602201957067608,0.0849363519025102,1.0,0.6008522746051681,0.3562472345637699,0.2215711764658764,0.846102007795989,0.0200862138970232,0.3793752497299911,0.0549595014457354,0.2094072119580788,0.8554076670221726,0.0632343986823585,0.0759786036867843,0.0,0.2520946067614967,0.0346558727784765,0.1745611089583058,0.4878236837962265,0.0688594101045762,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)cc1,3,2.12472939,6250.999995780846
1166,0.5741046707477129,0.9363678880106628,0.0164571745283952,0.2687765429817131,0.4786307412640634,0.0235816948864559,0.0660274366429195,0.0431133043273856,0.3490742312533036,0.3847164879136115,0.0586969588307505,1.0,0.5825514321242415,0.357460308245914,0.1577957312776686,0.9509035459040046,0.0055595223406923,0.393463389417921,0.0149314847075303,0.0506045201291112,0.8556819584657,0.0125062767852494,0.0318948803006069,0.0891372487170825,0.011514283189158,0.0060459814369954,0.2040017869365027,0.4880086055310925,0.1161455761022016,CCN(CC)CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1,1,3.338281147,149.99999988848157
1167,0.5772653274966035,0.7753429136964561,0.0317821017834873,0.2905776373692552,0.4599902606230936,0.023439002723562,0.0077714920504243,0.0386673330839237,0.3488937136398104,0.4714323840679543,0.0190301779362394,1.0,0.6979842211204615,0.3598605219181664,0.2047753429204339,0.9633703595364046,0.0056475573249734,0.471512914013028,0.0288356890142059,0.0616637058756298,0.8559745523587389,0.0509743721114812,0.0534376117094114,0.0725010987164638,0.0599266313583953,0.0205198496178142,0.0348248352852329,0.487970753989136,0.280862658970829,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,2,2.440773721,965.0000000528686
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1169,0.5740621981283234,0.9378606949704904,0.0221065341752607,0.0157233799782922,0.4742655520718224,0.0461088476255224,0.1437062715770428,0.0367655236822358,0.348924232506752,0.3989086597588123,0.0197823962175663,0.8850229874543167,0.7440207891652302,0.3570662153158413,0.2396066772781191,0.823501214368323,0.0056513233957859,0.5284651618883351,0.0441946085738402,0.0311036371654511,0.8558958661339465,0.0549442366136861,0.051977908211737,0.1126917070558771,0.0615483608011545,0.022339848892235,0.1749161575497552,0.4879716171930648,0.0660272488364079,CCCOP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,1,3.5840571910000003,89.99999991721597
1170,0.5911795845023124,0.7156479014453271,0.0129337476988855,0.3283392474124149,0.3718026768660517,0.0,0.0111477971333049,0.0122503963316724,0.3418098308906955,0.2965314564519863,0.0199652727488814,1.0,0.5924837651085177,0.35705765928319,0.1819833419318994,0.9491277255576877,0.0,0.5624143889496337,0.0117347030405344,0.0308318529378149,0.8586002466197846,0.0125062767852494,0.0186271906828725,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.0349000449859442,0.4858769921499126,0.2034588292828376,Cc1cccc(CN(C)N=O)c1,2,2.437243061,600.0000002445428
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1172,0.4405179033690485,0.937863254977396,0.00730814149132,0.015704785266197,0.44759824255877,0.0223844605761725,0.1437067586037075,0.0202524250146473,0.3513629905595011,0.3753129418067851,0.0245362710914386,0.8983348483036893,0.7536512125163007,0.357241419845097,0.2658394949499961,0.8234987930430654,0.0056513233957859,0.5260343205550366,0.0398556060415581,0.128563829614554,0.8535444841998239,0.0263538621133865,0.0449412524855457,0.1261604816694391,0.0479013483916122,0.024474168643871,0.2040017940749663,0.4882537193256028,0.0,COP(=S)(OC)SC1CCSc2ccc(Cl)cc21,1,3.23154477,199.99999994524416
1173,0.4428635853023661,0.9378638502820036,0.0177200657178487,0.0307405294091948,0.4543544985569658,0.0448711045117825,0.1357305595098404,0.014436951364793,0.3513520445469514,0.5700782172813886,9.134120781371808e-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,2,1.961378374,4000.000004378846
1174,0.3451189741746809,0.7571784624585959,0.0,0.2914987923280617,0.4269686022830589,0.0,0.0661585788491376,6.257541731269304e-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)c1,2,2.034007189,2699.9999978083833
1175,0.3458255186539269,0.7558057047744732,0.0,0.2625718247607764,0.3578265448201628,0.0,0.066313108190301,6.257541731269304e-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,2,2.228039731,1360.0000009698606
1176,0.5749614784833808,0.7153326657595581,0.011651061976682,0.298076377363664,0.3394070854642911,0.0118621935246749,0.0660271877024391,0.0062086952830543,0.3413747410801623,0.3675034092124281,9.134120781371808e-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)c1,2,1.563051438,4199.999998592183
1177,0.442816239648359,0.937865652063158,0.0177200657178487,0.0307401842322133,0.4633802330775637,0.0448711045117825,0.1357305532097313,0.0134201716986649,0.3515893835361184,0.5704535215805061,0.0205244918101572,0.8292287354343162,0.7323322397490757,0.3571033292261732,0.25641482400564,0.8698213665794888,0.007764696462892,0.4713551983765686,0.0196009410750525,0.0705267133576186,0.8551113916120782,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.2040193744262097,0.4881069514555272,0.0,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,0,4.563233556,9.829999992920305
1178,0.0960464562006195,0.4913623220961189,0.0,0.0954650741413145,0.1572283478293697,0.0,0.1390907871518009,0.0127103023831493,0.352017521867157,0.1587930726144426,9.134120781371808e-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,1,2.372009352,400.00000041691834
1179,0.4396141177595598,0.7033420263260498,0.016017735901344,0.2890194303337741,0.204328640270571,0.0252681807945478,0.0053020138030559,0.0232360061678245,0.3521601520351288,0.2867972809936476,0.0193148488112453,1.0,0.5201014065300962,0.3624426771255268,0.0884443820327621,0.9752376208967538,0.0060587090966886,0.6919014904126461,0.0145327849715342,0.0,0.711390464417274,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0347451522297574,0.4882590118662735,0.0,CC(O)CO,3,0.881312694,10001.000002215831
1180,0.5736628463571016,0.7395093641983068,0.02547556364932,0.2752253972439917,0.4556453264546577,0.0235816948864559,0.0109274163497201,0.0183748716510532,0.3473400615319499,0.3918579168653926,0.0757853845327698,1.0,0.5602761070649227,0.3572440867192757,0.1621545941509102,0.9500924029008804,0.0,0.4115742864915727,0.0231138090192345,0.1102339071953101,0.8565472119304235,0.0228668157037336,0.0249049833889004,0.1736180093335867,0.0361319840358558,0.024183925747982,0.0348393428232256,0.4879541014213703,0.1257040606975122,CC(=O)OC1CCC(NCc2ccccc2N)CC1,2,1.823830945,3935.9999995468274
1181,0.5754559075282162,0.7447175556580189,0.0179061343256992,0.1126433677450351,0.4158143060925495,0.0118621935246749,0.135873585927935,0.0254463405335771,0.349022413643579,0.3948653316184388,9.134120781371808e-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)c1nc2ccccc2s1,2,1.947011967,2500.000001245039
1182,0.9965240212332638,0.9361533539639308,0.0262237969872721,0.2754038828317558,0.5144677290817042,0.06788825373661,0.0109862026670245,0.0343796281564013,0.3490859776386174,0.4669029623383259,0.0194215811479027,1.0,0.7386691718128819,0.3572495239439823,0.2554548872926422,0.9501034019811104,0.0175777531536891,0.4113298536225782,0.023792676137282,0.0271096853185327,0.9966191638200106,0.0511720060777569,0.0573229650879303,0.1936632180268063,0.0707766221510598,0.0212463502905193,0.0608763621425584,0.413188134184061,0.1554205652897441,CCOC(=O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.56266275,999.9999990632641
1183,0.4422733679459554,0.9361327085944944,0.0104119242265286,0.2373245442257165,0.4126567728817053,0.0235816948864559,0.0665455664232186,0.0099306746755035,0.3472790725572055,0.3965308709626604,0.0249110648215051,1.0,0.674404516817238,0.3572483822453767,0.2899795370664337,0.9500410893654796,0.0157481720563554,0.4225936064413585,0.0094466694204486,0.0302896683678868,0.8565472670543731,0.0051802694592421,0.0290177538901937,0.0701118917017546,0.0239506741958061,0.0069812980203296,0.2040281826109281,0.4879543277613021,0.0,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,3,1.594878187,6799.999995865493
1184,0.5771601543038798,0.7250660031869921,0.0201191630871553,0.1194659146364743,0.3678374097871535,0.0,0.1356843544386727,0.0370031470242244,0.3250770614240547,0.3231871097180058,0.0090066018551187,1.0,0.670623729402721,0.3626619703503421,0.2137628676534025,0.8492907016923411,0.0,0.528913773006144,0.0364289434456995,0.0767662601210404,0.723239967320086,0.0,0.0308648499939792,0.0298114743736508,,0.0,0.1745105771244723,0.5348320823465436,0.2827137554358034,CN(C)C(CSC#N)CSC#N,1,3.390073069,82.0000000644576
1185,0.5732476555384054,0.7623356409189799,0.0250677962746689,0.2184443687126815,0.4347995558997539,0.0244962839219488,0.4201125942568677,0.0112589689847476,0.3472867714371264,0.3977673464070513,0.0292568759261472,1.0,0.7128944958912459,0.3572148656545267,0.3056829017628655,0.8652743348864468,0.0059250464290919,0.5806540882559301,0.0227438443993462,0.0468560405534941,0.8556558532361067,0.0187708746906008,0.034669702604796,0.1149828713769867,0.1284971402685741,0.0039269801364354,0.9999738153725156,0.4879528933656671,0.0644344120422246,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,2,2.569065186,1539.999999455184
1186,0.5772113201053928,0.9580252961990786,0.0183139017003503,0.2386481263140966,0.5115391268089001,0.0238247070121791,0.0117947104911897,0.0160994997872484,0.3253916675877397,0.357213598280543,0.0951106864798923,1.0,0.5090860638525141,0.3564398361170032,0.1843312160000488,0.9460808215448252,0.0055595223406923,0.4464925307832557,0.0166160808893518,0.0480280167497522,0.857240609113255,0.1111337685709504,0.0193912826458254,0.2566222175558615,0.0825194830327841,0.0832246215499798,0.0348566668021562,0.4869005846906606,0.050762111251316,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,3,1.297777242,16999.99998573438
1187,0.5742580750585085,0.9379886086573178,0.0183416140462004,0.2565990882511795,0.4987327953612174,0.0118621935246749,0.0125982181771135,0.0318520691760963,0.3472818101867521,0.3567365349086772,0.0474637397507181,1.0,0.5064246392865279,0.3558360226987579,0.1714717819485061,0.9431468513889936,0.0053748415262029,0.5308230259239295,0.0166412241159461,0.0,0.8556453458766637,0.0208601163312768,0.0180424851017884,0.2353309498026779,0.0531290427330158,0.0112819549522427,0.0348051881244581,0.4880206004534949,0.0967453179098805,CC(C)=CCC(CCN(C)C)(C(N)=O)c1cccc2ccccc12,1,3.355835834,143.00000012140293
1188,0.9965227719066369,0.9361494037391668,0.0170787228567469,0.2754061096210841,0.3870313751630202,0.0447678512127941,0.0109101494639975,0.0050394769050991,0.3472975303087094,0.4694985121099466,0.009205005846731,1.0,0.804133144613544,0.3572516470355258,0.2939806147079835,0.9501073599456614,0.022184732019681,0.5244270677473031,0.0154954113611465,0.0530777646239325,0.9966649199646224,0.0078926759647591,0.0348695057755102,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0608763007187995,0.413188576779309,0.0968729516542913,O=[N+]([O-])c1cccc(C(F)(F)F)c1,2,2.495949032,610.0000006878774
1189,0.439217022521722,0.7406533342554089,0.0091292385043251,0.0563329366243799,0.3686895712701071,0.0112639860736859,0.1356893813645943,0.0239634651401065,0.3524212376907152,0.42537914787725,0.0282614430545572,1.0,0.7913049660672907,0.3640792366239457,0.4181589064608301,0.8487957339263458,0.0300422244184849,0.264946207047029,0.0082828972180815,0.0,0.9948836779152952,0.0,0.0463713646667535,,0.0426752498792811,0.0,0.2040487772716988,0.4883559085071264,0.0,[O-][S+](C(Cl)C(Cl)Cl)C(Cl)C(Cl)Cl,1,3.620288778,74.99999992672657
1190,0.9965230852917564,0.9361524147486352,0.0113541439854312,0.2758487553502395,0.4386921848738424,0.032587057488373,0.0117091731103108,0.0101390340728975,0.352995943798975,0.5008374065013115,0.050071307051418,1.0,0.6407236650330715,0.3565306467403938,0.210428863401857,0.94668239419658,0.0119117249191058,0.5512506401686754,0.0103015391246565,0.0,0.9966166633016156,0.0534290731485759,0.0304741703953567,,0.1578272880352551,0.012526341759891,0.0608763077728059,0.4131886022523611,0.1507269510614239,Cc1c(C)c(C)c2[nH]c(C(F)(F)F)nc2c1C,1,3.620825036,57.99999993415724
1191,0.4425989749015222,0.7082265193806622,0.0208238484530572,0.3047161963736532,0.4391549375997094,0.0471633897729119,0.0065850433419775,0.0254887345313112,0.3488704354082512,0.3933779839931055,0.0963203294788042,1.0,0.5021645535956808,0.3614201692516773,0.1233396589916948,0.970283743958646,0.0,0.4094955410327556,0.0188933388408972,0.0561790697707233,0.8568312009995765,0.0,0.0247561100178418,0.0733886307630857,0.0029014175528941,0.0,0.0348577459548065,0.4878635274696385,0.0,CCCCOC(=O)CCCCC(=O)OCCCC,3,1.4121784869999998,10000.999991903645
1192,0.575253384235417,0.7628576720239888,0.0234763158415645,0.2981324298815024,0.4663692645942658,0.0363584774466237,0.066027400387969,0.0217219774964949,0.3472391318206496,0.4062571760767748,0.0197823962175663,1.0,0.64541225920677,0.3572104422817438,0.2470788648025286,0.9497184733263564,0.0059250464290919,0.4473509822013261,0.0212999048149278,0.102052954277085,0.8558281260782862,0.0481359402593943,0.0301801398139363,0.1827834191470976,0.1006760931247513,0.0285752511226674,0.2040017862365014,0.4879126417850674,0.0669458232908781,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,0,4.033623283,26.99999997238596
1193,0.4394264094987972,0.935202481929956,0.008008867950672,0.2663870055177122,0.4180844812990308,0.0126340903972739,0.0099364795875185,0.0108867060429725,0.3418097472982638,0.2700195132981063,0.0871203979564932,1.0,0.4236643604650539,0.3583404299112058,0.1219957366230881,0.9553959804655312,0.0055595223406923,0.6043920036197108,0.0072663924857671,0.0,0.7121629491895272,0.0,0.0056552935504084,0.0640185768731545,0.0036267719411177,0.0,0.0347353808812827,0.4883122290681451,0.0,C=CC(C)(O)CCC=C(C)CCC=C(C)C,3,1.620597405,5327.000003926934
1194,0.574966970494238,0.763687157970133,0.0231714800372137,0.2832696150051755,0.5649800053639412,0.0237243870493498,0.0123670522392277,0.017779391578312,0.3488882283811448,0.4084178348766044,9.134120781371808e-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)=C12,2,2.268101448,2376.000001419989
1195,0.6024113170311682,0.9413731307345632,0.0805360359468714,0.0320241081023988,0.5440885452689996,0.1005394947351465,0.1359580800846423,0.0553353756025087,0.3449565383230548,0.4657701341728906,0.0234540235641646,1.0,0.7955011218161581,0.357448845200338,0.2986005349261751,0.8461020226820289,0.0532593949658242,0.5280050790941817,0.0790898151972844,0.0,0.8561260033776126,0.0546060282198351,0.093261200265741,0.19846498119553,0.104507068883889,0.0237501420261397,0.174561082879528,0.4878236837962278,0.1701530619760147,O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1,2,2.126572021,3500.000000897359
1196,0.5744512779834741,0.7519867126230174,0.0038480571666105,0.1188467369990919,0.5012709232491105,0.0,0.135645808927039,0.0567894305415244,0.3548423401494932,0.3293586601537804,0.0240132426254404,1.0,0.5394396130767601,0.3574209379195842,0.1952536927938887,0.8492503996368307,0.0,0.4939316737838958,0.0125787970762019,0.1859916993128832,0.7138486604689449,0.0454250679797629,0.0289321053543458,0.2129942788955011,0.0479013483916122,0.0304256503950077,0.1745017010826475,0.5355191993008248,0.1723069179352249,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,1,2.831880008,499.99999988860515
1197,0.5772891227068941,0.937422669865964,0.0815693105564242,0.031269456137099,0.5004394080091442,0.0836879647390972,0.1357456379057889,0.0652016766478398,0.3487732932857407,0.5314499448762046,0.0363019469481683,0.7821548198052379,0.7925875433250934,0.3598676393353781,0.2219716633734504,0.8696085247729696,0.0441984928101157,0.5047842325232772,0.0775309351484347,0.0,0.8557247384677509,0.0798784374079294,0.0885416348613836,0.0645093520262892,0.145825207000516,0.0328482966367709,0.1650846322654326,0.4879595823961979,0.2642228342927065,Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1,3,1.560129914,10000.999996084212
1198,0.5740449013014952,0.7568503781746198,0.0190027514400522,0.3071677817370395,0.4819973254609581,0.047020697610018,0.010997985634725,0.0522715696131,0.3491187585939168,0.406728532678479,0.0379892600421372,1.0,0.5595048250491095,0.3572005637866565,0.161864024162674,0.9496806247399536,0.0,0.3753473828188582,0.0172410696646971,0.0811672995092941,0.8556937112172613,0.0195248289056211,0.032097619577363,0.141144944399016,0.0800105242442989,0.0217416509065498,0.0348129027068944,0.4879982315346827,0.061805444635248,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,1,2.8749058780000003,410.00000020951785
1199,0.4429547524306836,0.7500993336703294,0.0312357726795858,0.3109088929297421,0.4952386073007352,0.0707450846593678,0.0111545535730116,0.0382018140883105,0.3488742371494683,0.4598447036623645,0.0584224106444807,1.0,0.5477532620785761,0.3570628343130442,0.1784766648146679,0.9490914844601824,0.0243330351399607,0.4132119264739378,0.0283400082613458,0.0,0.8571698455474737,0.0084593446035109,0.0374143572146237,0.1764217380234207,0.0628104440521866,0.0060459814369954,0.0348769292759733,0.4878617769790145,0.0,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,3,1.681737291,6999.999992285155
1200,0.5915530483963669,0.7051498541332897,0.0165878184445456,0.3389519508312259,0.2933363230902311,0.0119687072536806,0.0039760585677515,0.0185858902474897,0.3418360415341143,0.2542510958282493,0.0205244918101572,1.0,0.6459937053042618,0.3637080360500377,0.1166336614016986,0.9817070215125197,0.0,0.5706503596913749,0.0150500170614751,0.0,0.8586472636521338,0.0,0.0250951796219719,,,0.0,0.0349017325858417,0.4858634806744432,0.3072142396521741,CCON(CC)N=O,2,2.072382262,999.9999997049919
1201,0.5884573048413004,0.7405432187015144,0.0249609057978186,0.2969291782093383,0.4257229831059465,0.0238309007783555,0.0660272860898383,0.0176445706815689,0.3491476019229528,0.4701994998156537,0.0103079165089854,1.0,0.747946171805917,0.3574491083518863,0.2827193295764214,0.95092925397423,0.0059250464290919,0.5337610294932675,0.0226468633824823,0.0,0.8568421014313046,0.0371586135575888,0.0384377662071604,0.0716228082723558,0.057990000852459,0.0152625813097656,0.2040017847120794,0.4876759219009225,0.2365709389826233,CC1=NOC(=O)/C1=N\Nc1ccccc1Cl,1,3.276,125.87239878707699
1202,0.4413920448175057,0.937501750665171,0.0067578534808685,0.2438633555284885,0.3634467674371058,0.0118621935246749,0.0102244737165626,0.0064171610508044,0.3418332238767999,0.3414000625488022,0.0394734512273189,1.0,0.460981492267459,0.3579749271409831,0.1594635129772204,0.953571893333188,0.0,0.5388448646833239,0.0061313553995079,0.0,0.8546117871435475,0.0988640588300334,0.005767851514969,0.0943418529746222,0.0239506741958061,0.1398049627872524,0.0348049538931056,0.4880212533263889,0.0,CC1(C)C2CC=C(C=O)C1C2,2,1.815,2300.0148958133623
1203,0.5752746072987704,0.9379928022991896,0.0224034521665116,0.2289924464646972,0.5639636514597609,0.0353011962482369,0.2091796352993132,0.0544191194613033,0.3491109615346355,0.4256208900942901,0.075043288940179,1.0,0.5965586394539955,0.3564180557036369,0.2049022469315748,0.9460169835110228,0.0055595223406923,0.4151090463299541,0.0203265027567751,0.2892818288896534,0.8565448289053728,0.0842138424224547,0.0462861413835986,0.3624634308664385,0.1288999514902183,0.0410870211606422,0.5908965450410686,0.4879383619266374,0.118435147961133,CCCCn1cc2c3c(cccc31)[C@@]1(OC)C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1C2,2,2.818287766,800.0000004967685
1204,0.4422528797509237,0.7299703142979816,0.0147667214315406,0.3173337735782635,0.3345486504632187,0.0244962839219488,0.0094459261358215,0.0112589689847476,0.347333039830487,0.4149843285370302,0.0489479309358998,1.0,0.499055807033069,0.3586066604094686,0.1308306214778949,0.9566111438510412,0.0059250464290919,0.5853843880775127,0.013397747885275,0.0243809785274503,0.8556584501588929,0.0,0.0112591992271959,0.0508803414741729,0.0145070877644708,0.0,0.034838542915234,0.487953040838421,0.0,CCC/C=C(\CC)C(=O)O,3,1.4,5661.004343836622
1205,0.5742947336501969,0.7436511465057599,0.0197351491518042,0.1176938845064922,0.4573585120909456,0.0354438884111308,0.1356454357420137,0.0544423719804416,0.3488857088425878,0.4239938297053491,0.0466609714865643,1.0,0.6477877892509233,0.3598943846858516,0.1753068212576902,0.8493259706157065,0.0,0.4137890573904478,0.0269930496937914,0.0308318529378149,0.8565805611390194,0.0411099778889712,0.0394170116706952,0.0972911196527663,0.0387730376799495,0.0590689645800446,0.1745016985752027,0.4879127736209877,0.1433100711632398,CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C,3,1.443176712,10249.999991717552
1206,0.3462791354207339,0.9596710626167582,0.0,0.23526710957295,0.4681165590460939,0.0,0.0664283221911439,0.0099170311234278,0.3542375742076353,0.3944966224383013,0.014475869912519,1.0,0.3896827263819437,0.3589096630838698,0.6129033058179216,0.9572770402400032,0.0096760663886538,0.6666400298238537,0.0,0.0,0.6125157940651229,0.1326236900531343,0.0582449113904959,,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,2,2.389683366,1934.9999998862402
1207,0.5769603846189162,0.3049049991972882,0.0094182386824758,1.0000000000000002,0.0,0.0,0.0006763141751804,6.257541731269304e-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,0,3.431781772,10.00000000988095
1208,0.5753829433364441,0.7619919502221894,0.0450206852867237,0.1183957586993262,0.4677868639558766,0.0489925678438977,0.1356454468796989,0.0584628215851673,0.3417457921269702,0.4435978652778224,0.0377045891671313,1.0,0.7107862294235286,0.3591921828736829,0.1977852006701516,0.8493139615798108,0.0178577838079798,0.5200150071293709,0.0499344480163789,0.103347372131016,0.8558352176445158,0.12652023021937,0.0493731742822089,0.0893241690388952,0.1414370033936652,0.0841005070985073,0.1745016985259681,0.4879096381857489,0.1840338583896493,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCNC=N)CC12,3,1.601120901,7499.999994190934
1209,0.6024060740510147,0.7399748635360265,0.0354915972208475,0.3436823348675554,0.4253779646950463,0.0,0.0107013324265907,0.0051008047451051,0.3545260380770188,0.3683026899626186,9.134120781371808e-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)n1,1,2.654934822,471.9999997044924
1210,0.9972751614085568,0.9744891762494016,0.0252103169104693,0.0303882961847697,0.500845255188122,0.1421693899221506,0.1359125323457315,0.0629068182872609,0.3416741507769473,0.578909607608589,0.0344369788524958,1.0,0.852369936108854,0.3596653478921961,0.2436293923554022,0.8464613141590157,0.0563047838375533,0.4157130898912116,0.0258831558341265,0.0860446844030801,0.9972752864776284,0.0,0.0883578830712268,0.0213118718430335,,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,2,2.174606872,2751.0000012951305
1211,0.4428190616973368,0.9378774916253344,0.0177200657178487,0.030739835168124,0.5133575961694542,0.0448711045117825,0.1357305934300666,6.257541731269304e-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,2,1.978011368,3875.000002480341
1212,0.5742275725438797,0.9390524671546976,0.0297986896019319,0.2515269742323112,0.4256128966142165,0.0355865805740247,0.0093004817088242,0.0181022980909506,0.3489078955945563,0.4151689011886856,0.0402155468199098,1.0,0.6233872050222783,0.3588088512626099,0.1724180366497342,0.9576630088858628,0.023088001890271,0.5542768193755379,0.0270361523679531,0.0,0.8560122222637611,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0034008645583099,0.0348248179220511,0.4879709926482026,0.1548099756474008,C/C=C/C(C)C1(CC)C(=O)NC(=O)NC1=O,0,4.05,19.987193538587388
1213,0.5740528982673119,0.7375520368278552,0.0080405392030721,0.3336710264080509,0.3999681032158046,0.0118621935246749,0.0111583273620071,0.0242192931670989,0.3491444738784669,0.3622026091507382,0.0307410671113289,1.0,0.5163128600218585,0.3570510391976035,0.1622586726033041,0.9490751861915642,0.0,0.5011758130909869,0.0072951276018749,0.0816021877400204,0.8556555643255254,0.0115556796277628,0.0128637443584397,0.1052370030128349,0.0239506741958061,0.0060459814369954,0.0348051322340829,0.4880208293949581,0.0939725382070047,CCN(CC)C(=O)c1cccc(C)c1,2,1.98323956,1988.0000002048341
1214,0.1362804896798664,0.7110944592537171,0.0,0.313243316287702,0.4063198670395502,0.0,0.0102426741632397,6.257541731269304e-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,3,1.51444002,6250.999994643225
1215,0.4415115203478368,0.9378560778559468,0.0104119242265286,0.0231900410653633,0.3353426763023782,0.02248664393561,0.1391806261347913,0.0198026095401539,0.3513583479366224,0.3700911080742872,0.0292568759261472,0.8956670431283968,0.6232315990926365,0.3619172455116377,0.134499690451623,0.841423943702862,0.0065219749053461,0.5192887130569026,0.0220577935022718,0.0580604967142364,0.8541504389599703,0.0,0.0252783066943203,,,0.0,0.1745779980740455,0.4881447824631476,0.0,CCCCP(=O)(OC)SC,1,3.544604615,52.00000003182858
1216,0.4427931113385968,0.9423169382541292,0.0295334428630812,0.0308263975376715,0.4374658440910969,0.0460947033651232,0.1359643788163945,0.0188962247629229,0.3468936184278736,0.407368291475277,0.0145387629168595,1.0,0.6371042916026018,0.3574551643661857,0.2709314966208369,0.8450166498850423,0.0097643157379881,0.5283514614423637,0.0298054991828451,0.0,0.8550214961467265,0.0219780219780219,0.0307712036001176,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745494781718641,0.4879646710044042,0.0,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,2,1.783098813,4124.00000413083
1217,0.5770273499305352,0.7194988029674474,0.015309091628892,0.2988205026051514,0.3207102610655415,0.0,0.0661042921770939,0.01517726340069,0.3545202965712821,0.3797808158649599,9.134120781371808e-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)n1,1,2.742045066,334.000000089821
1218,0.9956563797878196,0.7671155989344656,0.0138126249529879,0.2922261343220014,0.485728075261043,0.0108623524961243,0.0118665425229793,0.0097176174564247,0.3490462580817026,0.4486343786746742,0.039656327758634,1.0,0.595366943573847,0.3565280995006164,0.2307289396187321,0.9466621331243475,0.0,0.4793731888123347,0.0125321025125267,0.0743337573449488,0.995192618369904,0.0386763858287578,0.025976281148718,0.2356766940127637,0.1345090440293275,0.0140026465988907,0.0608287794160468,0.4132595903216683,0.1213110816962342,Cc1ccc2c(-c3ccc(F)cc3)nc(=O)n(C(C)C)c2c1,2,1.994676349,3000.000002778768
1219,0.4440653909164447,0.9398500381224784,0.0288327164037292,0.0333538571834007,0.4330950396721328,0.0541594070442354,0.1358613116806899,0.0265319034814013,0.3457212410734718,0.5125908143806177,9.134120781371808e-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,2,2.649936276,720.0000007249068
1220,0.3469158410714004,0.9349718499339584,0.0,0.2401903266493036,0.3797741289793526,0.0,0.066554269921263,0.009840400778366,0.3524241179129894,0.3002573008496261,0.0720089151781396,1.0,0.542225021913846,0.3611375518498592,0.1886842414969987,0.968995245670465,0.0037644165305748,0.7279661887219886,0.0,0.0257235867297421,0.5706552966691077,0.0,0.022382942369377,,,0.0,0.2040351264774607,0.79201831847343,0.0,ClCCCCCCCCC(Cl)(Cl)Cl,1,2.856743583,369.9999997030995
1221,0.5751582234631634,0.7301623702417862,0.0051901264870642,0.2761109393412951,0.5324036029796719,0.0230189902985977,0.011292382755044,0.0067413735579888,0.3527059228247969,0.4493023526048664,0.1419238659615209,1.0,0.4530999257489377,0.3570261357776341,0.1491264058224085,0.948964407356934,0.0,0.5082060177800307,0.0047089671521703,0.0819812683068584,0.8533596319455234,0.0199841225153863,0.0141983467740473,0.2618302329187141,0.0349164124699611,0.0352416337297921,0.0347526187754518,0.4882402491350234,0.0478697162674224,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.198242385,250.00000009996293
1222,0.4422537277603255,0.7432785672732394,0.0147667214315406,0.2842553585537896,0.4267766396360848,0.0244962839219488,0.0114404995268014,0.0112589689847476,0.3473819341279486,0.4113401216314049,0.0088237253238037,1.0,0.5049650571239144,0.3569821216405199,0.2441408048257795,0.9487446977589676,0.0117990747112911,0.5817728568531539,0.013397747885275,0.0,0.8556559091677757,0.0103605389184842,0.0114112463458498,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.0348385714894913,0.4879529600170659,0.0,O=C(O)C(c1ccccc1)c1ccccc1,3,1.5833338419999998,5539.999998422582
1223,0.5761521912687619,0.7530738210159399,0.02182149290366,0.319822403997874,0.3733901107612262,0.0126340903972739,0.0085574770484413,0.0215585277482126,0.3490675841767728,0.4451730515990957,0.0301818480500531,1.0,0.6335518595653682,0.3593197516182118,0.1703984939280895,0.9605385790076612,0.0,0.4799727629338758,0.0197984949982938,0.0498191036720149,0.8557073272177432,0.0181055276248427,0.0253227736442251,0.049503025134046,0.0217606316467063,0.0031415841091483,0.0348068260880453,0.488010376101631,0.2159011690647892,Cc1cc(C)n(CCO)c(=O)n1,2,1.646,3800.280588080876
1224,0.4422693066654162,0.7078150821181327,0.0104119242265286,0.320248029960674,0.3495909769276073,0.0235816948864559,0.0088295648481531,0.0127756549743119,0.3490253067602413,0.389403817169803,0.0489479309358998,1.0,0.4885847442194082,0.3591705994445606,0.1268238219964547,0.9594537909827258,0.0,0.4106532725540626,0.0094466694204486,0.0280895348853616,0.8565174094238526,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.0348392632009891,0.4879543820286152,0.0,CCC=CCCOC(=O)CC,3,1.31868927,7499.999999097604
1225,0.6045470040381009,0.7484041333854082,0.0201666699657554,0.3368087744951251,0.4402215769680472,0.0126340903972739,0.0111002442189647,0.0203817662843466,0.3544960595448722,0.3795361277701895,0.0103079165089854,1.0,0.6080663007311323,0.357195890070539,0.2541743179730817,0.9497969902156004,0.0,0.5215293691242234,0.0182970851816597,0.0,0.7428467297540541,0.0516467091166395,0.027231453334884,0.149599524358319,0.0534730385728846,0.0193352520394021,0.0347354152409669,0.4883120615454819,0.2361579334377276,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,3,1.3526667280000002,9999.999993143689
1226,0.5736001133776176,0.93497439007647,0.0164255032759951,0.269586257257704,0.4732011492961334,0.0243535917590549,0.0110474076859828,0.0302891070363233,0.3532107827774644,0.3396475252156811,0.0945514674186165,1.0,0.5007634289125196,0.3571982151724751,0.1405289745217875,0.949771311826337,0.0060587090966886,0.3833296588527307,0.0149027495914225,0.0528631719455289,0.8536012285209869,0.0188198835219952,0.0190534359276488,0.1851537555092002,0.0391923478606474,0.0217539019827372,0.0347572498388024,0.4882128368052428,0.0577227037245227,CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1,2,2.362451182,1264.9999994741895
1227,0.5736614916172316,0.9349713319149454,0.0150636394227914,0.2696066750621918,0.3327782176933869,0.0,0.0067978395063239,0.0188937847797926,0.3524240990195488,0.2157113623804472,0.0578631915832049,1.0,0.4516183269953444,0.3610530081599483,0.0790390110326216,0.9688095484124098,0.0,0.6397165182807063,0.0136671395987859,0.0242314524902392,0.5837615477582285,0.0,0.0120855086845904,,,0.0,0.0174621750462023,0.5356686815450259,0.2274872599520465,CC(C)(C)NCCCCN,2,2.25066693,809.9999998698563
1228,0.5788720289314766,0.9430191729241753,0.1813812624952987,0.0320172763082213,0.7013866088855355,0.1925430518655681,0.1361256519484374,0.1354263274519631,0.3449565233660265,0.485377575117646,0.0842999075396383,1.0,0.7863368163982574,0.3568426020068816,0.2518173466148106,0.846086905747414,0.1125126670042614,0.5036200841477907,0.182626030423304,0.164288744619897,0.8566427389225478,0.0671487287638205,0.2276756905368507,0.5391551144466525,0.2834124175282269,0.0258108152351655,0.1745987472354597,0.4878236837931192,0.2072495582745606,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)n1,3,2.069350837,10001.000005255491
1229,0.5734010945899912,0.5084062396768333,0.0206021496862566,0.3022132364865503,0.2904098105702824,0.0,0.0064470898082288,0.0132945681030514,0.3524253841525919,0.1999017293165247,0.0379892600421372,1.0,0.4632243813706226,0.3614496423675149,0.075106407254544,0.9706413824338226,0.0,0.7404728470692474,0.0186921930281424,0.0,0.4281616839785039,0.0,0.0113226712470995,,,0.0,0.0174343828445192,0.5357255774110496,0.2664103270870908,NCCCCCCN,2,2.100034326,922.9999995566828
1230,0.9965232524475798,0.936150755275604,0.0080405392030721,0.2754215960796403,0.4649646635238892,0.044449251013048,0.0111708215257454,0.0307100056918795,0.3490951583890961,0.4641036693140558,0.0383705405650645,1.0,0.6255879225898815,0.3570657501007942,0.1912069671360715,0.9491333753179042,0.0116527067245972,0.528052504071489,0.0072951276018749,0.0788598696875671,0.9966170931480892,0.0130729454240012,0.029934815150691,0.147856922517392,0.0391923478606474,0.0232531462657987,0.0608763231156632,0.4131885038248306,0.0678288453071069,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,2,2.735156168,525.0000002132646
1231,0.4399796889830949,0.5133468683515549,0.011662938696332,0.2988614617407723,0.4170727051215954,0.0243535917590549,0.0071353804815103,0.0252610819904528,0.3524254231372969,0.2852596982745814,0.1050527135947942,1.0,0.4369034897228574,0.3609926043078889,0.0929819136784491,0.9683666581243714,0.0,0.4963469059285667,0.0105817065067078,0.0289035036829259,0.8532393920745829,0.0,0.0121954253800686,,,0.0,0.0347571423237654,0.4882129139781742,0.0,CCCCCCCCCCCCOCCO,3,1.546226095,6549.999997407037
1232,0.4407385443112213,0.9384676451582128,0.0153170094419921,0.239718375191299,0.5446773319047807,0.0360730931208359,0.0105250468068524,0.0300944064147683,0.3545228876366543,0.3091117026894866,0.1527812092901872,1.0,0.4579877125762187,0.3579485888617936,0.1424154694817049,0.9534766107015952,0.0,0.5073639315402957,0.0138970205276485,0.0539789362881981,0.8545156654044305,0.1530143168827116,0.0196371588427104,0.3355227859090211,0.1370104488274741,0.1148890722575267,0.0347871174832693,0.4881659331967248,0.0,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,3,1.714570735,7999.999994474926
1233,0.5740767236360258,0.7051132433253049,0.0115837605653318,0.310835469470246,0.3145321247483804,0.0,0.005057890075424,0.0314798062343212,0.3524256740174371,0.2102226408400342,0.029998971518738,1.0,0.45710978944275,0.3626615345086278,0.0772911871312538,0.976710698927599,0.0,0.5391367796484281,0.0105098687164382,0.0,0.7118599201782755,0.0,0.0126104654290137,,,0.0,0.0175038066235652,0.535573186635978,0.2637428843303781,CCN(CC)CCCN,2,2.275878624,689.9999994193855
1234,0.4450419774925607,0.9368196822981264,0.0942576060492091,0.2530966077247598,0.6560553439910222,0.2238120631769907,0.0077100102863725,0.1237746773371619,0.3468281047644659,0.4521404989853178,0.223992786924506,1.0,0.5617696260436725,0.3612378209878125,0.1607614011081818,0.969286998833007,0.1567167854271659,0.4129486026339564,0.085519297426411,0.0605793367357737,0.859138725178374,0.0573148745997443,0.1207394872066807,0.1643641379105283,0.5783147572842285,0.0282641158685222,0.0349957014444985,0.4878629948344329,0.0,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,3,2.228870846,5000.000001457664
1235,0.5761349340877111,0.7709941005698971,0.0138126249529879,0.2957422810403267,0.4771205762613129,0.0,0.0660679606451976,0.0097176174564247,0.3490968750474797,0.4347900201864959,0.0205244918101572,1.0,0.6547314070412283,0.3568702055838618,0.2927968549692496,0.9481494796819682,0.0,0.4842537116997822,0.0125321025125267,0.0219728006738215,0.8556887758042705,0.044481690124344,0.0319725601728863,0.188002872482175,0.145717860393964,0.0131926386771424,0.2040105788122924,0.4880198620947451,0.1276128446125752,Cc1cc(Cl)ccc1-n1c(C)nc2cccc(Cl)c2c1=O,2,1.959982593,3500.000000085567
1236,0.5747824640692889,0.7158229517686779,0.0354520081553474,0.332130208379127,0.4437918455714824,0.0471633897729119,0.0095637631003817,0.0316687075657957,0.3488289836594166,0.4618631043626796,0.0195893969975152,1.0,0.6737143377755582,0.3584372721271073,0.1903870256658176,0.956118508145661,0.0120961246183141,0.4355485845809126,0.0321653705932005,0.0616637058756298,0.8568400504379067,0.0103605389184842,0.043774961170911,0.0934438206656697,0.0222338363809502,0.0046831970833925,0.0348579255774359,0.4878627647325484,0.1997399121633367,CNC(=O)OCc1cccc(COC(=O)NC)n1,2,2.313658061,1230.0000012792295
1237,0.575172320276468,0.7732124966594403,0.0227755893822126,0.2981305730943831,0.5517939343566963,0.0471633897729119,0.0660276956458275,0.023872337137212,0.34888826883136,0.4079795757831878,0.029998971518738,1.0,0.5949516878382859,0.3566199806457492,0.255718715183157,0.9469823756677336,0.0059250464290919,0.375138173936296,0.0206641403710421,0.0947845238820134,0.8566936054742416,0.0783446714432806,0.0382904270134658,0.3843505860244142,0.1984951794527098,0.0377800004231089,0.2040017908859883,0.4879093130665083,0.0441656125976662,COc1ccc2c(c1)c(CC(=O)Oc1cccc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.65997244,97.99999991632166
1238,0.5753277242184096,0.7424317407848829,0.0144262554682396,0.2858926298526084,0.4653356132729089,0.0118621935246749,0.009293041811937,0.041981125347566,0.3490454951300198,0.3407916207964792,0.0673376712917858,1.0,0.5393390532923363,0.3586793156213416,0.1518349472180331,0.9572956547854188,0.0,0.5164303176005607,0.0130888453871158,0.1102625256319485,0.8556516241654558,0.0115247779118753,0.0271954550747604,0.1196075422060594,0.0217606316467063,0.0226148550223327,0.0348051522627322,0.4880206977646547,0.2013402170660482,CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1,2,2.329704711,1288.9999990682766
1239,0.5818470190166714,0.7605836029672433,0.0354401314356974,0.2889219591099438,0.4817013588149758,0.0243615874488421,0.0110472390310044,0.0232483710786242,0.3468508420700089,0.4931004137468557,0.0686389859456524,1.0,0.6211821317115537,0.3571401402878461,0.1648889991269147,0.949633716154955,0.0097736152339144,0.4925894968668398,0.03215459492466,0.1103412035345119,0.9953576675438872,0.0112791261380146,0.043629096805186,0.1298975551482263,0.0737783374074686,0.0045344860777466,0.0349775859611086,0.4852275402298803,0.1780825181705584,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],3,1.615411319,7499.999994489014
1240,0.5735983152270181,0.7042389400441845,0.0127714325303351,0.2871841843762723,0.2920513742951754,0.0126340903972739,0.0060858570511101,0.0246270885617753,0.3524257668702757,0.2523168569432194,0.0389142321660431,1.0,0.5070753432179701,0.3617198920313657,0.0827229473008556,0.9720318422893978,0.0,0.6561438392984615,0.0115874355704818,0.0550633054280542,0.7110139388536288,0.0,0.0120558607343437,0.0213118718430335,,0.0,0.0347353015168935,0.4883122483166089,0.1506976248503435,CCC(C)NCCO,2,2.008200126,1149.9999990523372
1241,0.4414338270836755,0.7497204462560062,0.0104119242265286,0.2892432387890758,0.42994351697722,0.0235816948864559,0.0112733749534346,0.0059087712177403,0.3491933361135582,0.4009725823141937,0.0090982735100735,1.0,0.5049266387897957,0.3571587915731319,0.2738558005214087,0.9495832084775808,0.0060587090966886,0.397621027525348,0.0094466694204486,0.024338748829441,0.8556697495433055,0.0499856593337726,0.012881115916352,0.1920429937454242,0.088255949006193,0.0262564168272084,0.034807202145071,0.4880090809574159,0.0,O=C1c2ccccc2OC1c1ccccc1,2,1.845577567,3000.0000012460487
1242,0.5753236932804746,0.7404509977498597,0.0349531859300461,0.3190983293154676,0.4827184296798231,0.0355865805740247,0.0113847629166704,0.0185009350145377,0.3411460484619748,0.3794143918725754,0.0095658209163945,1.0,0.6478913480918164,0.3570110752805304,0.3125225568337473,0.9489524767938096,0.0,0.5616039286276179,0.0317127925145022,0.0,0.8560569478091579,0.0230495558237507,0.0368271001243508,0.2319232399800466,0.0447012572688559,0.0112819549522427,0.0348250172640438,0.4879687195385899,0.1681490850413422,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2N=C=O)cc1,3,1.464246364,10001.000007818877
1243,0.5769787576648058,0.7043270295955435,0.0141808032621389,0.2966794821897495,0.2393144360165433,0.0,0.0054507866930114,0.0132945681030514,0.3253489624129287,0.3162883162540702,0.0192231771562905,1.0,0.5372881108321136,0.3620308545425334,0.1287538410077898,0.9744074815019712,0.0,0.5074883962219168,0.0128661482372802,0.0,0.7230430365242343,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0177832885270007,0.534875124773084,0.3647892800652634,CNC(C)C#N,0,3.243668352,48.00000001214756
1244,0.574894211821259,0.9375184996019282,0.0160810784061442,0.2307638372169675,0.3599949460183251,0.0237243870493498,0.2091826797883659,0.0256674832430969,0.3489207248199524,0.4196449561360162,0.0286976568648714,1.0,0.8336334216138473,0.3611650505819384,0.2904037201832078,0.969206657029443,0.0114842547810008,0.5563135545380509,0.0145902552037499,0.0,0.8558536419595988,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0366989667211968,0.5909053222516002,0.4879712927176768,0.234796002850335,CC1(C)C(=O)N(Br)C(=O)N1Br,1,2.810826823,441.9999995926251
1245,0.5735996218532724,0.7482589696300884,0.0193788475623032,0.2833565862806205,0.5069277002590276,0.0468780054471241,0.0114509777232308,0.0354273236551427,0.3524439428430114,0.3882137801542573,0.0279555612722805,1.0,0.5584764713424015,0.35698125786097,0.1862691761250893,0.9487035745211296,0.0,0.3761202285818757,0.0175822991684775,0.0264315859727644,0.854139260949627,0.0385583542635208,0.0321369299710431,0.2704890152397775,0.1224792750576741,0.0176244198658647,0.0347871278242704,0.4881693287305163,0.0516643737611147,COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC,2,2.690731338,699.9999995201293
1246,0.5756275930124046,0.7397120497722276,0.0061758942180169,0.2928133317693808,0.4472441443612119,0.0,0.0660856983632125,0.0241469542906377,0.3526405214026659,0.3427739435002856,0.0482058353433089,1.0,0.581879454895872,0.3574446945397937,0.2050432794489861,0.950764143153567,0.0,0.477776310237537,0.0056033476410265,0.085352973795941,0.7186161726435475,0.0307832033890681,0.0259010553624535,0.1384459588995475,0.0349164124699611,0.0250985545021382,0.2040106043773273,0.5352824425696069,0.148677109991849,CCCCN1CCC/C1=N\c1ccc(Cl)c(Cl)c1,2,1.971,3049.1369454212795
1247,0.5959614846280166,0.9368252860642888,0.0246679467131178,0.266602842561458,0.4955801287122841,0.0343675026457437,0.066027435565025,0.0278369569070141,0.3526826964472281,0.3995997315663269,0.046986069655661,1.0,0.6856508690341393,0.3567624107344812,0.2397515472330931,0.9475553934017334,0.0057442031551818,0.3764594505349266,0.0223810635584849,0.0455362232165648,0.8558068039540078,0.0749400286151839,0.0471142655795045,0.1750399678063911,0.0491289163391381,0.0346100408244267,0.2040017874505386,0.4879883605106774,0.1685880865725938,CCC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1,2,2.523453805,999.9999990240557
1248,0.5741861170426497,0.9363791772031854,0.0526376214889447,0.1159549531747808,0.5070045177104988,0.0608547613685726,0.1356454558362736,0.0557635604566392,0.3472023044574449,0.4277791587095376,0.0622045333318389,1.0,0.7008961092454754,0.3572313381925829,0.2181543313322123,0.8493477942358513,0.0456887967347872,0.5215819166350718,0.0568452434403117,0.0207670701090875,0.8560065320170387,0.141335638245048,0.0558103990418954,0.1138613122938151,0.1501061030498724,0.1418175868499181,0.1745017014002389,0.48789931144368,0.1509068202143169,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,3,1.56273819,10000.999989454309
1249,0.5815750712572318,0.7459459763385947,0.0250875908074189,0.3337106691324016,0.3575046308747953,0.0248148841216949,0.0109663357004581,0.0102015890562109,0.3473412589144263,0.4655925817559834,0.0103079165089854,1.0,0.6711374319941064,0.3571959642121612,0.2327576593380426,0.9497968362066492,0.0048868076169572,0.5258286480302369,0.0227618038469136,0.0265388823119662,0.9952008188028426,0.0154168328399009,0.0238380998472931,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593744412524,0.4852874734120742,0.1141329674447581,Cc1ccc(O)c([N+](=O)[O-])c1,2,1.658740857,3360.0000038031476
1250,0.996523074824018,0.9361518284815188,0.0113541439854312,0.2286699572308551,0.4278298645993056,0.032587057488373,0.2091795290769939,0.0101390340728975,0.3530514513518746,0.5010517920463458,0.009205005846731,1.0,0.8725377813180039,0.357358285621034,0.4314770793096453,0.950121583969591,0.0119117249191058,0.5745202645990501,0.0103015391246565,0.0,0.9966165180357572,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965428678119,0.4131886406823528,0.1602667219631466,FC(F)(F)c1nc2c(Cl)c(Br)c(Cl)cc2[nH]1,0,4.58000215,8.783000003038774
1251,0.5741383442364401,0.939853575581518,0.0184524634296007,0.0320361665144012,0.4038671578366594,0.0311759196087684,0.1359277167728624,0.0453591168923047,0.3457769371515806,0.4250447053094845,0.0648267136390072,1.0,0.6386900489482835,0.3613764766516673,0.1502032867431872,0.8460228417765091,0.0100431069485116,0.5362710343316675,0.0197518004346186,0.0528631719455289,0.8554661377252248,0.0425742342187291,0.0319601814370104,0.095687069288953,0.0217606316467063,0.048532351185778,0.1745514622239808,0.4879655457676859,0.0959268946180079,CN1C2CCC1CC(OS(C)(=O)=O)C2,2,2.2803526730000003,1150.0000009620978
1252,0.5815855494696176,0.7458793594612807,0.0376808725430036,0.3340218947276701,0.3574748821040364,0.012180793724421,0.0107043339672905,0.0050394769050991,0.347341448195779,0.4430091455436709,9.134120781371808e-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)c1,2,1.686780925,3149.999999202993
1253,0.6042923104370488,0.9410150049574808,0.0211682733229082,0.0247588080082457,0.4383862331407048,0.0237128306735713,0.1365657663464153,0.028393228274937,0.3415924999977934,0.4826796282182156,0.0073150520623366,1.0,0.7293445437609094,0.3567969017396526,0.3041567172608325,0.836212195877701,0.0083573849124949,0.3972205114945126,0.0222158366408649,0.0723364118576339,0.8558454228460654,0.0252848276055164,0.0307330598477731,0.1444141341499461,0.0823457121221682,0.0097704595929938,0.2040283741676443,0.4880210749762041,0.1335132094006223,C=S(=C)(Cl)c1cccc2c1C=CC(=[N+]=[N-])C2=O,2,1.917664665,3199.9999985681166
1254,0.5769656302103254,0.7120946959573178,0.0094182386824758,0.2981299348535876,0.3393856085403106,0.0,0.0660272080442756,6.257541731269304e-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)cc1,0,3.481717738,49.99999998290718
1255,0.6027384601012329,0.7474230558431919,0.0791702131871177,0.289951965319458,0.6650646370145185,0.0711731611480495,0.0661520793603209,0.0478560985118442,0.3468507106497516,0.4302014973431676,0.0792213143094543,1.0,0.6906721337302417,0.3569831595087971,0.2665079530121438,0.9488354574891714,0.0469283455324042,0.524764709337747,0.0718306064905442,0.1921468326040015,0.8565447515903757,0.0763907104675627,0.1126048457391873,0.0,0.4809377300274067,0.0254783801387356,0.2040282259586978,0.4879708574881299,0.1640796788734645,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,3,2.087142279,7500.000006628123
1256,0.4411032354762541,0.9378630207775228,0.0109622122369801,0.021242509358444,0.43465284545366,0.0335766908642588,0.1429070173286057,0.0207608148477113,0.3513543758398726,0.468517724088807,0.0277482026646801,0.8792563290227504,0.6725262886002591,0.3570074307826003,0.2047888020991394,0.8269885518366104,0.006668792743928,0.4476289189007697,0.034083439593398,0.1352759526725268,0.8541108087141843,0.0166750357136659,0.0383937768816092,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1748349807285652,0.4882527274545641,0.0,COP(=S)(OC)Oc1cc(C)c(SC)c(C)c1,2,2.465920924,1000.0000003653943
1257,0.4410204643301527,0.9379699239570028,0.0109622122369801,0.0599279337969208,0.6127641830023569,0.0335766908642588,0.1355712563201108,6.257541731269304e-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)c1,3,2.03271074,5999.9999985032
1258,0.4399133037341141,0.935644413341598,0.00365407074566,0.252963195497873,0.3028510335937628,0.011719501361781,0.066024381085159,0.0193641792178506,0.3524658694710768,0.2898329447717887,0.0197823962175663,1.0,0.5567766273871486,0.3604802297962257,0.1471460036510835,0.965661630573646,0.0,0.4934155666702315,0.0033153140209407,0.0494128546500534,0.8532406600828454,0.0155408083777263,0.0121652932097559,,,0.0446262054154015,0.2040017804981165,0.4882404103597837,0.0,CCC1(CCl)COC1,2,2.373189563,570.0000001600803
1259,0.5756379264339844,0.7389983215243773,0.0061758942180169,0.2981275249342562,0.4589645590291848,0.0,0.0660274167625335,0.0241469542906377,0.3548183543475821,0.3217629231654829,0.0097486974477096,1.0,0.5543853131158842,0.3572591700393108,0.2437665746114303,0.950042313471923,0.0,0.4859826454402633,0.0056033476410265,0.103574988413842,0.7179767353438203,0.0346052354515135,0.0201118630866298,0.1945276070706831,0.0256924896526316,0.0261639408020706,0.204001785658845,0.5352841774817789,0.1412895977061795,Clc1ccc(CN2CCN=C2c2ccccc2)cc1,1,2.830529326,400.0000000185102
1260,0.5828577721859658,0.7392108578976776,0.0487737286961341,0.2598212247132714,0.4282655590881772,0.0725460872770817,0.0065280365359692,0.0483857791210966,0.3468283177147044,0.3948053435101336,0.0361190704168532,1.0,0.7230128656252518,0.361428889085995,0.2193511885863957,0.9703722354801316,0.0343326459450321,0.5029345959894829,0.0442520788060558,0.0,0.9953608830868902,0.0514538189353027,0.062818102845934,0.0554854058182344,0.0575264994862477,0.0337086887272966,0.0350437340270148,0.484704081610344,0.1567433726514354,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],2,2.4998416,747.000000802659
1261,0.5880270604326243,0.941203969475632,0.0310813753241354,0.0315779648439159,0.4558288089461052,0.0326887160952503,0.1359127287070427,0.0329641913214694,0.3468441966329263,0.4383464901056808,0.0262640114794983,1.0,0.7746244808521623,0.3574705826387505,0.2285608525929185,0.8463992907457271,0.0159353717681372,0.555002805079656,0.0312099279826152,0.0792362395844009,0.8557267002704586,0.016169280448253,0.0510511576356623,0.0879930585542454,0.011514283189158,0.0182132843724369,0.2040017882848882,0.4879330002081709,0.2023775849366529,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,2,1.869762454,4100.000001381007
1262,0.4426074115175866,0.7305792578640337,0.0208238484530572,0.3221207867497998,0.4632163029059807,0.0471633897729119,0.0111419774272814,0.0254887345313112,0.348888577155148,0.4237830892348989,9.134120781371808e-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)c1ccccc1,3,1.704279081,5339.999993898447
1263,0.5961299470782702,0.7636189522308384,0.0235634117856647,0.3100035185822072,0.5140870316727217,0.0244962839219488,0.0110860236616526,0.0206616962840889,0.3491286956088699,0.4058482419602012,0.0491308074672149,1.0,0.5732734243184133,0.3572498451849746,0.2091947733137226,0.949997851796944,0.0058633814946676,0.4312892079938506,0.0213789263842244,0.0800801536032634,0.8556576056091686,0.0514976657622134,0.0336486350998189,0.2441452749222556,0.0752348684251875,0.0297048208892991,0.0348064570697359,0.4880121871766139,0.1581381779804471,CCCCn1c(C)c/c(=N\C(=O)c2ccccc2O)n1-c1ccccc1,2,2.589,900.254207176038
1264,0.4422530218298603,0.7069586131441576,0.0147667214315406,0.2899081917275221,0.3318543912398896,0.0244962839219488,0.0660243803058135,0.0172029765039333,0.3473368216284627,0.3931999224359081,0.0474637397507181,1.0,0.5808767303977438,0.3612999724534602,0.1465505457645017,0.9697710286921194,0.0059250464290919,0.5803291037873797,0.013397747885275,0.0538131216151038,0.855653669979041,0.0,0.0168979363049079,0.0258710025613917,,0.0,0.2040017813297018,0.4879530469015586,0.0,O=C(O)CCCCCCCl,2,1.961241749,1800.000000239686
1265,0.1825354594644133,0.7718051207740864,0.0,0.2255744766266282,0.4970168068593945,0.0,0.2095121550614792,6.257541731269304e-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,3,2.191370801,6251.000002482536
1266,0.5772369437059066,0.9363808380547984,0.0446327124448227,0.1159545077509637,0.5344095535749861,0.0594112875862039,0.1356455105180566,0.0558142420498032,0.347199661268315,0.4293595527901792,0.0635058479857055,1.0,0.7373450131448354,0.3571177692690267,0.2575315838980802,0.8493474967445508,0.0396917525725229,0.4439334727090106,0.049582442844058,0.0451058189385285,0.8573418809655462,0.1685342419117262,0.0635891498112344,0.1139684776612719,0.2355173357149334,0.1517521480958179,0.20400179214737,0.4868961943925542,0.1362490575425419,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.764314646,7500.000000054961
1267,0.5956325279530186,0.9378579015897738,0.0211682733229082,0.0157234993087159,0.4232169467419685,0.0341039619379535,0.1437066575122147,0.0314241118355628,0.3513586120419387,0.3938955591861234,0.0187967514220974,0.8991589991800112,0.8279343395937605,0.363745715659873,0.2301125020869196,0.8234996138858653,0.0056513233957859,0.4080505850297237,0.0534868267452093,0.0622072743309023,0.8538045175375897,0.0155408083777263,0.0587779793153955,0.0233287394257254,0.0072535438822354,0.014866135620741,0.1749165983550697,0.4881756795789338,0.1583518798149266,CCOc1nnc(CSP(=S)(OC)OC)s1,2,2.594,764.9837624782112
1268,0.9965979950658708,0.9368276908445538,0.0160494071537441,0.2600242148505945,0.5372695382096392,0.0679456939064463,0.0660276166100827,0.0358721178429913,0.3490847399165943,0.467712679972601,0.0553677613907235,1.0,0.6760086601824051,0.3570350451928169,0.2278727783645834,0.948877183815699,0.0279717121296474,0.5276806544948631,0.014561520087642,0.1096917226253821,0.9966668172820168,0.0380127565606249,0.0478055721958832,0.2314512144351652,0.0385303263508566,0.0234492578876841,0.2040017905942586,0.4131276115714043,0.0463134959917405,O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1,1,3.357219225,194.99999999097003
1269,0.573247016806061,0.7270760942822935,0.0422375739820661,0.2848406837943328,0.4979289165474934,0.0599401723330797,0.0073163514639461,0.0294351383271993,0.3471983269784652,0.4217184425808093,0.1518658930764228,1.0,0.5362571227252151,0.360947713893043,0.1268980176998177,0.9681393920451116,0.0237721834495402,0.4779199872836007,0.0383218692193027,0.0561790697707233,0.8573868091416287,0.0,0.0352288906114027,0.1077693075924036,0.0316580526978606,0.0,0.0348794999070335,0.487831860765617,0.0436981251114478,CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)O,2,2.252235117,2000.0000002203014
1270,0.5740785550942047,0.7445854439927374,0.0235436172529147,0.3025370922366532,0.4591070752393236,0.0227906934468565,0.0116598196641916,0.0242192931670989,0.3473794915341447,0.4158550361963333,0.0381721365734523,1.0,0.5801824507269845,0.3566458813123821,0.1950528355961325,0.9470821910277624,0.0058633814946676,0.3816715341910168,0.021360966936657,0.052195141998033,0.8559768705571228,0.0476214186479047,0.0255903033954924,0.1717516202766619,0.0628104440521866,0.0330542889563101,0.0348178664038472,0.4879628191410358,0.1293502474036794,NC(=O)c1cc2cc(CN3CCCCC3)ccc2o1,1,3.014219705,249.99999974701288
1271,0.5740476361970697,0.7516243354499814,0.0085908272135236,0.2854716294770141,0.5168508209269338,0.023439002723562,0.0116496989198798,0.0210529477076623,0.3524453607766611,0.3485941871574621,0.0184810815636996,1.0,0.517219778092538,0.3568920294492547,0.2188256397090147,0.9483042274908452,0.0,0.3745233866079822,0.0077944002442484,0.0535126528546587,0.8537540566341656,0.0390496578112422,0.0202630398866981,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0347669233155069,0.4881715948535963,0.0553839889312034,COc1ccc(C2c3ccc(OC)cc3CCN2c2ccccc2)cc1,2,2.538375139,1000.0000009791103
1272,0.5763653031855258,0.7107579390525951,0.0129020764464854,0.1191773011744738,0.2393144360165433,0.0128832962891735,0.1356641838107993,0.0167489911328565,0.352411575021067,0.2813623147737921,0.0103079165089854,1.0,0.7104019331675041,0.363451546363271,0.1603833484953019,0.849031439545561,0.0,0.6335735705508512,0.0207934483935274,0.0,0.7288285616804084,0.0,0.017667736241168,,,0.0,0.1745026030297956,0.4877002451701856,0.1894812671319534,CSC(C)=NO,1,2.322888833,499.9999996654521
1273,0.5735997676980367,0.7107413209465,0.0120707060709831,0.0919121361135883,0.421850883020932,0.023439002723562,0.6409410281516841,0.0352562311607931,0.352425817742421,0.3110946286645241,0.0292500806086,1.0,0.58443518547327,0.3574515998351627,0.1671179984254433,0.4912721086804433,0.0094490188034439,0.5033847888592773,0.0109516711265961,0.1096715761566397,0.8539789684458454,0.0063445084526332,0.0264362802695602,0.0687970880728304,0.0036267719411177,0.0069812980203296,0.1399081205174998,0.4882009597830411,0.0793624977145631,CCOC(OCC)[SiH2]CNc1ccccc1,2,1.901986564,3000.0000012682913
1274,0.9956562260267549,0.7613244672684213,0.0147983926839406,0.2899169699062907,0.427618425109767,0.0345867395454742,0.0660917648275951,0.0120055346543455,0.3489151485268361,0.4309339973680564,9.134120781371808e-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)cc1,3,1.4150151009999998,10000.999997075594
1275,0.5959029119394057,0.9349818978471538,0.0296680456857815,0.2704749898725584,0.5426767755054865,0.0472699035019176,0.0112514449779451,0.0279280677788353,0.3490969676839607,0.4203643140821091,0.0589715070170204,1.0,0.5951862634141453,0.3570967875035148,0.206360989925309,0.949284831619994,0.0055595223406923,0.4157305493357772,0.0269176200140083,0.0308318529378149,0.8566681479542758,0.0519243031754663,0.0464013156051884,0.2105266940111722,0.067051759672184,0.0292730655803121,0.0348446867457205,0.4877171091763677,0.1243755685773449,Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1,1,3.102350254,333.0000002909957
1276,0.4410080337738591,0.7054446930291498,0.0109622122369801,0.0599295534566099,0.5194347955939683,0.0335766908642588,0.1355710570594472,0.020098969839341,0.3524210606970978,0.3525971143310198,0.1750845495178147,1.0,0.4632341036007011,0.3607653360508596,0.1015145465633702,0.8720939294446245,0.0085386108424209,0.5401692762554604,0.0148273199116395,0.0,0.8539664063266456,0.0,0.0276685296684041,0.0858321285973135,0.0031086616638151,0.0,0.1650565712305864,0.4882693823308511,0.0,CC(C)CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C,3,1.658056007,9199.999990591929
1277,0.5740487201641093,0.958543660957206,0.0412280528118133,0.2374899034785711,0.6066535685612212,0.0725742627303536,0.0660655117206641,0.0717447053836612,0.3488695137819217,0.4012345575520867,0.1135920984907331,1.0,0.5787103973196661,0.3572259395083386,0.189833313416171,0.9499833267403268,0.0405912223861662,0.4195682031964003,0.0374059373933657,0.2349490178982534,0.8566643991358669,0.1075765578488566,0.0548277546966542,0.4085698601766299,0.1176076580663804,0.0796640617892193,0.2040105952760104,0.4878975834884678,0.0311987384830028,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)cc1,2,3.086394756,529.9999994143839
1278,0.3453922758011767,0.7701157017987548,0.0,0.2722585092351554,0.3738548572876559,0.0,0.1355732936584704,6.257541731269304e-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,3,1.450830492,10001.000005175636
1279,0.6024061819057904,0.7358971206386484,0.0451434113897741,0.2900094232035271,0.4531900892073287,0.0359051807737709,0.0106948710824806,0.0300891450097819,0.34685064081017,0.4271720895744376,0.0192231771562905,1.0,0.7103135203946972,0.3574279067473427,0.2271578901551323,0.951018709314918,0.0224875988884917,0.5243413969035277,0.040958316122196,0.0839096175617474,0.9952014958058156,0.0094099417609976,0.0491058966126833,0.084368598987593,0.0466451245037715,0.0060459814369954,0.0349611446836947,0.4852861225674418,0.2607994554216428,CNC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O,2,1.87793216,3499.999999118998
1280,0.6043745423051667,0.7655264237395724,0.0351669668837467,0.1126806032478632,0.4785080216349969,0.0,0.1358732662947245,0.0303980294240151,0.3491463985533737,0.4889513642739701,0.0664126991678798,1.0,0.685992028477738,0.3598702046072879,0.2204071215433226,0.8451279505960082,0.0,0.5126055789494188,0.0420502505342935,0.0280895348853616,0.8556907367327337,0.0660295953300515,0.0545458915431219,0.1141135224995138,0.0742238412906308,0.0521389935095762,0.1745125538642199,0.4880195847888772,0.3731792543686436,O=c1c2n[nH]nc2nc2sc(CCC3CCCCC3)nn12,3,1.608353422,7500.000008466413
1281,0.5798354850276255,0.936116419416992,0.011651061976682,0.118709832594031,0.3360090477576718,0.0,0.13566406116342,0.0183095190598906,0.3418242663964713,0.2876875556950348,0.039656327758634,1.0,0.5898481119876883,0.3600998306680992,0.1288886657671243,0.8490514916917121,0.0,0.5833473627585277,0.0196584113072681,0.0251673370741379,0.8585606254049661,0.0,0.0180124385679018,0.0129087470659252,,0.0,0.1745026033232516,0.485898474791802,0.1162946927714645,CSCC(N=O)C(C)(C)C,2,2.29746304,813.0000006650082
1282,0.5732448906654255,0.705126442438604,0.0139551455887883,0.2753895184692079,0.3811716553248035,0.011719501361781,0.0072370417221094,0.0200361680415343,0.3524254231709666,0.2461743179072123,0.0678968903530615,1.0,0.4642463929347135,0.360771495586991,0.0874781363182539,0.9672668403210428,0.0,0.4934295348330468,0.0126614105350119,0.0578070073658518,0.8532392892837912,0.0,0.0122690911546029,0.0494807490801365,,0.0,0.0347525505069011,0.48824037369086,0.0821428649126467,CCCCC(CC)COCCCN,2,2.506931823,583.0000003873215
1283,0.5735982324153654,0.754994490836625,0.0136186385320374,0.2288542959944326,0.4505139748711702,0.0226480012839626,0.2091795418310678,0.0204817560767915,0.3526827278709043,0.3908919399008499,0.0277726847409654,1.0,0.6151344435851452,0.3567516269660102,0.219120541779693,0.9473306682029108,0.0,0.3697262609467052,0.0123560999263662,0.0494528239455797,0.8557398420052724,0.0488496775172081,0.0258184595368938,0.1907296220528614,0.0962106536458378,0.030853557235748,0.5908965429576543,0.4880020061469183,0.0696697847335051,COc1cc(Br)c2oc(C3CCNCC3)cc2c1,1,3.000267499,310.0000000288
1284,0.4427732515039415,0.9392090990265528,0.0638215324927254,0.2524362909925799,0.6423458244085675,0.1328582554473507,0.0095324794285021,0.0988086045217785,0.3471488703621646,0.4053023660943682,0.2944009562249659,1.0,0.5057201538455035,0.3590430756170175,0.1381888585261869,0.958715784495383,0.0762634469363917,0.4971657285240664,0.0579048508467879,0.1316471404967074,0.8561455041486218,0.1056492984393187,0.0690667060524433,0.344341198180026,0.3641824532714835,0.0531743453209043,0.0348814982137947,0.4878918531373303,0.0,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,0,4.617,18.479193258620885
1285,0.4422704858390167,0.7284403837265957,0.0104119242265286,0.2918514332408773,0.3859691021920829,0.0235816948864559,0.0109484054761592,0.0060968568336358,0.3490314061834634,0.3902521773539917,0.0390059038209979,1.0,0.5055086404785324,0.3572420779291122,0.1794735031880835,0.950018099141714,0.0,0.4168350377444983,0.0094466694204486,0.0280895348853616,0.8565470393634882,0.0051802694592421,0.0122502089530644,0.086805856851233,0.0239506741958061,0.0069812980203296,0.0348392878787175,0.4879543663121061,0.0,CCC(=O)OC(C)c1ccccc1,3,1.5349799,5200.000001949264
1286,0.4414066887045038,0.7394887164578142,0.0147667214315406,0.3392556280565716,0.3209322736647308,0.0244962839219488,0.0109132662861353,0.0115792732019162,0.341840965402269,0.3740104958374232,9.134120781371808e-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,2,2.380933752,508.0000001054944
1287,0.5755775803061851,0.7399963571997031,0.01093845879768,0.1207313294481995,0.5186045736735361,0.0,0.1355421432459542,0.0108221844331126,0.3545260375555347,0.3229727668933662,0.0398392042899491,1.0,0.5360359286859474,0.3569981591034154,0.2167938580290256,0.8521855870023586,0.0,0.5549157923417314,0.019011871194842,0.1103465706897025,0.714708988810884,0.0288820090740949,0.0277814545081812,0.2055472651906144,0.0297797816329216,0.0191985695559065,0.1745026604877913,0.5353043742293272,0.1461961651939753,Cc1ccc(/N=C/NSN(Cc2ccccc2)Cc2ccccc2)c(C)c1,2,2.55388187,1049.000000471411
1288,0.5815814854802099,0.9378668787627634,0.0291494289277301,0.0208924871792242,0.4972999914487811,0.0345652543005936,0.1429085318235849,0.0116554732479684,0.3473169205248012,0.4342380060026071,0.0863783023639023,0.8839418654897179,0.6761741077311927,0.3572407765170839,0.181093826688545,0.8270247711035134,0.0114799567110164,0.4389571852334166,0.0414970995492178,0.1060482329086632,0.9952014707212036,0.0280821380245921,0.0520970976738587,0.0959469286811836,0.0239506741958061,0.0138395559296488,0.1748346445374063,0.485286273057227,0.105342689791256,CCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.17310115,250.00000000690798
1289,0.5962996462317427,0.7566542839677399,0.0183376551396504,0.333503895413351,0.4165015831969004,0.0,0.0081581004593435,0.0330897561051514,0.352465869471076,0.3911234521207503,0.0307410671113289,1.0,0.5686047385017109,0.3596619912426662,0.1739051710453208,0.9622692910440476,0.0,0.4814941476235577,0.0166376322264327,0.1087118730585531,0.736317486730486,0.0307533422422592,0.0348636171607189,0.0608736439256947,0.0217606316467063,0.0084647696465025,0.0188410019154741,0.527535903121352,0.4374952375827046,CCN(CC)c1cc(C)nc2ncnn12,1,2.9412470410000005,235.0000001618052
1290,0.4399677203718022,0.94164181298512,0.0049605099071636,0.2398755704925713,0.4351132225618546,0.011719501361781,0.0098271542768627,0.0118950021994728,0.3541407884580944,0.3051437810789114,0.0961273302587531,1.0,0.4309371199256104,0.3595549078958607,0.1352032304151124,0.9613322240324594,0.0,0.5110081217540166,0.0045006375603886,0.0,0.853761324523911,0.2402622537687028,0.0066503278307436,0.0999473633995641,0.0355349626767267,0.2212689355968104,0.0347536953794827,0.488243412985372,0.0,CC1CCC2C(C)(C)C3CC12CC1OC13C,2,1.644154876,4999.999999199343
1291,0.4399676862569097,0.9369949119013156,0.0049605099071636,0.2455679288861847,0.4295698584145909,0.011719501361781,0.0099557574599155,0.0118950021994728,0.3491311136548883,0.2968376603827506,0.0953852346661622,1.0,0.4309371199256104,0.358307256071143,0.1352032304151124,0.9552343641997736,0.0,0.5106202582390078,0.0045006375603886,0.0,0.8537608350285263,0.1211860567078696,0.0065965292820903,0.1194173077088863,0.0406773778846502,0.1980419732191298,0.0347536950348028,0.4882434134356153,0.0,C=C1CCC2OC2(C)CCC2C1CC2(C)C,3,1.468063617,7499.999997837431
1292,0.4402773215427478,0.7046109701174029,0.0233258773926641,0.2788384959268914,0.427961225232494,0.0487071835181099,0.066064274532372,0.0613308239358363,0.3524253392037732,0.308758320176745,0.0465286449380761,1.0,0.5992065665343869,0.3616880108837667,0.1436946664468687,0.971724101512767,0.0121174181933772,0.4963477924645859,0.0211634130134156,0.0578070073658518,0.8533973221459081,0.0,0.0359271262684357,0.0584098322749208,0.001450708776447,0.0,0.2040105743448037,0.4881905410738498,0.0,OC(CCl)COCCCCCOCC(O)CCl,2,2.10940048,2248.000000067531
1293,0.5771404797149942,0.7157687923071123,0.0188364773649517,0.35238272688543,0.3397758610001854,0.0,0.0111299774838083,6.257541731269304e-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)c1,2,2.173165933,859.9999992555934
1294,0.581574770585733,0.9365758179946514,0.033096458758091,0.2180218610625906,0.3178799619662712,0.0374489745189689,0.2091794253487421,0.0332179095280838,0.3473105286335752,0.440147675121071,0.0066550365435856,1.0,0.7881643959197243,0.3626263566671561,0.2132012064449559,0.9749609972541994,0.0224178118835179,0.5165708209076763,0.0300281963326807,0.0912279248202536,0.9952006985727349,0.0,0.0346408705805814,,,0.0,0.5908965418057593,0.4852865210088145,0.1367654160646826,O=[N+]([O-])C(Br)(CO)CO,1,2.861671243,275.000000242547
1295,0.440492691826448,0.9375316881992812,0.0172291613056473,0.2638105539717863,0.5085469996934767,0.0468780054471241,0.0115986380622867,0.0391185845952413,0.3544831285261106,0.3587347465251698,0.0465286449380761,1.0,0.5156776212917084,0.356869551705087,0.1977871259623779,0.948179052285358,0.0,0.3826132184477168,0.0156319031626587,0.0236892679203112,0.8540111732810456,0.0384076240814599,0.0259640840130607,0.2314514506296176,0.0395860441564838,0.0225639099044855,0.0347827069965222,0.4881898944405498,0.0,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,2,2.532013792,999.9999991132516
1296,0.5959618398760271,0.9361317362920144,0.0201666699657554,0.2562409767531772,0.465732319340211,0.0126340903972739,0.0660273977011339,0.0263202709174498,0.3530414785932256,0.352998251423545,0.0397479994135888,1.0,0.6255879225898815,0.3570627652326594,0.2083217130849982,0.9490568368124308,0.0060587090966886,0.5149947003202768,0.0182970851816597,0.0219728006738215,0.7341626017504501,0.021916218546247,0.0323037300661366,0.137257343090867,0.0305022958324329,0.0092905955531132,0.2040017861478364,0.4883120747393614,0.1940917554771662,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1,1,2.831590041,430.00000022239163
1297,0.439978705239529,0.7033547211507698,0.011662938696332,0.2859494085425062,0.2911396765264202,0.0243535917590549,0.0065565986875132,0.0252610819904528,0.3524243310680355,0.285220422084975,0.0205244918101572,1.0,0.4834678753255075,0.3613060544805357,0.0910319000786499,0.9698626918127964,0.0,0.4965879328780282,0.0105817065067078,0.0289035036829259,0.8532392070251656,0.0,0.0120780657150192,0.0169152438915214,,0.0,0.0347571075172529,0.4882129248919382,0.0,CC(C)COCCO,1,2.470469295,399.99999967111927
1298,0.5771239670386852,0.7616048499154419,0.0220233971377105,0.2860972286307769,0.4334620492065979,0.0,0.0077749683334762,0.0259016826218149,0.6349337812760307,0.4067270018642192,0.0558197813367473,1.0,0.5793150291549014,0.3599167533134296,0.2093131022987591,0.9639811328021424,0.0,0.4839924821601338,0.0199816813634812,0.0528631719455289,0.720096182904051,0.0868755259451577,0.0344963213515294,0.1238290928843209,0.0599266313583953,0.0562741080865637,0.0177840228223431,0.5351094463770076,0.4058307467381671,c1nc(NC2CC2)c2ncn(C3CC3)c2n1,1,3.219019984,129.99999989006878
1299,0.5743313557658636,0.7409773371993478,0.0208436429858073,0.3082788837709313,0.5265397100229444,0.0237243870493498,0.0113245356919466,0.0499134779961346,0.3488795503580246,0.3482908794393621,0.0379892600421372,1.0,0.5582807943767655,0.3570203025171333,0.1967120081680367,0.9489541248705916,0.0,0.4758488844857873,0.0189112982884646,0.2448065632200613,0.8558187893193211,0.0409440733336262,0.0334259933260578,0.2530927437098124,0.0527103054816989,0.0299017672387887,0.0348148771619427,0.487971192799574,0.1453176138393997,O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccc4)CC3)ccc2N1,2,2.877933146,500.0000000256231
1300,0.4394283131531669,0.7564386674575286,0.008008867950672,0.2963242457888796,0.4034180310366568,0.0126340903972739,0.066027342552961,0.0052246875684245,0.354520296571282,0.3538522977118,9.134120781371808e-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-c1ccccc1,2,1.766956437,3500.0000019445897
1301,0.4423243497504134,0.7403022765917885,0.0177200657178487,0.3201011342456479,0.4541278443772457,0.047020697610018,0.0111793892458271,0.0266416410887282,0.3491063599445975,0.4148271486492315,0.029998971518738,1.0,0.530455768197194,0.35705947586877,0.175602215072014,0.9490698829803452,0.0,0.377876716260205,0.01607729746233,0.0265811120099755,0.8565580123616855,0.0126890169052664,0.0251725191611905,0.1454465910406849,0.0305022958324329,0.0052359735152472,0.0348438311423219,0.4879291453822643,0.0,CCCOc1ccc(/C=C/C(=O)OCC)cc1OC,2,2.432,977.5335430769975
1302,0.9956564277440918,0.7405121464427177,0.0157247768166432,0.2635871975495126,0.5007923471389751,0.0460208565814674,0.0111708876585882,0.0268402500002991,0.3548172115704125,0.4557776432536997,0.0182982050323845,1.0,0.6049905723361243,0.3571949734463648,0.2133882469027122,0.9497904422678656,0.0,0.3806382127849417,0.0142669851475368,0.0810600031700924,0.9951928256702957,0.0482448495142666,0.0329983326855536,0.2973310361337896,0.0779767283742982,0.0315122031288142,0.0608287849992964,0.4132595335599346,0.0528891820851756,Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,1,2.899637262,414.99999966365505
1303,0.5769673832093567,0.7425250769606083,0.0234842336546645,0.2692280438628329,0.5374726219745798,0.0353011962482369,0.0660276622563525,0.0060968568336358,0.3253582422693152,0.4111767052021466,0.038263808228407,1.0,0.5805079406098537,0.3572003033859651,0.2490310357354371,0.9496953161356776,0.0178577838079798,0.4115107455835564,0.0213070885939548,0.0463115495032625,0.8565734267008579,0.0273101298413936,0.0311389401586324,0.3411868912066544,0.1374446654481673,0.0190732608943206,0.2040017900422683,0.4879393640750818,0.0363280660882116,CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,1,3.678671477,87.99999993006419
1304,0.5749344992057848,0.7459027179474457,0.0233140006730141,0.3351522291889306,0.4558618644635136,0.0362157852837298,0.0111590241399824,0.0247284037155184,0.3473529044403907,0.4283666891580784,9.134120781371808e-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)cc1,1,2.7080348780000003,499.9999999460122
1305,0.5737884778677171,0.5127524528485696,0.0095251291593261,0.3187306132202385,0.2433605308500427,0.0,0.0037304934965732,0.0265265607887901,0.6429846483398787,0.2265307235024587,9.134120781371808e-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,C1CNCCN1,2,1.244998704,4899.999998017233
1306,0.5751446270506804,0.743823597040873,0.0206061085928066,0.2289929574832956,0.3614837019612162,0.0109284999221816,0.2091794966877963,0.0051008047451051,0.3544958691563605,0.4042013854761178,9.134120781371808e-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)cc2o1,1,2.629478918,499.9999995074908
1307,0.4395845664584212,0.712325153969692,0.016017735901344,0.3110903514304898,0.4754562229062976,0.0252681807945478,0.0102074518920424,0.0237443960008886,0.3523951039128992,0.276928400555517,0.0978045206639859,1.0,0.4439570207137334,0.358284865818149,0.1271473359563684,0.9551209627580802,0.0,0.6042945938248958,0.0145327849715342,0.0,0.7111716623562846,0.0,0.0114157842356765,0.1594678681357468,0.0143816248715619,0.0,0.0347445718192666,0.4882608548801153,0.0,CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C\CO)CO,3,1.449,10899.744282820831
1308,0.577032949787945,0.7200391117161853,0.0226172331202121,0.2992877320697569,0.3573239809218909,0.023439002723562,0.0660244608962495,0.0295516393481703,0.3524455969925595,0.432701090872482,9.134120781371808e-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)n1,2,2.304943424,870.0000009409376
1309,0.4426431606418588,0.9378632571586988,0.0244779191987173,0.0243855374867852,0.4545534828730533,0.0572605691101522,0.1391439467404356,0.0271500309217923,0.3491066332197035,0.4615575590357664,0.0180546558295065,0.8461098442341572,0.6711336871170556,0.3572489547656589,0.2044895538446613,0.8419490133720703,0.0178832863965908,0.4114290949121978,0.0348197769436611,0.0622072743309023,0.8565907164108006,0.0051802694592421,0.044445354264258,0.089304626580716,0.0345428495674741,0.0069812980203296,0.1745771109235222,0.4878967853514474,0.0,CCOC(=O)C(SP(=O)(OC)OC)c1ccccc1,1,3.683967112,62.99999994697817
1310,0.5735997505900563,0.7394796291228452,0.0127714325303351,0.3217620867162565,0.3565234211796032,0.0126340903972739,0.0109600839678205,0.01851948205197,0.3526674999850587,0.3018109526452439,0.0103079165089854,1.0,0.5423743605900272,0.3572053900105012,0.162199405706802,0.9498892532956984,0.0,0.5894056805487311,0.0115874355704818,0.0535126528546587,0.7110145747984559,0.0125062767852494,0.0122992822870795,0.0716843065406138,0.0145070877644708,0.0060459814369954,0.0347353093425,0.4883122240111096,0.1131379560991825,Cc1ccccc1NCCO,2,1.83715496,2200.000002206914
1311,0.5742478690959392,0.7374014366456021,0.0178823808863991,0.2887076694441139,0.5318804411828305,0.0360730931208359,0.0660275990227526,0.0815423490794073,0.3526643702557261,0.3280055603502201,0.0090982735100735,1.0,0.5847613909156321,0.3570375533024612,0.1810942303621982,0.9489569136522594,0.0,0.4980342035687228,0.0162245649323826,0.1937631174055598,0.8534716791844476,0.0270964880054891,0.0397313054517935,0.2161690690469835,0.0391923478606474,0.023910046043917,0.2040017896777499,0.4881905476813426,0.0959348971091847,OCCOCCN1CCN(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.719087757,799.9999997735608
1312,0.4416007634687859,0.937730184939843,0.0215245749124091,0.2442978202227083,0.4798950832630099,0.0363584774466237,0.0101807004339243,0.0230874874768919,0.3488813133310475,0.321035001437663,0.0856362067713114,1.0,0.4960293228111505,0.358165989001097,0.1710030954837684,0.9544799754978676,0.0,0.5208486750046736,0.0195291032847829,0.0798683376910345,0.8558155706430112,0.0795506215317785,0.0177404587394971,0.2953488152274371,0.1538044638847264,0.0703880296790525,0.0348169642074524,0.4879715073434312,0.0,C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O,1,2.982854425,299.99999965844927
1313,0.139209353466682,0.7131706069158252,0.0,0.0875366907091572,0.3888966969920191,0.0,0.2869300973868371,0.0151821589285081,0.6190747963040955,,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)cc1,1,2.811373897,360.0000000446737
1314,0.5732511410245691,0.7098932753915289,0.0155030780498426,0.3729723344384072,0.2469459154093756,0.0109284999221816,0.0086696066907211,6.257541731269304e-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,Nc1ccco1,2,1.6185187630000002,2000.000001403963
1315,0.5741130665855516,0.9390869493534056,0.0232150280092638,0.2591988216585584,0.4957530818629316,0.0354438884111308,0.0110833672926851,0.0501643654098369,0.3489073449669944,0.4288240890479534,0.0584224106444807,1.0,0.5491040729347015,0.3571621536991283,0.1495583644204566,0.9496223285974812,0.0112998879552949,0.4114159254656848,0.0210628401070382,0.0572634389105794,0.8565879717572409,0.0044862449501523,0.0317851737317661,0.1268581418810399,0.0217606316467063,0.0069812980203296,0.0348440002821767,0.48791286441557,0.106906558138777,CCOC(=O)C(CC)(C(=O)NCCN(CC)CC)c1ccccc1,2,2.73901435,610.0000005861983
1316,0.5760349093229038,0.7303718470312722,0.0533700192006967,0.3246493733292215,0.5298159944886108,0.0590255832975868,0.0111855627098962,0.0500078583666934,0.3471623117005205,0.4261979081221989,0.0095658209163945,1.0,0.6505256039062234,0.3572368266189947,0.2162447533184241,0.9499581682149228,0.0118500928581839,0.4222265309687045,0.0484222625312045,0.0865446392749989,0.8569873541368365,0.0197704806794818,0.0553172723260162,0.2521498036847462,0.0743980461857399,0.012091962873991,0.0348643674647465,0.4878635046566618,0.1585456502607314,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,2,2.123218786,3000.0000025791096
1317,0.5746700765428792,0.750413485970194,0.0264930026326728,0.2805730280087861,0.5076768630815467,0.0473060819358058,0.0109340478417202,0.0469656019401063,0.3488962158776328,0.4483883380647154,0.066961328761825,1.0,0.599013303078947,0.3572656866257245,0.2022120212174892,0.9501222768641896,0.0059250464290919,0.4146316925461146,0.0240369246241985,0.0778936313821091,0.8566654453944406,0.0317835361076188,0.0392045970462541,0.2364418542156867,0.1120406159048226,0.0220803301017291,0.0348497203353225,0.487901303788208,0.1127979994808204,CCOC(=O)C1=CN(C(=O)c2ccccc2)C2CCCC(C)N2C1=O,2,2.318625601,1643.999999385603
1318,0.4426951848158444,0.7501050555265624,0.0307448682673845,0.2838899153566406,0.4680563207086957,0.0706023924964739,0.0111470440538107,0.0511871474278876,0.3488873120590028,0.4372499103695877,0.0181052058123334,1.0,0.5828968636826736,0.3570628342128019,0.2268810316411666,0.9490914835911798,0.0118500928581839,0.4172794261528136,0.0278946139616745,0.0,0.8569023382768286,0.0315707038590366,0.0375059705601332,0.1789845503758041,0.0726556814345314,0.0165179284674899,0.0348649719524787,0.4878635222185307,0.0,O=C(OCC1CO1)c1ccccc1C(=O)OCC1CO1,2,2.349281429,1245.000001038219
1319,0.4423241633273014,0.7457162192513708,0.0184207921772006,0.3354680623940044,0.3572963385119124,0.0362157852837298,0.0109160756948768,0.0184461569584878,0.349046478289825,0.4304621855285688,9.134120781371808e-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,2,2.045548535,1370.000000456418
1320,0.5736067101287843,0.7265211234398319,0.0262871394920722,0.2598018896443102,0.3336652877546098,0.0363584774466237,0.1355729641027395,0.0291535287629237,0.3472495155379592,0.4216175172582261,0.0180546558295065,1.0,0.7345882364499812,0.3623781062921136,0.1852141460684014,0.850757406400866,0.011136059281841,0.5531290418824967,0.0377866776817944,0.0,0.8558240550095264,0.0,0.0289771019306382,0.0213118718430335,0.0190096627068851,0.0,0.1744982635650032,0.4879123725427483,0.121238233163596,CC(S)C(=O)NCC(=O)O,2,2.09877148,1299.9999995273358
1321,0.4441022539769821,0.7703634635748955,0.1439616777845958,0.266096505644072,0.6690897973897607,0.2462212486388987,0.0127016233872603,0.1472007049576993,0.346850581131076,0.4518355231897659,0.110593814832756,1.0,0.5925066615543283,0.3563527594509282,0.2429164219382492,0.945598742821505,0.1513593875220531,0.4135138123853447,0.1306154702681344,0.0517788028056728,0.8566944913277171,0.0759605960474177,0.1178397620915011,0.7176790516268534,0.0,0.0273948794588586,0.0349620371759704,0.4878636936756205,0.0,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)cccc21,3,1.935882954,10000.000009743486
1322,0.5734096035994327,0.7295845688355314,0.0273600031671252,0.3486166782349682,0.339655642293069,0.0118621935246749,0.0109159166871508,0.006034055035829,0.3473602658162276,0.3673545829657915,9.134120781371808e-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)cc1,2,1.694539814,2751.000002490926
1323,0.4431440506104096,0.940428341669298,0.0306854846691343,0.0308200848392637,0.3814560530723562,0.0533725465029318,0.1360061438133588,0.0290885440355853,0.3415500185851591,0.4215003311645754,9.134120781371808e-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,1,3.655666569,50.00000002655681
1324,0.5815757796482905,0.7716138794678548,0.020732793602407,0.2865226433821309,0.4138817660127365,0.0239002950862021,0.066167525259093,0.0122266648788392,0.3472879236227317,0.4767751107837897,9.134120781371808e-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,1,3.048795752,260.000000246405
1325,0.4422710425961003,0.7078307865536659,0.0104119242265286,0.3006151208738241,0.4743248331261959,0.0235816948864559,0.008954594395729,0.0127756549743119,0.3491238331464309,0.3897138436167878,0.1531672077302894,1.0,0.4322466556238266,0.3591371986853852,0.1091939042781173,0.9592939946036396,0.0,0.4098396505280574,0.0094466694204486,0.0280895348853616,0.856518291897252,0.0,0.0121549777007665,0.0346784363913144,,0.0,0.0348393177637442,0.4879542231405068,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC,3,1.617031111,7500.000005154289
1326,0.5746711195761882,0.7268218285298031,0.0094419921217759,0.2713453131416568,0.3203385613453064,0.0,0.1355730186448157,0.0051611934663528,0.3473836763614591,0.2702570021477618,0.0285147803335563,1.0,0.55984411157485,0.3589581071792144,0.1750126498134773,0.8507605800590842,0.0,0.6349890145526074,0.0225031878019431,0.0258894014028364,0.59904541882401,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0148095695149779,0.1744982638505053,0.5354338545007432,0.1183990641903725,N=C(S)C1CC=CCC1,0,3.45098463,49.99999996261361
1327,0.9956246854576764,0.939856000704596,0.0093232249252756,0.0296910661162766,0.3179238230503187,0.0216780033268344,0.1357398056943681,0.0380026278373862,0.350255251607485,0.4547090506264958,9.134120781371808e-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,0,5.101513259,1.2199999998006623
1328,0.4427990316482932,0.9374244411094622,0.0264296601278726,0.0312699735426519,0.4239246146230538,0.0467002825827683,0.1357456414205232,0.0099559285874069,0.3493645640400902,0.5761666893111763,9.134120781371808e-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,0,4.368165257,12.999999994999968
1329,0.574057148592271,0.7570638227149642,0.0228072606346127,0.2615539515641776,0.477651861169019,0.0363584774466237,0.0660255192594947,0.0226660662893857,0.3472886054164635,0.42803464395114,0.0169409618000623,1.0,0.6458172670426007,0.3572307131389144,0.2804123102603141,0.94999923244443,0.0112622663794151,0.5190875407632576,0.02069287548715,0.0,0.8558344006089863,0.0884199377190397,0.0306724509863801,0.2251645792058151,0.1310022517073601,0.0677165022079168,0.2040017860706395,0.487912355984914,0.0670133330131664,O=C(O)c1ccccc1N1C(=O)C(Cl)C1c1ccccc1,2,2.780647049,500.0000000878639
1330,0.4397582333873455,0.7718383904385747,0.024026603852016,0.3086627709903216,0.4406020831242887,0.0379022711918217,0.0130844202259925,0.0155489118706482,0.3545077160605099,0.405554949546248,9.134120781371808e-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)c12,2,1.847236075,3216.000000966699
1331,0.5968905899964188,0.7472729356343187,0.0204121221718561,0.2966153690031925,0.4676018722014539,0.0,0.0660678794673332,0.0206793000775,0.3545076092666107,0.3694703544691814,9.134120781371808e-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)nn1,2,1.976510459,3200.000003341141
1332,0.3460847905378899,0.96794535531631,0.0,0.22604260954701,0.4433956169326256,0.0,0.0663734513219128,0.0142975539708905,0.3540616849184878,0.3686422698600755,0.0587680289281487,1.0,0.6003879117206837,0.35881241346653,0.3250511504440385,0.9569926062042124,0.0139772912511046,0.6628447912478366,0.0,0.0,0.6058708802978201,0.188953085309021,0.0351083256679459,0.0763097468806806,0.0479013483916122,0.1398284329140821,0.2040473328380795,0.7881067448421641,0.0,ClC1=C(Cl)C2(Cl)C3CCCCC3C1(Cl)C2(Cl)Cl,1,3.550129249,100.0000000471321
1333,0.1225122445389219,0.7033535022454656,0.0,0.2172946653853307,0.238286411496581,0.0,0.4200407613311623,0.0045383219057502,0.352450652307626,0.19739012341952,0.029998971518738,1.0,0.4544039847809648,0.360999406205073,0.1419649552018601,0.8654426966391221,0.0,0.7238670970632344,0.0,0.0,0.4293760141409763,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.9999563727361628,0.7918189227801875,0.0,CC(C)CCI,2,2.143258279,1423.9999994474365
1334,0.9956564635341516,0.9365945551357504,0.0160494071537441,0.2600387691086282,0.5122016456273659,0.0353586364180732,0.0114182160502908,0.0358721178429913,0.3491334201042123,0.3486130851332318,0.0564706720529779,1.0,0.5553273890349789,0.3570093225973345,0.1913736056585686,0.9488784928509236,0.0055595223406923,0.5276862644897604,0.014561520087642,0.1096917226253821,0.995192709436438,0.037038447682563,0.0250679590513193,0.2127297232221222,0.0241341548584259,0.0242592658094324,0.0608287858323223,0.4132595476514559,0.0534235488182016,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,1,3.3689385960000005,152.0000000181598
1335,0.5758730926975895,0.9378647862931176,0.0175142025772481,0.0157353938811008,0.4446244550624666,0.0223844605761725,0.1437062332808674,0.0234966303542498,0.3516079303029594,0.3860002697276091,0.05804089179024,0.891483729794593,0.716019934388186,0.3593227414986791,0.1906284175277744,0.823500190006235,0.0056513233957859,0.5281620609321547,0.0400280167382051,0.0996113848614609,0.8535576941961219,0.0161929921688284,0.0465818856038725,0.0390374083019973,0.0217606316467063,0.0031415841091483,0.1749161547885542,0.488272845292803,0.1399576885885862,CCCOP(=S)(OCC)Sc1nc(C)cc(C)n1,1,3.588651748,78.99999994278436
1336,0.5749349384422067,0.7417993153720103,0.015305132722342,0.2844126177946058,0.5316911918067992,0.0235816948864559,0.0116922927882153,0.018869816115447,0.3491331836280591,0.3587227432399543,0.0402155468199098,1.0,0.5053244183926818,0.356894391631051,0.211780168919302,0.9483070649350854,0.0,0.3797896264682002,0.0138862448591081,0.0758648655736281,0.8556621083776297,0.0292056535858463,0.019484722391079,0.3261385273411497,0.0845490148039842,0.0182632529725724,0.0348068289044521,0.4880103090031905,0.0442572956499458,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1ccc(OCCC(C)C)cc1,2,2.409941009,1500.0000009719834
1337,0.4422893086840407,0.7399344500435403,0.0184207921772006,0.2980379700165543,0.3863653007751711,0.0362157852837298,0.0660272421959526,0.0179377671254238,0.3473206411414291,0.4582013438387682,0.0103079165089854,1.0,0.6428694789338636,0.3572145776457465,0.2439587467259306,0.949722045099302,0.0059250464290919,0.3935639803600215,0.0167130619062157,0.0219728006738215,0.8556746644629751,0.0161929921688284,0.0237319848700592,0.0983119744199648,0.0316580526978606,0.0052359735152472,0.2040017835352593,0.4879370494133791,0.0,Cc1cc(Cl)ccc1OCC(=O)O,2,2.399286404,799.9999997050702
1338,0.5747670056828758,0.934972717118679,0.0,0.263102026520819,0.4382092329797765,0.011091493833384,0.0072443587109779,0.0325835591170405,0.3524241178757176,0.3661246789021007,0.124001673011956,1.0,0.3917964895141175,0.360949355954999,0.0820943661911944,0.9681590199709896,0.0,0.51545196340372,0.0,0.0,0.5707726876626482,0.0,0.0069892920388345,,,0.0,0.0175719743870178,0.5354107508534999,0.0730891358501482,CCCCCCCCCCCCCC[N+](C)(C)C,2,1.818019376,3900.000000865535
1339,0.5770048904856753,0.93793970928536,0.0372335161028523,0.256561502844803,0.5558888606177107,0.0581984034240993,0.011176733424369,0.0123791035906664,0.3253595861227994,0.4121396284761786,0.0392804520072678,1.0,0.5921438064398439,0.3572319488928789,0.2366763652921494,0.9499383857543818,0.0178577838079798,0.3710866499692288,0.0337817208742658,0.0774155181470235,0.8566567721048616,0.1363959369695597,0.0452758845928809,0.2829837155357713,0.0973919595046583,0.151806386318185,0.0348515270657619,0.4877145428285486,0.0711406157588275,CC1(C)C(/C=N/OCc2ccco2)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.689,90.96180372438405
1340,0.573599656190263,0.7404153202505765,0.0324432391773392,0.2855368674107812,0.4960833912296111,0.0496217725536028,0.0113364686627862,0.035459702697063,0.3524453598898148,0.350545588642647,0.047453617061982,1.0,0.5591848101370805,0.3570614186765929,0.1784661683547933,0.949089280913342,0.0060587090966886,0.3750776809749364,0.0294355345629568,0.0794020542574952,0.853588235026154,0.0240253841266042,0.0304286862875023,0.2429858601617754,0.0704889798418649,0.0112819549522427,0.0347720487427544,0.4881875729591413,0.0519633938138508,COc1ccc(CC(C)NCC(O)c2ccc(O)c(CO)c2)cc1,2,2.52036823,999.9999991012129
1341,0.5740532469953601,0.9378601394679036,0.0153486806943922,0.0157230949868994,0.4507197008065067,0.0342466541008474,0.1437062436788896,0.0433923630983054,0.3415600831135746,0.3783487510011896,0.0205244918101572,0.890225570922941,0.68220803576676,0.3596794355215855,0.1744713527399581,0.8235004674136487,0.0056513233957859,0.5044382729408434,0.0380632531743323,0.0572634389105794,0.855676681724514,0.0,0.0458219397844585,0.0341938094445312,,0.0,0.1749161551872222,0.4880021944883482,0.0709517220403079,C=CCN(CC=C)C(=O)CSP(=S)(OCC)OCC,0,3.828525635,48.0000000445191
1342,0.5958555114199011,0.7463785772771531,0.0187493814208515,0.2926640546303538,0.4128864859806421,0.0235816948864559,0.0081551727460417,0.0353111041627433,0.3490238239654712,0.4651287184973269,0.039656327758634,1.0,0.6154425308401053,0.3597018655194639,0.1515214563159775,0.962286604533372,0.006048062309157,0.4728143300220899,0.0170111887358344,0.0882025881875961,0.8566303469843729,0.0275407005312072,0.0328930011078724,0.0298114743736508,0.0322856562227008,0.0124758497643105,0.0348394645476615,0.4879538936074704,0.2568363070484161,Cc1cc(OC(=O)N(C)C)n(C(C)C)n1,2,1.716622546,4057.0000028084446
1343,0.5761622923769318,0.7490872690814335,0.0333815000296917,0.288997849975153,0.4273572408471472,0.0243535917590549,0.0087970307129082,0.0277289360558247,0.3488936274474141,0.4562345438125582,0.0285046576448203,1.0,0.6731366453016033,0.3592647226169838,0.2074270491989158,0.9600005097907908,0.0234060396261349,0.5030187055229036,0.0302868123776512,0.0514484341479737,0.8558992937444345,0.0367106610888647,0.0382179850783676,0.0941282395303103,0.0510179336975878,0.0149090563866073,0.0348211464218091,0.4879707578865312,0.1643940362937807,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,2,1.748606609,4000.000001721443
1344,0.9956565663801332,0.7742795776677251,0.0296957580316316,0.2859805953270813,0.5168282118183705,0.0470781377798542,0.0116917432747878,0.0610961968296853,0.347265557672519,0.4605075114826941,0.0192231771562905,1.0,0.6762837871138904,0.3565429992185028,0.2125297211303862,0.9466116094969776,0.0170876751577291,0.3875470600918739,0.0269427632406026,0.1416365631396915,0.9951936634288564,0.0529619220919713,0.0522247947390142,0.2172665184180182,0.2067097701510251,0.0223779121807189,0.0608287908536197,0.4132594625778215,0.1593598244153511,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,2,2.388281267,1478.0000001579929
1345,0.9956563155391068,0.7668831173298515,0.0234763158415645,0.286022806158668,0.4607378014271188,0.0353586364180732,0.0660273658050117,0.0158757816960672,0.3472811611223074,0.4563039905153119,0.0279555612722805,1.0,0.7406199807601453,0.3565601523406775,0.2927953253092646,0.94662836808043,0.0170876751577291,0.4470699127800416,0.0212999048149278,0.0771046938340405,0.9951931430710218,0.0608636378048751,0.0364520722235486,0.1881614208043907,0.156047894682734,0.0394062853862627,0.2040017860252341,0.4132595691372703,0.0732380872991271,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,2,2.684072039,583.0000000272129
1346,0.575130557405706,0.7395709601826661,0.0234129733367643,0.2289975869809299,0.3209050782801613,0.0126340903972739,0.2091794830780398,0.0102629168962169,0.3543451502614699,0.3814899561406165,9.134120781371808e-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,2,1.836998787,2751.000001020118
1347,0.576688201207715,0.7543661841286685,0.0779191987173142,0.0952195802180349,0.618244667118693,0.0708877768222617,0.139073215591221,0.068507881636704,0.3416239712986947,0.4058819553801379,0.1200876155141413,1.0,0.6655189273792375,0.35911549077914,0.1868441264335401,0.8349719208963903,0.0,0.4102154696035717,0.0888705303424866,0.2518398256938808,0.8569438950436803,0.0323859843376568,0.1025332563415707,0.3146163936465789,0.1947061284230591,0.0062831682182966,0.175367789202926,0.4878635274149443,0.2066155141541422,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,3,2.14792601,5000.0000048065185
1348,0.6024020632051268,0.7132555210353956,0.0280963597854272,0.3561479229914253,0.4252229987745918,0.0126340903972739,0.0109029311470764,0.0052246875684245,0.3544952100728736,0.3510393069654719,9.134120781371808e-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)cc1,2,2.038834062,1950.0000022019544
1349,0.5815881212982241,0.7441522394258389,0.0376848314495536,0.3357884602958311,0.3909144517515952,0.0231092936466027,0.0107290113172393,0.0100777062328915,0.3473592821011179,0.4468242149666003,9.134120781371808e-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-])ccc2o1,2,2.253180448,1000.0000001361215
1350,0.5763995944210774,0.7435006338960778,0.0265286327916229,0.3375178239446142,0.4034900346436488,0.0235816948864559,0.0107228379745781,0.0234857872810496,0.3490402442086761,0.466790713210342,9.134120781371808e-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]1,3,1.281421746,10000.999998219137
1351,0.4427574543069039,0.9400646394822884,0.0135157069617371,0.0303436955275623,0.2768765414702917,0.0208265225705754,0.1359636368346433,0.0202029477604078,0.3469219892438555,0.3599345105438664,0.0190403006249754,1.0,0.6391669325069643,0.3620777585232895,0.1646243881789561,0.8451524943666512,0.0097643157379881,0.5114722978963264,0.0152727142113108,0.0,0.8550159944034889,0.0109890109890109,0.0185264158951716,,,0.0544138329329595,0.174549470667761,0.4879911701812535,0.0,O=S1(=O)CCCC1,2,1.7211108030000002,2284.0000024494925
1352,0.5740444817439465,0.9361512122415744,0.0049367564678635,0.2657559119901113,0.4811063822641636,0.011719501361781,0.0113289189054267,0.037204626506676,0.3530235447028312,0.2909246525341852,0.0968694258513439,1.0,0.4610387094286975,0.3569692511450528,0.1328088196032872,0.9486906485066644,0.0,0.4967744041246011,0.0044790862233077,0.0858951583658691,0.8534773113200518,0.0250362652910741,0.0138878999956811,0.1663451786043426,0.032875651131232,0.0126690222675953,0.0347526322824492,0.4882403010179882,0.0625489110241089,CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1,2,2.145884834,2168.9999981182327
1353,0.5732447334719193,0.7069455370200157,0.0250677962746689,0.3359527834402718,0.204328640270571,0.0244962839219488,0.0037311803509066,0.017874965327617,0.3472448454013676,0.4121519128836081,9.134120781371808e-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,2,1.3517025930000002,3340.000000978938
1354,0.5732479581393262,0.7555647020034526,0.0318256497555375,0.3179989136518871,0.456750242473704,0.0363584774466237,0.0115189393498974,0.0171051647851753,0.3472677570584953,0.4032247288475852,0.0095658209163945,1.0,0.5910517285854273,0.356900315100485,0.246426421491785,0.9483420018691748,0.0059250464290919,0.5353830533525314,0.0288751997988541,0.0735584310582511,0.8558275359479468,0.0188451146673621,0.0231646421473683,0.2169255541211524,0.0962106536458378,0.0122172715355769,0.0348431050810651,0.4879126399810375,0.0587572712899089,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,1,2.914244493,311.0000001878257
1355,0.5749420075777405,0.7407552353932857,0.0202102179378055,0.1172828015390985,0.4374747807473765,0.0360730931208359,0.1356451394202535,0.0313764797056211,0.3524439428480891,0.3843227217309515,0.0174954367682307,1.0,0.6529889523731668,0.3572503873582802,0.2077018699400746,0.8493898540206516,0.0,0.3761400231183086,0.0274240764354088,0.0532568719594996,0.8538070099677202,0.0234685372041018,0.0319700227688252,0.1294000009984133,0.0562755487149115,0.0224431383440504,0.1745016962728641,0.4881693287305227,0.0745434144795316,COc1ccc(C2N=C(O)CCS2)cc1OC,3,1.500584636,7999.9999919787015
1356,0.4414132160936643,0.9579143615772938,0.0147667214315406,0.2383038967797005,0.4879301783496206,0.0244962839219488,0.0104256523952248,0.0167329018434002,0.3491042796841618,0.3172040781736312,0.1148017414896449,1.0,0.4554610625132194,0.3579701091602165,0.1478628340466581,0.9535341771659686,0.0055595223406923,0.526119292009436,0.013397747885275,0.0280895348853616,0.855639420223996,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0860116654671577,0.0348063309652093,0.4880126077939971,0.0,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,2,2.082725067,2500.0000022568274
1357,0.9956565527153074,0.9378641463987027,0.0160652427799441,0.0212425538901923,0.4236292330022336,0.0444390433603831,0.1429065970529666,0.0184584010264573,0.3516287008443093,0.4690498873504329,0.0205244918101572,0.872592443203017,0.7994075073522315,0.3586697153827625,0.2137910644249268,0.8269888472712675,0.0125723914393548,0.4502744655440686,0.0296259047071711,0.0516521273234071,0.9951939141682362,0.0125062767852494,0.0454586044088359,0.0538447650597086,0.0048356959214902,0.0046831970833925,0.1748346620637055,0.4132595793774728,0.0780147642799212,CCOP(=S)(OCC)Oc1ccc(F)nc1,0,4.344467597,12.000000007362699
1358,0.5887462556066121,0.7351943542065849,0.0401235178843603,0.2861162186230429,0.3726988509610056,0.0,0.0059704588496634,0.0295647125428629,0.3472829555086768,0.3463567742805018,0.0286976568648714,1.0,0.5845240895729156,0.3617867287237604,0.1542421521549329,0.9724955139789514,0.0,0.5411068305102757,0.0364038002191052,0.0552769028001076,0.7270493183382492,0.0161929921688284,0.0373163257802315,0.0279790687918502,0.017271424783737,0.015390556102899,0.0183797389190702,0.5302432500183228,0.585342118177079,CC1CC=NN1C(=N)NC(=N)N,2,1.587347062,4350.000004346663
1359,0.4428108596432611,0.93785929252681,0.0177200657178487,0.0307404077799157,0.4313133507299235,0.0448711045117825,0.1357304859102274,0.020098969839341,0.3515915254659409,0.5245475438654998,0.0875879453628142,0.8486712077362885,0.5385900491422925,0.3619096757563482,0.1113302282287915,0.8698217615411449,0.007764696462892,0.5509698190103693,0.0196009410750525,0.0,0.8550275954514804,0.0,0.0333549539632955,,,0.0,0.165082189511986,0.4881069838245961,0.0,CCCCOP(=O)(OCCCC)OCCCC,2,2.128296871,1981.999997894347
1360,0.1778761973662459,0.5136774282985921,0.0,0.2272835681636431,0.4280113563803355,0.0,0.2091794270311745,0.0054506833047608,0.3524254231372976,0.1999641089156255,0.1429506324291177,1.0,0.4031486303415489,0.3609211304764748,0.1051378085562347,0.9680083077645856,0.0,0.7263369479181745,0.0,0.0233178474462912,0.3135736628326407,0.0,0.0056720668050891,,,0.0,0.5908965427114073,0.791695929256973,0.0,CCCCCCCCCCCCCCCCBr,2,1.989939369,3124.999999012185
1361,0.5769772057800171,0.9368645017039742,0.0143549951503394,0.2591277681865225,0.51388322880426,0.011719501361781,0.0126038704083708,0.0382214061728041,0.3254011348988166,0.3385599463937872,0.0474637397507181,1.0,0.5059818208164681,0.3558345550086976,0.1861808476863245,0.9431449714266468,0.0053748415262029,0.4960611196882468,0.0130241913758732,0.0858951583658691,0.8532404684895735,0.02720462478391,0.0197973844631235,0.2308467042045497,0.0349164124699611,0.0212165161981425,0.0347525888438635,0.4882402250751269,0.0952255970069114,CC(C)=CCC(C#N)(CCN1CCOCC1)c1cccc2ccccc12,1,2.940130329,400.0000000973484
1362,0.5747162354466002,0.7543370435284317,0.005103030542964,0.0819100255175233,0.3617688768985178,0.0,0.287037982894412,0.0197622370965829,0.3544999953886275,,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]1,2,2.297198729,1060.000000621738
1363,0.5734027176104,0.7067546173837602,0.0206021496862566,0.2741164241685517,0.2987700250050758,0.0,0.007173607640459,0.0122777884369233,0.3545334586625918,0.2338946771646707,0.0558197813367473,1.0,0.4834678753255075,0.3607539055157032,0.0948573660247206,0.9673125176239262,0.0,0.7147641664971092,0.0186921930281424,0.0528631719455289,0.4442684806165997,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0181379443109865,0.0174347479000089,0.5357255774313161,0.273140135798182,NC1CCCC(N)C1,1,2.466571072,390.00000034694943
1364,0.5737013636829393,0.745414097022252,0.0151744888061917,0.2883780755727963,0.4002390061253733,0.0235816948864559,0.0110172031608624,0.0133465268276579,0.3490101875768552,0.463600369756683,0.0292568759261472,1.0,0.5673826467874029,0.3571879154578304,0.1736651992084755,0.949721117768561,0.006048062309157,0.46197517718249,0.0137677125051633,0.0308318529378149,0.8566161330652087,0.0094099417609976,0.0185516632074977,0.0822734927151941,0.0456588129002588,0.0060459814369954,0.0348394224121747,0.4879539978116448,0.0825696961634537,CNC(=O)Oc1ccccc1C(C)C,1,2.632897999,450.00000046028697
1365,0.5765534147120956,0.7389388287937376,0.0145925295433401,0.2866116798555527,0.490660799473504,0.0119687072536806,0.011178048436541,0.0370586427592079,0.3548426764740099,0.3891296296172836,0.0286976568648714,1.0,0.5470502902745141,0.3572458267692118,0.1917984907359796,0.9500442997551942,0.0,0.4910210141639325,0.0132397047466819,0.1080337737127849,0.8543218808691296,0.0293940642763839,0.0276055663924189,0.1777326188803293,0.0224909746425996,0.021547051004301,0.0347745845010139,0.4877343774963358,0.1707776367314614,CC(Cc1ccccc1)NCCN1CON=C1c1ccccc1,2,2.67829386,648.9999997712742
1366,0.4424354808057058,0.7474048675441334,0.0324867871493893,0.2868962793549869,0.5200917048887596,0.0715169815319668,0.0114790622246778,0.0438203573478798,0.3488853201294891,0.4031073224603744,0.0285147803335563,1.0,0.5508431424619411,0.3569854324234669,0.2154497522479108,0.9487208220040014,0.0117990747112911,0.4124588565462386,0.029475045347605,0.0524282837148027,0.8566314004210822,0.0243170187003995,0.0375529824267492,0.294743085785929,0.1430200535912357,0.0112819549522427,0.0348527768361586,0.4879044967702209,0.0,CC(C(=O)OCCOCCO)c1ccc2c(c1)C(=O)Cc1ccccc1O2,1,3.153698803,259.9999997238906
1367,0.4422535343919227,0.7361906650354112,0.0147667214315406,0.2849723733099781,0.4120825790503186,0.0244962839219488,0.011238442650338,0.0112589689847476,0.3472797551861803,0.4032571783595283,0.0489479309358998,1.0,0.4877013888392812,0.3570219143693303,0.1640727619075107,0.9489436784207784,0.0117990747112911,0.5806717929130795,0.013397747885275,0.0,0.85565569507613,0.0094099417609976,0.0112384895374566,0.1388580146144426,0.0491289163391381,0.0060459814369954,0.0348385659515486,0.487952972319272,0.0,CC(C)Cc1ccc(C(C)C(=O)O)cc1,2,2.266025846,1117.9999996823285
1368,0.5815815119493621,0.7365311487445042,0.025119262059819,0.292192376208284,0.4122393526380769,0.024042987249096,0.0660244520286024,0.0240793502187346,0.3472773585583504,0.4235752953459557,9.134120781371808e-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-])cc1,2,2.317750029,1099.9999996004024
1369,0.4395947088695235,0.7641644379550396,0.016017735901344,0.2896565607539614,0.4742887920412406,0.0252681807945478,0.066242637139768,0.0103867997195363,0.3543328266472299,0.3829435480410822,0.0095658209163945,1.0,0.6820414155720665,0.3570197268152703,0.4097552274871901,0.9485145831145756,0.0,0.6227161381571935,0.0145327849715342,0.0767670325442437,0.7124214375095259,0.0375417493812017,0.0468237007768363,0.1410182076845456,0.2340464052883069,0.0078539602728708,0.2040457591418349,0.4882607461057859,0.0,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,1,3.837290847,59.184000012491055
1370,0.5745587439128708,0.7271861445147547,0.0120905006037332,0.0951798605297428,0.4748713207316745,0.0,0.1391816208270786,0.0691688567899116,0.3488649490805524,0.3121099922169109,9.134120781371808e-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,2,2.176879993,3000.0000017900156
1371,0.9956560907255116,0.7438235970408733,0.0206061085928066,0.3369252473481426,0.3614837019612164,0.021790852418306,0.0107268664234095,0.0051008047451051,0.3544958691563604,0.4101247189567306,9.134120781371808e-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)ccc2o1,2,2.182209156,999.9999993370108
1372,0.6024076567323917,0.7464790586638452,0.0487974821354341,0.2900061162978219,0.5171247005012578,0.0476246821355519,0.0660274813462539,0.0301519468075886,0.3468507110394503,0.4576271732325108,0.0192231771562905,1.0,0.7309099277915881,0.3574247264650302,0.2613071851885448,0.9508562955134944,0.0281328165666183,0.3779902198565829,0.0442736301431367,0.0485116829857878,0.995202011337831,0.0240253841266042,0.0621513393875751,0.1668978508739218,0.111574874725473,0.0112819549522427,0.2040017891606584,0.4852851146308109,0.1883564509024173,COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O,3,1.795986164,6250.999995693359
1373,0.5761588877031654,0.9368205227706072,0.0195649161701538,0.2665988632657496,0.4951032461920417,0.0343675026457437,0.0660693779149229,0.0230752137377769,0.3545260411163432,0.4030786713611586,0.0277625620522294,1.0,0.7023969859348994,0.3567606447087977,0.2691661714893714,0.947451988320417,0.0057442031551818,0.3790611630863677,0.017751117975611,0.0997555938536303,0.8558054128565007,0.0607918972200405,0.0462833290067789,0.1633571398899031,0.071686106072974,0.0269861696815648,0.2040105808113377,0.4879882148236587,0.1139144271498467,Clc1cc(Cl)c2oc(C3(Cn4ccnc4)OCCCO3)cc2c1,2,2.548026843,999.999999674517
1374,0.5772686359588739,0.93637146253832,0.0385399552643559,0.2688144211028461,0.5311957015469272,0.0353011962482369,0.0660275199297187,0.0373263409106112,0.3488439729980661,0.4725780084349378,0.0384466847597221,1.0,0.6985754976574601,0.3574603084580666,0.2251842011270737,0.9509035445331564,0.0226501743224769,0.395483062665336,0.0349670444137138,0.0836365065494514,0.8567338153627478,0.059076538766416,0.0650033375774134,0.1334180167715093,0.0623391048592016,0.0191610462973207,0.2040017899266759,0.4878978748249405,0.183761352211509,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,3,1.624087,10001.0000014295
1375,0.1420982624028288,0.7518559107995889,0.0,0.3249628994691722,0.3404179848404487,0.0,0.0116418646935064,6.257541731269304e-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)c1,3,1.415426574,5157.000004843329
1376,0.5742950392793309,0.7559236782889553,0.0093232249252756,0.284826247998398,0.4874659663152858,0.0118621935246749,0.0660274744373528,0.0313436793430323,0.3491210764533375,0.3585965428849162,0.0184810815636996,1.0,0.595366943573847,0.3568935766389473,0.2418350917146455,0.948317587666139,0.0,0.5095976938720397,0.008458899804242,0.1063173064662952,0.8556518470309578,0.0377812900750634,0.0264855623878942,0.2972316573323958,0.1230109969378057,0.0183067505773315,0.2040017868770878,0.4880207203788994,0.1256370104684696,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,2,2.257220641,1730.0000010317797
1377,0.5751522140824414,0.936114325182026,0.0178744630732991,0.1140866542969078,0.3719042782739921,0.0126340903972739,0.1358731578386048,0.0203924268637854,0.3531416520794134,0.3790454322621233,0.0148773660516484,1.0,0.9057303884908608,0.3622475912714726,0.3418091421821526,0.8451141996108297,0.0099461415073285,0.5757157601544098,0.0263608771394191,0.0506461530404891,0.7151836545601413,0.0051802694592421,0.042307718100847,0.0182557251738753,0.0072535438822354,0.0099345612458998,0.2040281859913699,0.4883121888440719,0.2074649596562419,OC(Nc1nccs1)C(Cl)(Cl)Cl,2,1.995694851,2500.0000008987063
1378,0.9965233954470072,0.936152827031562,0.0186622854767513,0.275847466457863,0.4586132019768874,0.0560260602119351,0.0660855696015702,0.0245134100203779,0.3524384022859924,0.5021201937970874,0.009205005846731,1.0,0.8780717840967642,0.3573340156153603,0.304773005488836,0.9503058450494072,0.0119117249191058,0.3794343254441099,0.0169321671665379,0.0,0.9966176631716576,0.0486607667779865,0.0549744412105378,,0.1578272880352551,0.012526341759891,0.2040106064280285,0.4131884013743316,0.1357250032928495,COc1c(Cl)c(Cl)c(OC)c2[nH]c(C(F)(F)F)nc12,1,3.49841808,100.00000001459108
1379,0.5749635487263387,0.7497714659126878,0.0244224945070171,0.2959018658349527,0.4685647177631874,0.0244962839219488,0.066027408755527,0.0232657162366083,0.3491208816989556,0.425863001170856,0.0092811500413886,1.0,0.6652635709459677,0.3569988859698768,0.2861039982691915,0.9488512841513704,0.0120451064714214,0.5432254105658363,0.0221583664086492,0.0706502983327036,0.8556444160136155,0.0216648962018657,0.0312232693318061,0.2204931332147917,0.1277784536426987,0.0122172715355769,0.20400178619719,0.4880110070634088,0.1276376109388352,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,3,1.670277966,6126.000001453146
1380,0.3443874746357012,0.935192583590578,0.0,0.0215102027798683,0.2707471917108931,0.0,0.6409931166076119,0.0068288521817755,0.3524658694710765,0.3364116560704155,0.038361667847145,1.0,0.6021191208795375,0.3637665853790292,0.2116875522333706,0.4904563659219202,0.0066437909032682,0.7080613890505209,0.0,0.0,0.2878571467613613,0.0,0.0181319582159129,,,0.0,0.2040345798511845,0.7962553316607532,0.0,CC[Si](Cl)(Cl)CC,2,2.082277062,1299.9999988579327
1381,0.9956564228028226,0.9391359877071964,0.0164571745283952,0.2289907925173108,0.4957281228115962,0.0344440473825803,0.2091795675080185,0.030898091307775,0.3491314344874698,0.3711404229958717,0.0085390544487978,1.0,0.6946877893551828,0.3570141285021343,0.2701882925071272,0.9487680456190908,0.0056825382207575,0.5205834582014102,0.0149314847075303,0.1217572119039115,0.9951932600389312,0.0539206838483966,0.0389283302553269,0.2424617996199858,0.0776295671536904,0.0282413118232314,0.5908965436226806,0.4132595571779575,0.1170901748526013,O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1,2,2.120524427,2858.0000005512507
1382,0.4399857198082926,0.93633888214689,0.011662938696332,0.2574688155493838,0.3739705043626684,0.0243535917590549,0.0088133943703866,0.0227191328251326,0.3418298432754991,0.29385405221766,0.0752266322500886,1.0,0.4796836786201938,0.359228082495103,0.1236183824113024,0.9597035414889272,0.0055595223406923,0.5026949297459646,0.0105817065067078,0.0,0.8537151891168585,0.0338062509321924,0.0122308077502183,0.0213118718430335,,0.0266429798861127,0.0347572287599183,0.4882128573028809,0.0,C=CC1(C)CCC(C(C)(C)O)O1,2,2.170394382,1150.000000120161
1383,0.4423235206943785,0.729935946144295,0.0184207921772006,0.3486541009518406,0.3568538620714234,0.0362157852837298,0.010914325426333,0.0184461569584878,0.3490449493705903,0.4193998965622064,9.134120781371808e-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)cc1,3,1.434081075,5600.0000038024855
1384,0.4394278465307955,0.936178730558783,0.008008867950672,0.2654823831061747,0.3576103798846617,0.0126340903972739,0.0111039356472067,0.0052246875684245,0.3532232310347518,0.3318409808535696,0.038731355634728,1.0,0.460981492267459,0.3571246292492556,0.1594635129772204,0.94940549231099,0.0,0.6118415614149729,0.0072663924857671,0.0,0.7122066948546958,0.0109890109890109,0.0058455956917257,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347353902234093,0.4883122257311396,0.0,CC(C)(C)c1ccccc1O,2,2.241223383,861.9999997343976
1385,0.4420371802298173,0.7396980930311943,0.0812407213127733,0.2604562818374135,0.4850542561830453,0.1365166115893222,0.0067356024314884,0.1167895066354397,0.3416242852295892,0.3920388533892205,0.0721467996258927,1.0,0.588443396430838,0.3613489603627844,0.1531642193824905,0.9697262447129998,0.0615854644788788,0.5193390594854239,0.0737091647060935,0.0,0.8548331344577105,0.0,0.0641099526615165,0.1164668679372551,0.1401111639669332,0.0,0.0348545655761104,0.4879716201566492,0.0,O=CC(OC(C=O)C(O)C(O)C(O)CO)C(O)C(O)C(O)CO,2,1.990335049,3499.999996043247
1386,0.9956562041013222,0.765646503416532,0.0277756883548763,0.3170557488088701,0.4161971384624351,0.0353586364180732,0.0116370414845649,0.0162971983125401,0.3472951686145651,0.4760293074849062,9.134120781371808e-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,2,2.550637348,582.9999994453743
1387,0.4423185601746258,0.740093971191342,0.0220748629228607,0.2929138665843422,0.4735193760045049,0.0479352866455109,0.066069316294588,0.0174293772923597,0.347290450850209,0.4488118143750366,0.0193148488112453,1.0,0.6476066023612945,0.3574405794534429,0.2818212003357649,0.9507030146985226,0.0119837555257806,0.3948772441768696,0.0200283759271564,0.0219728006738215,0.8557027737559245,0.0265535310873126,0.036473340441799,0.1902313065374404,0.0731219213435424,0.0112819549522427,0.2040105792912573,0.4879274874113231,0.0,CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O,2,2.764255787,563.0000000695953
1388,0.442418455092318,0.9363394545050806,0.0331875136087412,0.2538202875586269,0.5221649386071797,0.0607120692056787,0.0096043961903174,0.0417952815252515,0.3488524620506723,0.4119886190962022,0.1245507693844957,1.0,0.4951167071918229,0.3588185788751143,0.1383215839640953,0.9576970161250888,0.0121174181933772,0.4091954863036866,0.0301108097914907,0.10644944970101,0.8565768682782678,0.0368035844001598,0.0294727946735816,0.2207952826595315,0.0644155226671887,0.0316912782441449,0.0348497654965717,0.4879043396519066,0.0,CCCCC(C)(C)C(O)/C=C/C1C(O)CC(=O)C1CCCC/C=C/C(=O)OC,1,3.844,56.50726000341757
1389,0.4416189396090582,0.9361516663059573,0.0171697777073972,0.2657565858166223,0.4893367888537827,0.0354438884111308,0.0114911035650623,0.0189421549919081,0.3489255219068681,0.3636928834924116,0.0482058353433089,1.0,0.5008067683969022,0.3569629485990708,0.2025929041987458,0.9486348774491136,0.0,0.3750938965659405,0.0155780248199565,0.048677497658882,0.8558469941904271,0.0173026177257567,0.0180781091446557,0.229421321966168,0.0612151041700302,0.012091962873991,0.0348179377588134,0.4879716200554621,0.0,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,3,1.491868491,10001.000004299243
1390,0.9956565496280192,0.7670431565422332,0.0260416872859716,0.2860292465881179,0.516564890562515,0.0353586364180732,0.0116895564695364,0.0539090088559451,0.3472757387105891,0.45660710411682,0.0381721365734523,1.0,0.6474441027281438,0.3565503418179281,0.2035436509511337,0.9466669370243048,0.0170876751577291,0.446962766854045,0.0236274492196619,0.1916315716551994,0.995193500376025,0.0682093562163715,0.0453984554253981,0.2617519466837295,0.156047894682734,0.0502890519728546,0.0608287890145076,0.4132594904492193,0.1599884244662597,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,3,1.680518018,7499.999995978204
1391,0.995656515887019,0.937763115978556,0.0160494071537441,0.2486100337426603,0.5276861248965568,0.0353586364180732,0.0115795758115222,0.0353637280099273,0.3491222164839608,0.3513573550374896,0.0753279598151849,1.0,0.546716777807694,0.3568892893292179,0.1929348630276779,0.948272016843122,0.0,0.5276836449000233,0.014561520087642,0.0788598696875672,0.9951928055111906,0.0578677687250485,0.0251405114780174,0.3190512567196387,0.0873961061010331,0.0258062219520783,0.0608287885464855,0.413259534077762,0.0504346877234025,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCCC(=O)c1ccc(F)cc1,2,2.581484297,999.9999992880132
1392,0.443492292184527,0.9410171855278312,0.0350402818741463,0.0322108515249759,0.4690716133985783,0.0558148956936112,0.1359166618301435,0.0248666988009044,0.3456876467018049,0.454030765356842,0.0073150520623366,1.0,0.6359250286346697,0.356605783550638,0.3224025716326689,0.8461923630595244,0.0263830245463279,0.5310248598799684,0.0348018174960938,0.0730162464883231,0.8559445302607724,0.0336560873299338,0.0359856268875838,0.218038114287651,0.1685976890274326,0.0146828195105527,0.1745516925350694,0.487888386525541,0.0,O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O,3,1.158784518,19999.99998726317
1393,0.581582849601489,0.7366062294995914,0.0336348700488924,0.2632294740665797,0.456786268503717,0.036534385483476,0.0662859850613414,0.0338388489270811,0.3473054424772255,0.4221749346713554,0.0251498699312757,1.0,0.7741036623793435,0.357223811516724,0.2750090456002251,0.9499643113023352,0.0217429724943573,0.3983943502137449,0.0305166933065138,0.0530777646239325,0.9952013002874346,0.0333113503497765,0.0487823150914353,0.1378920893605332,0.0744656605843202,0.0154123756037806,0.2040149870929468,0.4852863490955404,0.1332181571031623,O=[N+]([O-])c1ccc([C@@H](O)[C@@H]2COC(C(Cl)Cl)=N2)cc1,3,1.706315155,6000.0000031543495
1394,0.4426002387952439,0.7085475211647403,0.0208238484530572,0.276113534586534,0.4749748422044856,0.0471633897729119,0.0073312989171586,0.0254887345313112,0.3488704371046865,0.393627364236304,0.1167534800811477,1.0,0.4813937836760906,0.3608891840019691,0.1172174662388172,0.9678365951960076,0.0,0.4098253496601818,0.0188933388408972,0.0561790697707233,0.8568320326677593,0.0,0.0248604991998743,0.1339259635928686,0.0154739299563661,0.0,0.0348577857237127,0.4878635274678566,0.0,CCC(CC)COC(=O)CCCCC(=O)OCC(CC)CC,3,1.747837381,5619.999998956537
1395,0.4399624521678686,0.5084062396768333,0.011662938696332,0.3068990426275763,0.2904098105702824,0.0243535917590549,0.0057617331669952,0.0252610819904528,0.3524253841525919,0.2441174611712927,0.0292568759261472,1.0,0.4834678753255075,0.3620531240868667,0.0910319000786499,0.9734750651343655,0.0,0.4925334316830933,0.0105817065067078,0.0867105110487778,0.8532390112891197,0.0,0.0120328939761772,,,0.0,0.0347566759309919,0.4882142796440597,0.0,CCOCCCCO,2,1.470469295,3999.9999967111926
1396,0.5886977238229434,0.7306153764669397,0.0467348918228785,0.3326276752108211,0.4366265897015976,0.0468336806959526,0.0089309046498371,0.0350693977985469,0.3472405158279515,0.510914247682411,9.134120781371808e-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)N1,2,2.595830059,604.0000006576734
1397,0.9960903550924642,0.7620523775331375,0.0293711276945307,0.2666902513877023,0.513046063950878,0.0806075961269416,0.011193302067237,0.0389628427068835,0.3488473599442056,0.5410853137307249,0.0390127256387525,1.0,0.6733239161526171,0.3571177273244412,0.2170629106366465,0.949387199397208,0.0301606341194927,0.4060933298509741,0.0266482283004974,0.1001385477618766,0.9956235240273784,0.0242925142847023,0.0485629307450011,0.1432916025440206,0.2574075172471955,0.0101017490821426,0.0608525966199576,0.4132237874594233,0.0481842637040804,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F,3,1.764360601,6320.000006098863
1398,0.5759214139955622,0.7439521940673701,0.0125022268849343,0.2691362492501785,0.3614837019612162,0.0,0.1358648131298206,0.0101390340728975,0.3490574484295038,0.3794628766868274,9.134120781371808e-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]1,1,3.090260405,149.99999996974182
1399,0.5736090870394046,0.7457812233380994,0.0275381539618757,0.335318546793356,0.4363649875453265,0.0371303743192227,0.011057080854998,0.0163582793380527,0.3491487886179231,0.3885546156585281,9.134120781371808e-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,3,1.534076504,6701.999995345437
1400,0.4413914763473099,0.7033542444263012,0.0067578534808685,0.2856036428080862,0.238286411496581,0.0118621935246749,0.0069174418866906,0.0064171610508044,0.3417774751983726,0.312755500338348,0.029998971518738,1.0,0.4669148854654289,0.3609783847300322,0.1070075998095087,0.9682259119686092,0.0,0.5331055437439924,0.0061313553995079,0.0280895348853616,0.8546091246886651,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0348049393354123,0.4880212954970748,0.0,CC(C)CC=O,3,1.1525586840000002,6061.9999995975895
1401,0.4426406938910976,0.9378569248122298,0.0244779191987173,0.0244095044850975,0.3820220915044258,0.0572605691101522,0.1391437445101965,0.0329655045716465,0.3490910659674452,0.4600164953673079,0.0103079165089854,0.8562454352814747,0.704221146945595,0.3637352732789748,0.1737900443869172,0.8419624916777139,0.0126722735438417,0.4107950823223989,0.0348197769436611,0.0622072743309023,0.8565875446005645,0.0,0.0440181950649037,0.0182557251738753,,0.0,0.1745771071745705,0.4878967949992582,0.0,CCOC(=O)CSP(=O)(OC)OC,1,2.772866329,385.00000018550685
1402,0.4422905966028536,0.9365895476282042,0.0184207921772006,0.2648178774962321,0.5218892578723454,0.0362157852837298,0.0116545573129505,0.0179377671254238,0.3490396203070005,0.3915193070210767,0.1633837830314612,1.0,0.4549333574943542,0.3567215857618509,0.1302382955563368,0.9474392341447652,0.0,0.4102586734954726,0.0167130619062157,0.0280895348853616,0.8565195999359121,0.0132215227408378,0.0183884786552661,0.1401250006958845,0.0573109837035973,0.0045344860777466,0.0348409596104778,0.4879418368127733,0.0,CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,2,2.047673089,3500.0000034713216
1403,0.5760909733488446,0.7289045722354176,0.0394465448643084,0.342463084571241,0.4443849002454405,0.0588828911346929,0.0076097360848421,0.0431979691958936,0.3485111141458731,0.5001851197984227,0.0103079165089854,1.0,0.7025672883989139,0.360146357668,0.2028723797843656,0.9645974475681036,0.0117884279237596,0.3934501038005547,0.0357895871123003,0.0265388823119662,0.8567300456184985,0.0126890169052664,0.0508184357348565,0.0435032905421617,0.0541065839745919,0.0031415841091483,0.0348517010209805,0.4879003265862141,0.2116498132289215,CCOC(=O)C(=O)Nc1cc(OC)nc(OC)n1,2,2.2028117380000003,1599.999999333914
1404,0.6027495516872394,0.747383379694332,0.0454403293810249,0.2896428375543604,0.6073938705108216,0.0237243870493498,0.0660688552222704,0.0357684615218892,0.3489072365922436,0.4216935359935814,0.0383550131047673,1.0,0.6642278069747749,0.3566852840537887,0.2844243182232017,0.9472227787888092,0.0119940883245286,0.528511655354047,0.0412277078357069,0.0,0.8558373298677114,0.1108171090708314,0.0794021098297283,0.4080899272343823,0.2237039158606925,0.054034069593748,0.2040105969103579,0.4879708687594989,0.2379437800273708,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl,3,1.7947958169999998,10000.999993097486
1405,0.5815886084876867,0.7599933569320166,0.0234644391219145,0.3193000521333461,0.46888681485099,0.012180793724421,0.0121781013187876,0.0243264785847583,0.3473229822439645,0.441041610240047,9.134120781371808e-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-])c3cc12,0,4.04676822,23.99999998125725
1406,0.5740544332280375,0.7350278966903898,0.0080405392030721,0.2781470004744608,0.3726075172317473,0.0118621935246749,0.0660245949290445,0.0231641983284399,0.3473583014216088,0.3924123204372625,0.0665955756991949,1.0,0.5855903283795156,0.3607881642758394,0.1472683347884752,0.9674197685916812,0.0,0.5152134369302165,0.0072951276018749,0.0550633054280542,0.8556502195564992,0.0051802694592421,0.0184100237290347,0.064841172515822,0.0072535438822354,0.0222143542724669,0.2040017833935704,0.4880208491449465,0.1114247476290328,CCN(C(=O)Cl)C1CCCCC1,1,2.675975287,400.0000001148177
1407,0.5751079793478764,0.7112759671296447,0.0201904234050555,0.3021643442827009,0.4622628222027229,0.0218569998443633,0.0091064433088777,0.0258590616171126,0.6276019049183383,0.3596638580156108,0.0379892600421372,1.0,0.5693124531538529,0.3591416808351376,0.1875315798872927,0.9593472293748851,0.0,0.3724835675993082,0.0183186365187406,0.0572634389105794,0.855370005829097,0.0126890169052664,0.0266399079691906,0.079419384630915,0.0013188261604064,0.0098730463433186,0.0348172670849366,0.487964872279371,0.1256086778139039,C(=N/CCCCCC/N=C/c1ccco1)\c1ccco1,1,2.745,489.9188959934951
1408,0.4426474879520299,0.7388420310164653,0.0244779191987173,0.3423140982042882,0.4092155957621152,0.0588828911346929,0.0087343348281815,0.0321675326719873,0.3489071412869307,0.4803322793558423,0.0307410671113289,1.0,0.5625405056035067,0.359209239580109,0.1569225924228494,0.959329128969656,0.0118500928581839,0.3759698464249894,0.0222086528618379,0.0,0.8568770889344255,0.0,0.0308737494574787,0.0588511600664416,0.0345428495674741,0.0,0.0348611092394411,0.4878636630406759,0.0,CCOC=C(C(=O)OCC)C(=O)OCC,2,2.368780241,924.9999999716512
1409,0.575296438220229,0.7558314190811415,0.0317504305310873,0.2980721363625062,0.5369939843169206,0.0355865805740247,0.0660276185461627,0.0290845395089621,0.3488670369503912,0.3768733985358903,0.0197823962175663,1.0,0.635210344659546,0.3570231159748961,0.2399557962475655,0.9489284226240428,0.0,0.4469369815472218,0.028806953898098,0.126933887676454,0.8559974383972253,0.0495384335947182,0.0439743881286326,0.2862527272337335,0.100765339560099,0.0299949874190335,0.2040017901126227,0.4879708655549984,0.1282798257389481,Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)Nc3cccc(Cl)c3)n2C)cc1,2,2.474975072,1420.0000006054279
1410,0.5740446384641673,0.7523595214446407,0.0085908272135236,0.2288435504415721,0.4530186262319058,0.023439002723562,0.2092162327573016,0.0387297960058681,0.3524385565070518,0.3594675820675732,0.0302735197050079,1.0,0.6170186508375312,0.3572603170965172,0.189735995912374,0.9493918295420108,0.0,0.3771270903797962,0.0077944002442484,0.0725375296751014,0.8536552035497348,0.0166750357136659,0.0317249634655533,0.1052333245741495,0.0512502846513989,0.0045344860777466,0.5909052765729239,0.4881802123836994,0.0693550888173963,CCN(CC)CCOCc1cc(Br)cc(Br)c1OC,1,2.8977754960000004,499.9999996445701
1411,0.577354498480241,0.7276938142682758,0.052012114254043,0.0958203026152273,0.5189858023017719,0.0476618015567111,0.1390233993917896,0.0571628185171535,0.3250770442673686,0.4946416640129088,0.0394734512273189,1.0,0.7860785026708557,0.3622949829015214,0.2349941877000821,0.8362630941639152,0.0120961246183141,0.5007769467568776,0.0835401663044844,0.2642465553507639,0.8572105056624582,0.0,0.0893847419746615,0.0432677926842312,0.0154739299563661,0.0,0.1753686176073954,0.4875996960711444,0.2580112477000391,C/C(=N/OC(=O)N(C)SSN(C)C(=O)O/N=C(/C)SCCC#N)SCCC#N,1,3.764,80.00145773099995
1412,0.5737906649159623,0.7412447057689395,0.0384132702547556,0.27331311575375,0.4955390675309028,0.0590255832975868,0.007245956795401,0.0497830336792436,0.3488870455704859,0.452770187482135,0.097052302382659,1.0,0.580632302731612,0.3608364004423809,0.1392607217504033,0.9676108332793246,0.0299028902794012,0.4127220688848911,0.0348521039492824,0.0286317194552897,0.8566937138190873,0.059290472220245,0.0437174124720885,0.0991077136642856,0.115754087992646,0.0268129257846201,0.0348536100465342,0.4878989851650986,0.1040392304369483,CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C,3,1.534579415,10000.00000939092
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1435,0.4423078862717176,0.7414868337970912,0.0153724341336922,0.2730148411379526,0.4042895328715221,0.0353011962482369,0.0109506950259343,0.018946063281924,0.3491611407102311,0.4422093361852036,0.0283217811135052,1.0,0.5453047317020261,0.3572462026572143,0.2084874257419696,0.9500419115499056,0.0060587090966886,0.4127253689930175,0.0139473069808372,0.0,0.85654546429881,0.06943537102232,0.0187818271383898,0.102250977764965,0.0575264994862477,0.0431305739772153,0.0348416805814559,0.4879382460314327,0.0,CCOC(=O)C1OC1c1ccccc1,2,1.922057181,2299.9999974387456
1436,0.4400694041708457,0.7045119930471622,0.019671806647004,0.2882791449193114,0.3139284669216426,0.0369876821563288,0.0054219810903257,0.0360852126161127,0.3524244686691215,0.2935852661643097,0.0385383564146769,1.0,0.5163176436732908,0.3624188760403852,0.0997079133264545,0.9750527415816704,0.0060587090966886,0.5005266575389122,0.0178480989924749,0.0,0.853358154868521,0.0,0.0176647937240504,0.0307023477131375,0.0048356959214902,0.0,0.0347632433260291,0.4882057842329629,0.0,CC(O)COC(C)CO,2,1.4624659759999998,4625.9999949347975
1437,0.5958582303839337,0.9378604143900422,0.0278786199251766,0.0244091704192631,0.4439880942077197,0.0336788742236962,0.1391438096694119,0.0233071174122857,0.3490301188524543,0.4614372342134824,0.0291962032545843,0.8515327730584009,0.8301180486175291,0.3592208914747749,0.2223177248690372,0.8419723321189435,0.0067472271147498,0.4977576619545331,0.0379052100357392,0.0265388823119662,0.855752259670158,0.0161929921688284,0.0586140910610521,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.2040017896641146,0.4879741965397302,0.1462886138530694,CCOP(=O)(OCC)SCn1nc(Cl)ccc1=O,0,4.796,5.0020578891823595
1438,0.574715813417374,0.7638195754979659,0.013111898493636,0.2186743144898668,0.390940660143549,0.0126340903972739,0.4200408014599841,0.0102629168962169,0.3543529582721769,0.3920839547657418,9.134120781371808e-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)c2cccnc12,3,1.609952794,7500.000006032152
1439,0.575176872939277,0.9375184996019282,0.0160810784061442,0.2308970562421445,0.3599949460183251,0.0237243870493498,0.2091467223784255,0.0261658286821851,0.3489207248199524,0.4240144319079252,0.0286976568648714,1.0,0.8794784482470173,0.3611650485923093,0.2790553638710822,0.9692067421260914,0.0173476362756684,0.5596021405904096,0.0145902552037499,0.0515200627585788,0.8558536690089055,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0321822507878165,0.5908965890567628,0.4879712927176136,0.234796002850335,CC1(C)C(=O)N(Cl)C(=O)N1Br,2,2.239851979,1389.9999997784794
1440,0.5732471021453016,0.7537273231390108,0.0103010748431283,0.3236717478378156,0.3607578458841398,0.0,0.0123753569823303,6.257541731269304e-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,Nc1cccc2ccccc12,2,2.307720539,705.0000001451587
1441,0.5732583889341074,0.7465568938451087,0.0311249232961855,0.2968077713565185,0.4821157841598399,0.0471633897729119,0.0660679128766104,0.0122564220680477,0.3472385826320822,0.4687652710415048,0.0103079165089854,1.0,0.7062456127064249,0.3572153038594112,0.2962095175903811,0.949704720996454,0.011973108738249,0.4482381570978177,0.0282394353549684,0.0439456013476431,0.856947308035187,0.0298578373769484,0.0422866015394444,0.1925672762836447,0.1156376860525054,0.0104719470304945,0.2040105799492171,0.4878630737207688,0.0483650909579188,Cc1cc(OC(=O)c2cc(Cl)ccc2OC(N)=O)ccc1Cl,2,2.133745788,2499.9999979014674
1442,0.5746673601954295,0.934978594384822,0.0279775925889269,0.2696285763734607,0.4623594334296175,0.0354438884111308,0.0106973045932257,0.0371201385624689,0.3488688745861306,0.4643809748301982,0.0389142321660431,1.0,0.6140660548947983,0.3574388050860296,0.1669540604267858,0.950990972867748,0.006048062309157,0.4623399766196248,0.025383883191753,0.1373149740772044,0.8566735631264323,0.0103605389184842,0.0379987223207759,0.0862633072472379,0.0287632497431238,0.0060459814369954,0.0348440936607251,0.4879121050175543,0.1852629740656295,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,2,1.969011874,3000.0000006265363
1443,0.9965240353970471,0.9402758413321164,0.0121578020150834,0.262409672650782,0.5293670163634387,0.032587057488373,0.0119257158449538,0.0149877504587259,0.3534035491418528,0.4644829831605782,0.0173781709014452,1.0,0.6075306088457618,0.356711456699808,0.2705733950746449,0.9474494633306256,0.0171505641308652,0.5099835993095406,0.0110306926958926,0.0,0.9966182827407708,0.027287508215323,0.0376892172831348,0.2615566975661749,0.0345428495674741,0.0232531915937725,0.0608763541079843,0.4131883469688168,0.1399853519883994,FC(F)(F)c1cccc(C(c2ccccc2)(c2ccccc2)n2cncn2)c1,3,1.7040188930000002,7499.999991490602
1444,0.5755040405443019,0.7411322948476212,0.0133098438211365,0.2890555982165248,0.4475521035440739,0.011719501361781,0.0660856633510079,0.0258725069857828,0.3526409408583268,0.3464880007805582,0.0287893285198262,1.0,0.6517789759253664,0.3572414673706211,0.2172891172502019,0.9497616602928362,0.0,0.5068004712651433,0.0120759325443149,0.0861669425935053,0.8533600238161403,0.020597102299143,0.0317795015238342,0.1517643884037874,0.0654095241471157,0.0138395559296488,0.2040106045332345,0.4882402873133166,0.1411607758224233,CCOC(C1=NCCCN1)c1ccc(Cl)c(Cl)c1,1,2.88996759,369.999999630115
1445,0.5815811535008713,0.9412276935368568,0.0433658623488192,0.0315735943725295,0.4351800733531767,0.0456414066922704,0.1359126900851383,0.032005808583143,0.3465344115312542,0.4323920868453659,0.0175316273635084,1.0,0.7487677446464925,0.3572063481496667,0.2165825284436912,0.8463983054941459,0.0148357820103616,0.5243209074131632,0.0423555611429392,0.0817094840792222,0.9952012957031316,0.0124260028731327,0.0490608074302735,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.174549956890077,0.4852851489623093,0.1458205064128305,Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCO,2,1.7651182580000002,4469.999995594539
1446,0.5732457364668069,0.7264467630376016,0.0250677962746689,0.1187192296458495,0.3145077729889899,0.0244962839219488,0.1356640434085577,0.0295059126273256,0.3473070687160982,0.4131721314690239,0.0184810815636996,1.0,0.6775642232992325,0.3619409024701163,0.1472090146043337,0.8490517001876797,0.0119220905913562,0.5841158047823942,0.031831324868447,0.0,0.8556552112563001,0.0,0.023040493954636,0.0277427029091172,0.0145070877644708,0.0,0.1745026029825341,0.4879529725916594,0.1197397559387606,CSCC[C@H](N)C(=O)O,3,0.6175099820000001,36000.00004049762
1447,0.442324293740443,0.7440960141016819,0.0177200657178487,0.2922908427490441,0.4858572850178343,0.047020697610018,0.0661219068115678,0.0328120493963403,0.3491016015853844,0.4025111717327983,0.0482058353433089,1.0,0.6307673653215387,0.3574547927906542,0.210148158403625,0.9505819658368028,0.0,0.3829747580006252,0.01607729746233,0.1124354245631797,0.8565530355463593,0.0181055276248427,0.0433116604458226,0.1244867433452825,0.0517037519942984,0.0045344860777466,0.2040193918559944,0.4879296183308748,0.0,CCCCOCCCOC(=O)CCOc1cc(Cl)c(Cl)cc1Cl,2,2.885020663,500.0000000015474
1448,0.5747437479103354,0.7645313464288426,0.0165521882855955,0.3010071155009057,0.4071916035622615,0.0,0.0117165730774903,0.0051008047451051,0.354829617976256,0.3505907591740168,0.0379892600421372,1.0,0.5049650571239144,0.3566078495461038,0.1963771926343359,0.946974801927458,0.0,0.5661329073325782,0.0150176900558538,0.0484729743787508,0.6147955430546566,0.059062764233125,0.0128438322477988,0.1743557666117434,0.088255949006193,0.0357863740075444,0.0175701954723555,0.5354158547700599,0.1726866378090437,Nc1cccc2c3c([nH]c12)CCCC3,2,2.131812237,1375.0000003579453
1449,0.574123408320321,0.7426233017152919,0.0410855321760129,0.1184665994519431,0.5241149100841174,0.0600828644959736,0.1356453533579089,0.0579728136051471,0.3468393803041864,0.4231799067047987,0.06677845223051,1.0,0.6386776491136155,0.3572465284307191,0.1952873611368334,0.8493663607228318,0.0237825162482882,0.5060738285318278,0.0463641098399812,0.1380676611855127,0.8561771226684135,0.0294445265671178,0.0492706758667449,0.2242626616091141,0.1059619729800303,0.0268504205121292,0.1745017026759061,0.4878943908669272,0.0945155529089368,CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,3,1.910094819,5000.000000845964
1450,0.4416651138199754,0.9365796117778674,0.0750331558423563,0.2534744221449665,0.4906526249727218,0.1362312272635344,0.0067425677797567,0.1167973232154713,0.3524455747456799,0.391790848762199,0.0809607327081015,1.0,0.588443396430838,0.3613561421144151,0.1531642193824905,0.9697874509433272,0.074072244301235,0.5218084825968624,0.0680770819489592,0.0,0.8542262426151399,0.0688364136259678,0.0668846990748738,0.0814971755031652,0.1558205537927402,0.0289304466609939,0.0348465005281673,0.4881088869888395,0.0,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,3,1.275287249,18159.99998637832
1451,0.5886648151378384,0.7417538767642935,0.0061758942180169,0.2830865614499608,0.4951349881431184,0.0,0.0113799143123908,0.0058364323412792,0.6191983665405074,0.3254029982019867,0.0184810815636996,1.0,0.4786664565087471,0.3572042044965752,0.2450608255784914,0.9498652138032748,0.0,0.5204519476154705,0.0056033476410265,0.0280895348853616,0.7283378751730593,0.0447212308182057,0.014597541839843,0.2945161179911634,0.0616756505584493,0.0342725066244692,0.0183701035449042,0.5302486883685207,0.1194659215733648,c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1,3,1.571692822,7999.999999972652
1452,0.5742023317272757,0.7097795803136887,0.0095251291593261,0.2700318080939198,0.3338920109842428,0.0,0.1358644481011587,0.0174458744029545,0.349093578867242,0.3054216361798215,0.0587881637071108,1.0,0.5479530883725603,0.3622027245169539,0.120082408860288,0.8453304025848051,0.0,0.6192042789324246,0.0201684596181821,0.0528631719455289,0.5900852619509366,0.0,0.0185023838516658,,0.017271424783737,0.0,0.1745121544341805,0.5356361801341509,0.2399675331311369,CC(C)NC(=S)NC(C)C,1,2.551683077,450.0000002831977
1453,0.6153189201920555,0.7491689220552644,0.0526851283675448,0.2682603430325451,0.4577238666233002,0.0243535917590549,0.00857816882793,0.0338365425656301,0.3413531020357219,0.4557894392622015,0.0468943980007062,1.0,0.7192734810235509,0.3592926489951118,0.2082432571533455,0.960107454582376,0.0294030837883992,0.4994079052579217,0.0478008656453727,0.101025514360823,0.8560891951521872,0.0450931211765536,0.0568516067672886,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0348211988947334,0.4879707578723715,0.3220133483762438,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,2,1.937795219,3084.000001266357
1454,0.574744757572881,0.94049160755904,0.0442566163225717,0.2382781711562196,0.5883476908342112,0.0599401723330797,0.011794241783385,0.0520372297151662,0.3488757367366934,0.3900047628822337,0.0951005637911563,1.0,0.5582047169532792,0.3566589039274764,0.2026186998968173,0.9472035241547796,0.0343478324749881,0.5117610962705867,0.0401537328711768,0.1530177221890232,0.8560435068083831,0.2213090034864243,0.043942908777125,0.451457533571472,0.3113429276914465,0.1610534751331064,0.0348322069165664,0.4879711424451922,0.0661331056863142,CC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)C=CC(=O)C1O,1,3.121107424,399.9999997218997
1455,0.5732453389060133,0.7242508414439153,0.0103010748431283,0.2726353339503979,0.2406707098182033,0.0,0.0070077246244633,0.006170181927118,0.352224701796586,0.2142710251029776,0.039656327758634,1.0,0.4306048670854104,0.3608751120464976,0.0698810160371959,0.9678735593435168,0.0,0.7139240162074794,0.0093460965140712,0.0264315859727644,0.4482617805061573,0.0,0.0055244671684059,,0.0145070877644708,0.0,0.0174248601102279,0.5357766752379447,0.1733130605193462,CC(C)C(C)N,1,2.354,385.786580653607
1456,0.4423344624896042,0.9379375675515196,0.0171697777073972,0.2565385513811563,0.4910065054327791,0.0354438884111308,0.0105850326623267,0.0181134609416756,0.3488891652916325,0.3993846115816781,0.0893466847342658,1.0,0.485149685667348,0.3580459968518226,0.1620344285027289,0.9538984567595112,0.0,0.4178621961939419,0.0155780248199565,0.0243809785274503,0.8566080994888514,0.1660461314261944,0.018507267851065,0.1371168740546095,0.1357217662735702,0.1806471968023237,0.0348439414004431,0.4879130971224429,0.0,C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,2,2.487455524,1029.9999989857686
1457,0.5751948312898916,0.93778929528424,0.0240582751044161,0.2522815895163894,0.5643501618269403,0.0360730931208359,0.0111407277078643,0.087183667624576,0.3544956538843494,0.4429734119617313,0.1321647153779341,1.0,0.5392207060532684,0.3571305523562251,0.1430191990545987,0.9494768992008024,0.0,0.4600689343337614,0.0218279125734092,0.193928932078654,0.8540292702152676,0.1219020862947978,0.0474646029933921,0.2150225379452454,0.0499320993462478,0.0835361519621582,0.0347842043862167,0.4881583435142903,0.1518971381050557,CC1CN(CCCCCCCC/N=C(\O)Oc2ccc3c(c2)C2(C)CCN(C)C2N3C)CC(C)O1,1,3.939074212,55.99999994341815
1458,0.5740528987217652,0.7478344252207944,0.0080405392030721,0.3317765000082726,0.4002260095801982,0.0118621935246749,0.0111840979890254,0.0242192931670989,0.3491464410442226,0.3622744590724638,0.0307410671113289,1.0,0.5163128600218585,0.3570247017117431,0.1622586726033041,0.9489446906076874,0.0,0.5011327396223628,0.0072951276018749,0.0816021877400204,0.8556556258364508,0.0115556796277628,0.0128596520814083,0.0976575052758,0.0345428495674741,0.0060459814369954,0.0348051322583824,0.488020829424468,0.0939523990928432,CCN(CC)C(=O)c1ccccc1C,2,2.19887057,1209.9999994137765
1459,0.9956565935706524,0.9599207837233422,0.0399453670896098,0.2341742964400014,0.5636567097381211,0.083436615226478,0.0108578779163349,0.0523551621571364,0.3488572854884552,0.396258817207745,0.1329155166130675,1.0,0.548796953032237,0.3575771983804516,0.1698658483961954,0.9515928480161768,0.0579660082768785,0.4233644216957002,0.0362421651909987,0.127246873531657,0.9951929805945086,0.1070600479184813,0.0418795626351467,0.2832770118195063,0.1044780341832055,0.0742681075215429,0.0608287987986471,0.4132594170805962,0.0,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,2,2.201019115,2999.999996922076
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1483,0.5762614410291509,0.7613046297837122,0.0175260792968981,0.2862950117495078,0.5515184259377687,0.0,0.0115186481960934,0.0527040900618337,0.3491076194958648,0.438242136146782,0.0281384378035956,1.0,0.5378343845525737,0.3570350997084423,0.2049878126528221,0.9490256241155136,0.0,0.4911977600031994,0.0159012948761696,0.1431585972764485,0.8556889517246437,0.0645535149294624,0.0351457143649658,0.3165819301951363,0.0476483067975334,0.0447015712080113,0.0348056243922898,0.488018737967721,0.1717988646787803,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,2,2.480765088,1409.9999986630016
1484,0.5736073888797859,0.7270112799966777,0.0262871394920722,0.2842995079281488,0.3217719491474019,0.0363584774466237,0.0062638007926003,0.0233380551130694,0.3472997946247084,0.4213751443672793,0.0279555612722805,1.0,0.6815547856828108,0.3616249684472287,0.1907752971465989,0.9712339993081872,0.0119220905913562,0.550639799441552,0.0238501463694976,0.0280895348853616,0.8558241702054996,0.0179449798006093,0.0236803605571201,0.0456037057445697,0.0239506741958061,0.0142666919824121,0.03484305892583,0.4879123736052851,0.1375075692858663,O=C1CCC(C(=O)O)N1,2,1.7587941809999998,2250.0000024127926
1485,0.5756706946598056,0.9366366563154104,0.0350402818741463,0.115954321363225,0.5387295899226077,0.0590255832975868,0.1356455071299936,0.076961790415183,0.3488841690084764,0.463923880139989,0.1218369174223725,1.0,0.6278248633404454,0.3602751012795676,0.1659002446654248,0.8493472297797496,0.0406734254728426,0.4431581348779735,0.0408792945528995,0.0780305090196669,0.8570160378498218,0.1327363641144922,0.0592516660536994,0.0989933000643674,0.0762575492363935,0.1340117722595611,0.1745017036368512,0.4878825828945243,0.1360706506751234,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,3,1.665312343,9500.000009537634
1486,0.9965232164779912,0.9349738931032938,0.0116946099487321,0.2729568098261561,0.4530525350358404,0.056168752374829,0.010964519888355,0.0322511754355016,0.3490734212291766,0.4933185847695772,0.0296381564490745,1.0,0.6754237286278574,0.3572083846049135,0.1915291463041283,0.9498990071515282,0.0186134472083125,0.423673521500821,0.0106104416228156,0.0535126528546587,0.9966161830279416,0.0115556796277628,0.0363213987454745,0.1083241145164875,0.0140064392381388,0.0060459814369954,0.0608763243503873,0.4131884376088257,0.0718028636548096,CCN(CC(=O)OCC(F)(F)F)c1cccc(C)c1,2,2.161005282,1899.9999996070371
1487,0.4414213353901459,0.7404151293495336,0.0104119242265286,0.3354262557891744,0.3730324259033545,0.0235816948864559,0.0112038419707229,0.0130959591914805,0.3473342889555696,0.3456571295851443,0.0205244918101572,1.0,0.5163339811206057,0.3570137910652783,0.1900615128184775,0.9488478379855806,0.0,0.3752453982963762,0.0094466694204486,0.024338748829441,0.8556554665875045,0.01366484520812,0.0119321920412463,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0348069358403243,0.4880095184457225,0.0,COc1ccc(C(C)=O)cc1C,2,2.055,1446.7174914340785
1488,0.9958091731472598,0.9598857404488644,0.0399453670896098,0.2341441336103251,0.5680511712383856,0.0942989677226023,0.0108684308579198,0.0585940164877858,0.3488752118767532,0.4042592177287524,0.1245575912022502,1.0,0.5742222387200965,0.3575750901917356,0.1750236549066606,0.951581314661384,0.0810811597821933,0.4199935765590378,0.0362421651909986,0.0732679372434588,0.9952907343560924,0.1100521523168919,0.0477789155345522,0.2319000190334316,0.1306239667025729,0.0733266270525671,0.0608378352817883,0.4132079073738026,0.0,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,2,2.150164115,3500.000002551688
1489,0.5771601292766195,0.7568951970687423,0.0513153467012411,0.3286994093453924,0.4684667376765316,0.0,0.0112795342524688,0.0202154927284824,0.3544925345652048,0.4183424515336744,0.0103079165089854,1.0,0.5975381796720161,0.3569551381662429,0.2385646588113054,0.9486545910631689,0.0,0.5329849633425848,0.0465580718737091,0.024338748829441,0.7216038906276793,0.042207796267269,0.0448445819106531,0.1054141953256245,0.1551911520138619,0.0114873647302914,0.0177795806567536,0.5351137992812954,0.4220579922944018,Cc1ccccc1-c1nc2c(N)nc(N)nc2nc1N,2,2.171719955,1799.999998435219
1490,0.4413139187117569,0.936119271099376,0.0349888160889962,0.237705916607961,0.4392019408049233,0.0730607752771648,0.0665454225431523,0.0634601489306554,0.3524256982062403,0.4028592739769633,0.0602782474041725,1.0,0.7276980812268817,0.3613975527578636,0.2392960113047519,0.9701215690768088,0.0470439285923704,0.5306234584542074,0.0317451195201235,0.0,0.8544653453065666,0.0680286386696066,0.0547674289586091,0.0268512759476997,0.108417631455319,0.0285482813839441,0.2040281857862642,0.4881308417886867,0.0,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,1,2.888641353,400.0000002802707
1491,0.5735990317802624,0.9398531759912117,0.0342960074427443,0.0319666282280951,0.4102719744032941,0.0447245990415352,0.135916279913371,0.0430459041613019,0.3457774848000018,0.433077807152646,0.065385932700283,1.0,0.6387792583667244,0.3607887931311468,0.1371345239818286,0.8462611510921833,0.0218120156539455,0.5592597584005451,0.0341265422675598,0.0550633054280542,0.8550232197002009,0.0063445084526332,0.0361899148853503,0.0748131023621866,0.0048356959214902,0.0222143542724669,0.1745516887895848,0.4879444558009065,0.0840787897007298,O=S(=O)(O)CC(O)CNC1CCCCC1,2,1.935845579,2751.0000016923373
1492,0.5751826979138415,0.9378578758798536,0.0190027514400522,0.0157235078084654,0.4196157716663174,0.0462153613545281,0.1437061538981144,0.0446370301704455,0.3490810584450818,0.3810560584761783,0.0294397524574623,0.891664942817672,0.7325472115908216,0.3622010726015643,0.1687663528384606,0.8235002768545153,0.0056513233957859,0.5244478192794596,0.041378567195273,0.0622072743309023,0.8557565373061083,0.0,0.0509318373679501,0.0149057371868254,0.0072535438822354,0.0,0.1749161524240348,0.4877000354828384,0.0822859805743943,CON(C(=O)CSP(=S)(OC)OC)C(C)C,1,3.043427274,259.9999998345882
1493,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CCC=C1c2ccccc2CSc2ccccc21,1,2.81727295,450.000000497621
1494,0.442272588368384,0.9354297914992672,0.0104119242265286,0.2659766620184859,0.3956677077310508,0.0235816948864559,0.0096142269911503,0.0117588753081838,0.3418167704202741,0.3922068897593655,0.0681714385393314,1.0,0.4758212299714663,0.3585024578163638,0.1341610678718666,0.956186699520217,0.0055595223406923,0.4166637727792774,0.0094466694204486,0.0302896683678868,0.8566084574817028,0.0,0.0120434308041493,0.0352715754428424,0.0024178479607451,0.0,0.0348393220449919,0.4879543441446836,0.0,C=CC(C)(CCC=C(C)C)OC(C)=O,3,1.292854748,10000.999994039445
1495,0.4407337744650881,0.9378606763666676,0.0067578534808685,0.0266845678471426,0.4848541032724922,0.0112944136475237,0.1358957586692538,0.0187495234158608,0.3515654035653714,0.2895900932728202,0.1641258786240521,0.9138077251323578,0.4273640030019239,0.3609984581924882,0.0968465284359639,0.8653925622084083,0.0070889398346808,0.4881870612205808,0.0096549990122303,0.0808705786463558,0.8536806301309077,0.0,0.013531775755426,0.0374531393486359,,0.0,0.1650785261697802,0.488179876742789,0.0,CCCCCCCCP(=O)(CCCCCCCC)CCC(C)C,3,1.6145963330000002,8368.99999219737
1496,0.6090089844684641,0.7464821879800236,0.0253013717611195,0.1180075929439507,0.4967063490893186,0.0118621935246749,0.1356451517925812,0.0504619785351764,0.3491235449601699,0.3398613771875169,0.0581788614416027,1.0,0.6197376406392483,0.3572233390456897,0.1799486151314245,0.8493950612363196,0.0,0.4957536386393661,0.0320432463497422,0.110520310870079,0.8556521551227744,0.0272792281255062,0.0473053526465468,0.1419703885703681,0.0186008706335139,0.0113006459748936,0.174501698802012,0.4880206124573987,0.2726924425512206,CCc1ccc(-n2nnnc2CSCCC(=O)N(CC)CC)cc1,2,2.841969807,500.00000012853536
1497,0.5959615976076915,0.936982205423414,0.0246679467131178,0.2538505349621276,0.5097897533874385,0.0343675026457437,0.011535984036176,0.0283453467400782,0.3524658694710773,0.3975937409536568,0.0576701923631538,1.0,0.5992660898105786,0.3567641468346511,0.1959143954877372,0.9476568732544328,0.0057442031551818,0.3764130465251445,0.0223810635584849,0.0472526904630545,0.8558023815226558,0.0573178111173555,0.0412927911236707,0.1361081531994605,0.0274166778706938,0.0257801954146826,0.0348146424403747,0.4879882034695261,0.1552073775228125,CCC1(CC)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.53327751,999.999999167683
1498,0.4427383496759718,0.7328846555004191,0.0347354460697955,0.356062368747685,0.3578121515214842,0.0599210677660793,0.0091393143529732,0.0224553625521826,0.3468507992838197,0.4729891793960504,9.134120781371808e-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)o1,2,1.753892837,2751.000000932331
1499,0.5773063294158713,0.775355378597596,0.0257566460143708,0.3173514928994663,0.491896411205705,0.0,0.0106919305336997,0.0326916253978667,0.3488936843042507,0.4713473336904518,0.0097486974477096,1.0,0.6323721972795512,0.3574511075663778,0.2057475791729502,0.9510923202631684,0.0,0.4691334314241739,0.0233688331746915,0.1746399311233933,0.8559166766447303,0.0517505314404087,0.0471511187699734,0.1113389264108928,0.0510179336975878,0.0200963628806549,0.0348156033687493,0.4879707581850064,0.2898431758572961,CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,2,2.036652457,2879.9999980545626
1500,0.581574743978537,0.7455989499548268,0.0170787228567469,0.333749584876731,0.3401581854073326,0.012180793724421,0.0109571466765107,0.0050394769050991,0.3473626057639628,0.4182516510819704,0.0103079165089854,1.0,0.6460458091367091,0.3572056162158621,0.229356333135683,0.9498895297185276,0.0,0.5243782789711566,0.0154954113611465,0.0508776311414073,0.995200718268164,0.0115556796277628,0.0179896983645547,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349585876701415,0.4852884849824992,0.125536807907368,Cc1ccccc1[N+](=O)[O-],2,1.96601666,1483.0000015763978
1501,0.5815750777876068,0.7458443726896463,0.020732793602407,0.3353462262974138,0.3576332957844229,0.0239002950862021,0.0106866680945695,0.0122266648788392,0.3473552255238014,0.4646998919362121,9.134120781371808e-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-],2,2.243568702,874.0000004971058
1502,0.4413919635290313,0.5239535987660557,0.0067578534808685,0.3018242283833339,0.3490461679268912,0.0118621935246749,0.008761582196112,0.0064171610508044,0.3417746139588672,0.3385971269850301,0.0671547947604707,1.0,0.4381044047802315,0.3592430853718509,0.1178610781917557,0.9597373461293442,0.0,0.5395763378125575,0.0061313553995079,0.0,0.8546101345368503,0.0,0.0056707437827075,,,0.0,0.034804952924234,0.4880212538139201,0.0,CCCCCCCC=CC=O,3,1.313172356,7499.999996573622
1503,0.5740554307786956,0.7572477297095248,0.0116946099487321,0.2921863078454034,0.4726805706123385,0.0235816948864559,0.0660246310043712,0.0319516551792363,0.3490170879523356,0.3627821253152455,0.0591645062370716,1.0,0.5585511144891002,0.3570219386330412,0.1604571200348557,0.9489926656511286,0.0,0.4951977810574804,0.0106104416228156,0.0575352231382156,0.8556628265587732,0.011912857576339,0.0254486720012975,0.1740015008083678,0.0479013483916122,0.0052359735152472,0.2040017855466221,0.4880100031545932,0.0662951816469785,CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC,2,2.151527245,2200.0000023400557
1504,0.4415371025665875,0.9394565459971864,0.0182703537283002,0.0206027379136054,0.4567294844333102,0.0554338803667366,0.1429968498710842,0.0267777679800171,0.3514515271018446,0.4475314564573308,0.0409576424125007,0.7401515018374117,0.7080555443284963,0.3604554207230404,0.1871762309177974,0.8268270974311162,0.0133375854878561,0.5427839013179474,0.0466766042276539,0.0473785358406224,0.8543756332877616,0.0407374371558961,0.0602719334628657,,,0.0243346058708828,0.1748467755889481,0.4881719747159035,0.0,CC1(C)COP(=S)(OP2(=S)OCC(C)(C)CO2)OC1,3,1.6644501669999998,7499.999996736376
1505,0.9956564500797817,0.740066048476399,0.0353411587719471,0.330256712325675,0.4816703927402134,0.0344440473825803,0.0109346428772492,0.0179391681201931,0.3491176184693412,0.4640561314623185,0.0199652727488814,1.0,0.6798510688307388,0.3572656825972773,0.2114994830684565,0.9501411308661868,0.006048062309157,0.4287891475569846,0.0320647976868231,0.0286317194552897,0.9951927102610124,0.0269472813222968,0.0442151014304242,0.1650500067839369,0.0524684198321776,0.0101017490821426,0.0608287821431923,0.4132595313535002,0.223884183118782,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,2,2.263229543,1659.9999986581918
1506,0.4415113720721189,0.9378558676257808,0.0104119242265286,0.0231727079221836,0.3168551800567042,0.02248664393561,0.1391715161906023,0.0192942197070898,0.3513620089621612,0.3699758863028122,0.0205244918101572,0.8964230253405802,0.6446085393798415,0.3637782650046032,0.1399174537661719,0.8416669202219672,0.0065219749053461,0.5193254652532775,0.0220577935022718,0.0580604967142364,0.8541503604817211,0.0,0.0253962641804784,,,0.0,0.1745770938122191,0.4881447979436155,0.0,CCSP(=O)(CC)OC,0,4.2301856330000005,9.899999995643439
1507,0.1184687440520919,0.4998472771394976,0.0,0.2706063955203481,0.2013510263114029,0.0,0.1355727899378095,0.0058780490671669,0.3524658694710767,0.1841714117097231,0.0292568759261472,1.0,0.4516183269953444,0.361916942280885,0.1069264756462154,0.8507850047642717,0.0,0.750259949683805,0.0139365313122968,0.0,0.3050297812917598,0.0,0.0055860703502872,,,0.0,0.1744982602754553,0.7932748911092693,0.0,CCCCS,2,1.7790719430000002,1500.0000005939517
1508,0.5763728639915542,0.7107711195280881,0.0209109443971575,0.3005957965172723,0.3652811890157224,0.0255173866864474,0.006918897672013,0.0164505642918718,0.3523401078583494,0.353612154646114,0.0766292744690516,1.0,0.5322329146507105,0.3610958572991711,0.1074335840786135,0.9688923886397056,0.0,0.65357679901742,0.0189723604101937,0.0280895348853616,0.7291328386986415,0.0,0.0174957919516138,0.0267339716560422,,0.0,0.0347666041829384,0.4876923359053385,0.0959928569307611,CCCCCCCC/C(O)=N/O,3,1.2386448559999998,10001.00000571292
1509,0.574981643816846,0.937863762408247,0.0211682733229082,0.0212426270124013,0.4121268718790397,0.0335766908642588,0.1429065783508493,0.0234966303542498,0.3516406277329272,0.4704646098900343,0.0205244918101572,0.8760259758593915,0.7758212045803027,0.3617464659935995,0.2049976613790208,0.8269888489319642,0.006668792743928,0.4683885723393113,0.034255850290045,0.1058714979604726,0.8541229118711166,0.0063445084526332,0.0463326532277087,0.0259059694501715,,0.0041887788121977,0.1748346612103659,0.4882696010455231,0.1676410750004523,CCOP(=S)(OCC)Oc1cnccn1,0,4.54978072,7.000000007784137
1510,0.5735973939954622,0.5067453982125402,0.004762564579663,0.3106394563126138,0.2654883583347613,0.0,0.0059182800562123,0.0132945681030514,0.3524258177424204,0.1927233070103279,0.0394734512273189,1.0,0.4250085579077355,0.3618996133918832,0.0732748901427963,0.972842531644144,0.0,0.6571812480093953,0.0043210430847147,0.0,0.5697714408670111,0.0,0.0063411465897065,,,0.0,0.0174590158205166,0.5356920590884375,0.1705147285177861,CCCCNCC,1,2.461082427,349.9999999857934
1511,0.4422698578336805,0.7109955091942435,0.0104119242265286,0.3424777280202207,0.3850635937131436,0.0235816948864559,0.0111567267064544,0.0127756549743119,0.3491439938986639,0.4136118628037963,0.0103079165089854,1.0,0.5147413736943673,0.3570778112605185,0.2052037145805222,0.9492159053950572,0.0,0.4136227639206369,0.0094466694204486,0.0265811120099755,0.8565198210160251,0.0063445084526332,0.0121730594298212,0.0863303087328139,0.0048356959214902,0.0069812980203296,0.0348392763454876,0.4879543542576382,0.0,CCOC(=O)C=Cc1ccccc1,2,1.643982883,3999.999999036402
1512,0.6024023163866075,0.7397776344886187,0.0280646885330271,0.2900080058101595,0.4435586233616138,0.0237243870493498,0.0660855894575107,0.0251122435219955,0.3472680337830345,0.4141909319762195,0.0192231771562905,1.0,0.7527469748093637,0.3574462625922946,0.2615382104764744,0.9507671732455306,0.0176007912715344,0.5245007235141831,0.0254629047610495,0.0308318529378149,0.8558216025869323,0.0161929921688284,0.0427074237149389,0.0841858626161256,0.0689819302947061,0.0052359735152472,0.2040106047705669,0.4879712936919823,0.2050202160451357,CNC(=O)C(N=Nc1ccc(Cl)c(Cl)c1)C(C)=O,2,1.915526464,3499.9999998887643
1513,0.5771339158139124,0.7623101813820949,0.0613670104317187,0.2608310132967367,0.5620444900491242,0.0739753643126577,0.0124002595058354,0.0850977505711269,0.3526349719685809,0.4140340567222943,0.0453088792504282,1.0,0.6592784110708957,0.355962761715915,0.219171359443378,0.943746856214429,0.0369744572161932,0.3838049866381086,0.0556778793484311,0.052195141998033,0.8537211074229274,0.0986251087041184,0.0719914101957997,0.2937006821978785,0.168424655570394,0.0442300099643017,0.034790686153287,0.4881903585117165,0.1936780767610441,OC[C@H]1O[C@H](n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O,2,2.669764893,1000.0000008930549
1514,0.5742747454286181,0.7399550789103424,0.0128031037827352,0.118423841503735,0.496551173953813,0.0118621935246749,0.1356454905298839,0.0376675428259506,0.3491135026295955,0.3626529827578522,0.0167895317709175,1.0,0.5650443219183486,0.357077466450741,0.2014063533481494,0.8493225702240063,0.0,0.5307811448363218,0.0207036511556904,0.0479976630281929,0.8556441566522415,0.0167050473711174,0.0260203180766437,0.1916322571517174,0.0305022958324329,0.0130272794573251,0.1745016998977662,0.4880207167153091,0.1048115380685809,CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1,2,2.356015653,1500.0000013296942
1515,0.5740526235766785,0.7268090752879601,0.0080405392030721,0.3340256050800627,0.2945034665647071,0.0118621935246749,0.0041797906062338,0.0242192931670989,0.3473372444799539,0.3300976057432446,0.0307410671113289,1.0,0.5311407948452007,0.3634472264638899,0.1041398126835463,0.9801872405440454,0.0,0.4949746483488301,0.0072951276018749,0.0875531072784663,0.8556501455066828,0.0,0.0124323922537851,0.0129087470659252,,0.0,0.0348051291231786,0.4880208627804867,0.1607370574293884,CCN(CC)C(C)=O,2,1.885270733,1499.9999985781976
1516,0.5741219265576147,0.7362038653987754,0.0343276786951443,0.2839852711484349,0.4951916374820811,0.0482206709712987,0.0109218822107225,0.0474947728628556,0.3471978713907274,0.3964052791658252,0.0673376712917858,1.0,0.5839218488785554,0.357265763486421,0.1673346376696563,0.9501224041384668,0.0119220905913562,0.4997903515800534,0.0311452739713726,0.1096917226253821,0.856005614879103,0.0051802694592421,0.0370264445446438,0.1876057007058952,0.0525069435678492,0.0069812980203296,0.0348488241405076,0.4879009337645847,0.1092451333982827,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,3,1.524243621,10000.999991555433
1517,0.4399115909658733,0.7111900992872547,0.00365407074566,0.3304969750252148,0.413094601933638,0.011719501361781,0.0111298964656119,6.257541731269304e-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)cc1,2,1.734596382,3653.000001197649
1518,0.4403864403309538,0.7078236168640933,0.00730814149132,0.0441623650810132,0.2924617834393019,0.0223844605761725,0.1428882750583353,0.0134201716986649,0.3491315204871862,0.3954109839474471,0.0205244918101572,1.0,0.6697800034627912,0.3637467138020723,0.1470460897063677,0.8271582347392584,0.0070977625346854,0.5269341187266509,0.0265871661787683,0.0,0.8535450837682965,0.0,0.025176834473196,,,0.0,0.1748344548536627,0.48827316984169,0.0,CCO[PH](=S)OCC,1,2.886972694,199.99999986925855
1519,0.5747493997155908,0.7304800894431391,0.0166234486034957,0.2980847146278587,0.3568907228500451,0.0118621935246749,0.0660271864840856,0.0181966705395549,0.3490446587125584,0.3869762667425284,9.134120781371808e-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)ccn1,2,2.226795969,1011.9999991416031
1520,0.4413990615232579,0.9366859246682898,0.0067578534808685,0.252349324093852,0.2798360355267137,0.0118621935246749,0.0660261743311403,0.0108359990707979,0.3473519849493632,0.322805229580587,0.0364491402784998,1.0,0.613523275471339,0.3616016235157614,0.1996981478121847,0.9705719579944126,0.0048380331943269,0.5239503954396711,0.0061313553995079,0.0,0.8556410927692797,0.0126890169052664,0.0110955887245797,0.0129087470659252,,0.0545512757283606,0.2040017809755739,0.4880212176611539,0.0,CC(=O)C1(Cl)CC1,1,2.471889188,400.0000003694274
1521,0.4422526182029747,0.7069586131441576,0.0147667214315406,0.2173017306820615,0.3318543912398896,0.0244962839219488,0.4200407715720133,0.0157347154731852,0.3473368216284627,0.3931971807808048,0.0474637397507181,1.0,0.5808767303977438,0.3613004405792443,0.1672821514474924,0.8654423324594646,0.0059250464290919,0.5803295233414321,0.013397747885275,0.0280895348853616,0.8556536662000311,0.0,0.0168979363049079,0.0258710025613917,,0.0,0.999956373045908,0.4879530530070416,0.0,O=C(O)CCCCCCI,2,2.058132731,2239.9999977854195
1522,0.454192394345301,0.7084472547934104,0.0281319899443773,0.2981231229538328,0.5817147636555299,0.0713481276473884,0.0078779686502364,0.0258649057631022,0.3488668633245969,0.582107388683108,0.2858099236504218,1.0,0.4622741653785949,0.3609208550005029,0.110323311074404,0.968016894366734,0.0122194544871628,0.4482663940045555,0.0255239668827786,0.0,0.8677825664258455,0.0,0.0380733280136436,0.0834677248868526,0.0048356959214902,0.0,0.035608403820134,0.4829806977430326,0.0,CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC,3,1.920803033,6850.9999936995555
1523,0.5736026461866348,0.7381290726664693,0.004762564579663,0.286072151562826,0.5330378267203946,0.0,0.0119343574148763,6.257541731269304e-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)cc1,3,1.701891355,7500.000000465584
1524,0.5747656247757222,0.9349751582529612,0.034933391397296,0.1121513411003192,0.4894128157480566,0.0244962839219488,0.1359932035763397,0.0404354914918103,0.3472792574959696,0.3812412879955558,0.0543247031590465,1.0,0.6895895616093346,0.3588432201328731,0.2130924938126402,0.8440732236355698,0.0119220905913562,0.5620668821749297,0.0610693055081625,0.1015669767416233,0.8556453654904862,0.0417454638079205,0.050789489636688,0.1193137975743561,0.0644752196489447,0.0518923235621351,0.1745316125603592,0.4880120667757384,0.155202470793299,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,1,3.635522321,86.00000000010361
1525,0.4398899073829911,0.937642277067176,0.00365407074566,0.014830753283395,0.3718190436854814,0.0111922302880862,0.1437415173886238,0.0139871358902996,0.3504123532178645,0.3145540749396703,0.0073150520623366,0.9247427119361896,0.6775087786183766,0.3574733711620245,0.2403797402830452,0.8230033585794722,0.0054260711863822,0.5168906941661897,0.0274528115515166,0.0525201881836685,0.8531341314776028,0.0063445084526332,0.0255680227081173,0.0392661070671372,,0.0069812980203296,0.1749161380997058,0.4882573463949149,0.0,COP(C)(=S)Sc1ccccc1,1,3.162928655,149.99999995770654
1526,0.5741374639568015,0.9379812001867373,0.0012826857222035,0.2455907321867226,0.4630787567969778,0.0,0.0116064717660296,0.0248638098914518,0.354511511857881,0.2956768811112722,0.0840603439311749,1.0,0.4344956770874638,0.3567465741481183,0.1594069289409692,0.9476041577904945,0.0,0.535588946884271,0.001163772202367,0.0501208538930757,0.7120552480685417,0.0548624779768068,0.0071883690873417,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0175114108091401,0.5355624741018378,0.0712145791111748,Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,2,2.568380304,690.0000005531267
1527,0.4428621964219965,0.937864334963126,0.0177200657178487,0.0307403986927719,0.4545103208284318,0.0448711045117825,0.2092865033793114,0.014436951364793,0.3513481744468471,0.5701211302023483,9.134120781371808e-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,1,3.402610971,179.99999983629303
1528,0.573609066663946,0.728815497997798,0.0219323422870603,0.2890004008162691,0.4434541153198459,0.0354438884111308,0.0660245536017515,0.0246283403142073,0.3488428427652179,0.4646447101541002,0.0292568759261472,1.0,0.6431270165149335,0.3571897765301435,0.205268823856235,0.9497358752957707,0.006048062309157,0.4620091030558916,0.0198990679046712,0.0,0.8566708120292053,0.0094099417609976,0.0305143699691008,0.1266579204276644,0.0427692057931648,0.0060459814369954,0.2040017844920804,0.4879127015560275,0.0686732247377355,CC(C)c1cccc(OC(=O)NCC(=O)CCl)c1,1,2.983768001,279.99999988036046
1529,0.4424825978820816,0.9390045185210696,0.0350402818741463,0.2402406371377453,0.5359629677674482,0.0600828644959736,0.0098609901867878,0.0287975563860307,0.3471575160353525,0.3940153846021402,0.1160113844885568,1.0,0.5068730523741466,0.3588310456810521,0.1629596453233252,0.957689310727374,0.0112998879552949,0.5200466154010213,0.0317918140837987,0.1900263437499559,0.8561701603823215,0.0876448842798548,0.0290315620098598,0.3249937619590594,0.1843463117053135,0.0740675571786802,0.0348554427727998,0.4878945654759168,0.0,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,2,2.002739341,3999.9999986686694
1530,0.5759164512145822,0.7407767499738884,0.0181119974662998,0.2975496027011772,0.3732114798258257,0.0118621935246749,0.0660258553593442,0.0164936197063892,0.3418350319880629,0.3935166266085495,0.038731355634728,1.0,0.6775087786183766,0.3611079807744378,0.1999272975425931,0.9689493975844292,0.0,0.543681868393439,0.0164328945241644,0.0280895348853616,0.8546122428322832,0.0264043244041203,0.0250006991590059,0.0580784370537536,0.0274166778706938,0.0147124013826518,0.2040017831385461,0.4880211527889088,0.2101314222740247,CCCCc1nc(C=O)c(Cl)[nH]1,2,1.831518789,2751.0000012103337
1531,0.4394262970052776,0.9349716971520262,0.008008867950672,0.2658220659427354,0.3504906911389081,0.0126340903972739,0.0099703337548916,0.0108867060429725,0.3417069220683345,0.2546160578739095,0.0572127676455688,1.0,0.4381044047802315,0.3581245705764161,0.1178610781917557,0.9543410885195892,0.0055595223406923,0.6192807939525592,0.0072663924857671,0.0,0.7121582300913633,0.0,0.0055660601991875,0.0329918196889288,,0.0,0.0347353724713126,0.4883122689329089,0.0,C=CC(=C)CCCC(C)(C)O,2,1.764553668,2652.64999863894
1532,0.4422699495163489,0.7108695097092789,0.0104119242265286,0.2851342417849824,0.4099335142555427,0.0235816948864559,0.0109436706121257,0.0127756549743119,0.3491219229993782,0.3904851550961096,0.0394734512273189,1.0,0.4877013888392812,0.357250414449449,0.1640727619075107,0.9500650552608102,0.0,0.4107286137889574,0.0094466694204486,0.0561790697707233,0.8565179874195097,0.0063445084526332,0.0124029311649962,0.0942067307624074,0.011975337097903,0.0069812980203296,0.0348392832514698,0.487954325406387,0.0,CC(C)CC(=O)OCCc1ccccc1,3,1.520677265,6219.999996221605
1533,0.4426354828335723,0.7082234218473832,0.0208238484530572,0.3081068173433238,0.3502195139519929,0.0471633897729119,0.0062261042728269,0.0265055141974393,0.348829334407705,0.3950024535434817,0.0285147803335563,1.0,0.5653938957419178,0.3616256019829555,0.149425523764826,0.971200787862852,0.0,0.4047726712625603,0.0188933388408972,0.0561790697707233,0.8568260593703605,0.0,0.0236847811103511,0.042623743686067,0.0036267719411177,0.0,0.0348591599011529,0.4878586847068044,0.0,COC(=O)CCCC(=O)OC,2,1.551269451,4501.000001772668
1534,0.3448377506612325,0.5144258157396895,0.0,0.3021630606815653,0.1572283478293697,0.0,0.066089966892334,6.257541731269304e-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,2,1.894853978,1234.9999987395904
1535,0.1783212757439718,0.7098695985555943,0.0,0.2289980904460184,0.273497521298272,0.0,0.209179479887546,6.257541731269304e-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,Brc1ccccc1,2,1.725222884,2955.9999991453597
1536,0.5958561342007587,0.937869056542216,0.021120766444308,0.0157228223849437,0.453502422682099,0.0223844605761725,0.1437062170410977,0.0222903377461576,0.3490104040649687,0.4148830149482522,0.0676432184614475,0.8871764721982531,0.7373411184504227,0.3592232246337171,0.1932587277185739,0.8235014343507422,0.0056513233957859,0.4920590988908182,0.043300228084984,0.0536485676304989,0.8557096723094277,0.0125062767852494,0.0529384127048621,0.0369467200991189,0.0083032349909804,0.0041887788121977,0.1749161553575578,0.4880011970607226,0.1388388173978463,CC(C)OP(=S)(OC(C)C)SCn1ncccc1=O,1,3.809414252,50.00000001442752
1537,0.5740450508999675,0.726187885082283,0.0049367564678635,0.2783229979277143,0.4635371768728319,0.011719501361781,0.007411588298317,0.0366962366736119,0.354533458662592,0.2702476026060669,0.1516728938563717,1.0,0.4491357599858417,0.360801055742544,0.1069626124728512,0.96745918177729,0.0,0.4967743858073442,0.0044790862233077,0.0836950248833439,0.8534770325272267,0.0154168328399009,0.0140117373190794,0.1241595193291605,0.016606469981961,0.0066230408305998,0.0347526266630613,0.4882403164599914,0.069829699068166,CC1CN(C2CCCCCCCCCCC2)CC(C)O1,2,2.051513705,2500.000001295868
1538,0.576115962602912,0.7532325809118636,0.0389595993586571,0.1188829371591935,0.4735810105724422,0.0354438884111308,0.1356455400673375,0.033609989652082,0.3418224362806553,0.4343977450933547,0.039656327758634,1.0,0.715006408821484,0.3591156132823717,0.2181325201699833,0.8493021012461232,0.0,0.4207200572743884,0.0444352651712433,0.1259199128469404,0.8565450679909775,0.0277486717965912,0.0512450411709738,0.1198788019731492,0.0624004672958034,0.0167450423423882,0.1745017007759554,0.4879128085918177,0.2360352106486824,C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,3,1.608,7604.352881475926
1539,0.4401434745402848,0.7521967213034063,0.019671806647004,0.2690970572594139,0.424241913379096,0.0369876821563288,0.0114324553340774,0.0242527858339526,0.3524321238757605,0.3359451959687508,0.0397479994135888,1.0,0.5067838395679002,0.3568313534131913,0.1505742519247557,0.9479691797844576,0.0,0.4947687993492231,0.0178480989924749,0.0858965422512135,0.853347798111964,0.0174717961865183,0.0177554778352364,0.1069324488013141,0.0988467927540311,0.0045344860777466,0.0347656333550306,0.4881916400909689,0.0,CO[C@@H](c1cc(C)c(O)c(C)c1)[C@@H](C)CO,3,1.4214103480000002,8499.999997429706
1540,0.4422623950691557,0.5033722767928231,0.0104119242265286,0.4693066077423206,0.2013510263114029,0.0235816948864559,0.0074206082684399,0.0066052466666998,0.3416910295161873,0.4810199826242176,9.134120781371808e-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,2,1.40746323,2819.9999975788714
1541,0.4428162398755759,0.9378656538561292,0.0177200657178487,0.0307401841595452,0.4633640202152619,0.0448711045117825,0.1357305532097265,0.0134201716986649,0.351589529427396,0.5704541798230048,0.0205244918101572,0.8286179004671678,0.7323322397490757,0.3571031884855551,0.25641482400564,0.8698213668780582,0.007764696462892,0.4713605985594186,0.0196009410750525,0.0705267133576186,0.855111392531472,0.0154168328399009,0.050466897236694,0.1154346181920987,0.0479013483916122,0.0052359735152472,0.2040193743089183,0.488106951455365,0.0,CCOP(=O)(OCC)O/C(=C\Cl)c1cc(Cl)ccc1Cl,0,4.012,34.97736374951551
1542,0.4399174152777614,0.7578044781801612,0.00365407074566,0.1183996629480317,0.4499639161594274,0.011719501361781,0.1356454699260287,0.0125568472078431,0.6191965638074509,0.3520915065609333,9.134120781371808e-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)cc1,2,1.928317317,3000.0000004555363
1543,0.1786761679289128,0.7033420263260498,0.0,0.2221249341415744,0.204328640270571,0.0,0.2092170715125825,0.0103304013591449,0.3521601520351288,0.2267709207668516,0.0174308309060331,1.0,0.5593394369276623,0.3625083230461311,0.2321044599499239,0.9737805732011374,0.0,0.7380753561998682,0.0,0.0444355614100573,0.4291410383260538,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.5909052750009819,0.7941680985327362,0.0,CC(Br)CBr,2,2.435294449,740.9999998407106
1544,0.4401142151019559,0.7399247013551876,0.00730814149132,0.296286431357759,0.3991267845129463,0.023439002723562,0.0660690246547937,0.020098969839341,0.3526356385048596,0.3609194081620242,0.0103079165089854,1.0,0.6290768411273027,0.3574575646192288,0.2259944775836909,0.9507420235483108,0.0,0.3848898575222403,0.0066306280418814,0.0508763043567474,0.8536681204767234,0.0161929921688284,0.0248328998000504,0.0902137876062433,0.0239506741958061,0.0052359735152472,0.2040105736462266,0.4881890290950599,0.0,CCOCCOc1ccc(Cl)cc1Cl,2,2.222051989,1409.9999994552277
1545,0.4435488169743238,0.7462945998155445,0.0192679981789029,0.3291407838943045,0.416159010784574,0.0343675026457437,0.0115660842383171,0.014436951364793,0.3490296844526327,0.458464104377134,9.134120781371808e-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,1,2.848899491,291.9999999399594
1546,0.5765962833258167,0.711622385820905,0.0209663690888576,0.3566402300868335,0.2987411711330998,0.0117035302354748,0.0092924525163768,6.257541731269304e-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-])cc1,1,3.167,74.96359870192005
1547,0.4403899261892496,0.9378600364523362,0.00730814149132,0.0157205972337668,0.4432002502973101,0.0223844605761725,0.1437071798033018,0.0185604064735928,0.3516283504397691,0.3754683110308114,0.0277482026646801,0.9010764430592828,0.7354126944512006,0.3574705815619815,0.2418398694107376,0.8234936441373341,0.0056513233957859,0.5303390305560919,0.0398556060415581,0.0433893516920389,0.8535570020797766,0.0125062767852494,0.045438296163105,0.0711361181836486,0.0048356959214902,0.0060459814369954,0.2040017940719549,0.48827303211898,0.0,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,0,4.304686899,17.00000000917189
1548,0.5732478814635524,0.9409857866382147,0.0398345177062095,0.0322156480044743,0.4272115703653074,0.0447245990415352,0.1359166135302504,0.0183364193511609,0.3457592346702617,0.4521324965492588,0.0073150520623366,1.0,0.7224374636548666,0.3559513565322955,0.26610927057703,0.8461935808515232,0.0100431069485116,0.5653505640169492,0.0391515956969163,0.0749832382540786,0.8550256522138311,0.0278978784797834,0.0357548080569261,0.1625330742254646,0.0668855020008918,0.0097704595929938,0.1745516905567656,0.4879444007230998,0.0691967502705511,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,3,1.37881215,10000.999991312232
1549,0.5956334249982784,0.937860510871764,0.0315801975494368,0.0244087696875029,0.4628309425528685,0.0571178769472583,0.1391448589689564,0.044273318283851,0.3516070973239231,0.4592721081342089,0.0290133267232692,0.8578936152444654,0.7652883377010287,0.3637467135976653,0.1886250129741674,0.8419419797488917,0.0067472271147498,0.4114773172162734,0.0514071227169051,0.0311036371654511,0.8547293511938993,0.0155408083777263,0.0661076271670156,0.0351916988357081,0.0072535438822354,0.014866135620741,0.174578538660037,0.4880645612598457,0.1272658747555073,CCOP(=O)(OCC)SCc1nnc(OCCOC)s1,0,4.214,20.91737195451447
1550,0.5732552471175223,0.7458793594612799,0.0250677962746689,0.3338938772432656,0.3574748821040364,0.0244962839219488,0.011156677466325,0.0111961671869409,0.3473414481957791,0.3869131129672297,0.0103079165089854,1.0,0.6217239213011533,0.3570423773843243,0.2091682970870703,0.9489920830948958,0.0058633814946676,0.5615056141026828,0.0227438443993462,0.0,0.8556446439349684,0.0154168328399009,0.0171673293528163,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.0348064248887584,0.4880122062220152,0.0968790846154963,Cc1ccc(C(N)=O)c(O)c1,2,1.7399606580000002,2751.000000051248
1551,0.4422708756050024,0.7141211611299413,0.0104119242265286,0.278973774404862,0.4582639066050724,0.0235816948864559,0.0115006491766948,0.0127756549743119,0.3252448516387849,0.4152806793499661,0.0788555612468242,1.0,0.4579877125762187,0.3565895943793964,0.1424154694817049,0.9468226015836472,0.0,0.4282332700830805,0.0094466694204486,0.0265811120099755,0.8565206963739616,0.0,0.0122893459849185,0.1291404371804646,0.0174582062349805,0.0,0.0348393091834693,0.4879542506917441,0.0,C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,2,1.7513733830000002,4899.999995575044
1552,0.6027503590747239,0.7082742636364582,0.0496169757912864,0.2703390372978126,0.4230265818536365,0.0,0.1358645116184087,0.0234702989630985,0.3468267407783246,0.3560794487169924,0.0179218625024238,1.0,0.6736709452410762,0.3583379467448812,0.2246233901573609,0.8453267861025017,0.0,0.5393151387015704,0.0565435247211795,0.0,0.740140396123119,0.0103605389184842,0.0488704327245493,0.082127589492703,0.0191754998287492,0.0080613085826606,0.1745121576143064,0.5251116233336267,0.5086677962915791,N=C(N)N=NC1C=CC(N=NC(N)=S)C=C1,2,2.5002218330000003,750.0000006608121
1553,0.5740552830619758,0.7422058861410172,0.0228072606346127,0.1187656720091687,0.4737298242271797,0.0363584774466237,0.136007092935317,0.0331672536646806,0.3472127228766986,0.4249775403123317,0.0103079165089854,1.0,0.6820567915469911,0.3569500780365752,0.276105590779847,0.843473356184607,0.0124212773473525,0.5386796030407262,0.0413067294050034,0.0,0.855833544384298,0.0418806299761443,0.0370476167204682,0.1579984491677878,0.0677646318583295,0.0504566797432474,0.1745255474840663,0.4879123428394095,0.0649340756232791,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,0,4.78006856,5.300000001653486
1554,0.574187065664691,0.7611157692771081,0.0446287535382727,0.1172489622736517,0.4997654053309267,0.0482206709712987,0.1356451985980127,0.0455106214618501,0.3472255125329758,0.4413520357637338,0.0360680536554318,1.0,0.6977970301277727,0.3572443434251036,0.2339638695676583,0.8493890421965468,0.03497992647577,0.5283072016817951,0.0495788509545446,0.0251673370741379,0.8560078905958145,0.0932516254912574,0.0500809732610823,0.1421516801942001,0.1715436885241941,0.0840249613992311,0.1745016996436206,0.4879009125362681,0.157447377659165,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,3,1.540781386,10001.000006753227
1555,0.4430918100265364,0.9421137204128244,0.0270314139234743,0.0299490839760198,0.373988745485363,0.0416530451411508,0.1360132467041138,0.0287123728037943,0.3463017538976339,0.4077207518771655,0.0205244918101572,1.0,0.6975044420971118,0.3591625849159608,0.2115646984969947,0.844455059432616,0.0195286314759763,0.5142603815985494,0.0305454284226216,0.0,0.8553269131727138,0.0219780219780219,0.0373509341552422,0.0210798956867775,0.0145070877644708,0.0408103746997196,0.1745588797763503,0.4878888268384419,0.0,CC1=C(C)S(=O)(=O)CCS1(=O)=O,2,2.328032762,988.0000009540095
1556,0.6024021225514125,0.7358051981933234,0.0280646885330271,0.2900085179906761,0.4333662347644148,0.0237243870493498,0.0660273011383123,0.0251122435219955,0.3472814670731685,0.4140224401497456,0.0192231771562905,1.0,0.7128944958912459,0.3574490222192297,0.2339746175804865,0.950931077461893,0.0118604256569319,0.5243706322530013,0.0254629047610495,0.0528046536116364,0.8558214515928315,0.0125062767852494,0.036875322817901,0.084368598987593,0.0466451245037715,0.0060459814369954,0.2040017850856655,0.4879712936920954,0.2170565206093376,CNC(=O)C(N=Nc1ccc(Cl)cc1)C(C)=O,2,1.860233592,3500.000001563454
1557,0.5753309836379372,0.7288300505154633,0.007668401987371,0.1140293843635746,0.4471041000114912,0.0,0.1358735688229082,0.0375348152282417,0.3530550143870308,0.3225321544317085,0.0097486974477096,1.0,0.5685291446011804,0.3586793407175478,0.1894231470537129,0.845033928082984,0.0,0.4920169017809362,0.0171009859736714,0.1057094584685433,0.7164871311391154,0.0103605389184842,0.027500297476491,0.0957252122528277,0.0048356959214902,0.023545634504516,0.1745125501786886,0.535346363410362,0.2178008582321899,CN(C)CCN(Cc1cccs1)c1ccccn1,1,3.1162656189999995,199.9999999826593
1558,0.5741389769275369,0.7401506703314514,0.0147983926839406,0.2901342445641416,0.3405797208320749,0.0237243870493498,0.0082792746847532,0.0299402051494378,0.3485172913767634,0.4008737724748721,0.0192231771562905,1.0,0.6261547830535111,0.3596224691530111,0.1902499676248324,0.9615663040587262,0.0057403656146025,0.4767367432124667,0.0134264830013828,0.084536261527694,0.8559668199634594,0.0195360195360195,0.0185050424244532,0.0379734386122595,0.0345428495674741,0.0046831970833925,0.0348170665198845,0.4879648170020432,0.1301423850782917,CC1C(=O)C(=O)C=CN1C,2,1.59942765,3500.0000028296677
1559,0.4413920487312577,0.7280705617138686,0.0067578534808685,0.2890314537120224,0.3569589889387622,0.0118621935246749,0.0111943004084801,0.0064171610508044,0.3418320798894517,0.3502281065960422,0.0292568759261472,1.0,0.4710602384416982,0.3570377054112191,0.1856911349071873,0.9490067018010264,0.0,0.5401535876233249,0.0061313553995079,0.024338748829441,0.854611822019257,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0060459814369954,0.0348049540146884,0.4880212536107597,0.0,CC(C)c1ccc(C=O)cc1,2,2.027848055,1390.0000014482812
1560,0.4403895055082383,0.937859843378582,0.00730814149132,0.0157206232668115,0.4426517878608071,0.0223844605761725,0.1437071559682569,0.0185604064735928,0.3516401552553231,0.3752444931049626,0.0290133267232692,0.9034227505971448,0.655769827324834,0.3572763864372609,0.2083113417409788,0.823493604378487,0.0056513233957859,0.5303337557364415,0.0398556060415581,0.0474124763370523,0.8535569541420309,0.0063445084526332,0.0395210974266051,0.0506296046600719,,0.0069812980203296,0.1749167100995611,0.4882730280716935,0.0,CCOP(=S)(OCC)SCSCc1ccccc1,0,4.730320559,5.999999997181415
1561,0.5752157097468651,0.761289254457806,0.0369841049902017,0.1140208398697468,0.5286983259228097,0.0595201599081154,0.135880524000042,0.0403485093107383,0.3472420705217194,0.4462107541786853,0.0360680536554318,1.0,0.7116560074669088,0.3586771382351612,0.2677631249393689,0.8450309434518214,0.0231195008188381,0.276268956672685,0.0527864082900809,0.123962414464952,0.9952018512634496,0.0977294203112142,0.0584888185450218,0.2149893818593192,0.1365478054889552,0.1021629057102176,0.1745175805271715,0.4879009055615126,0.1455375354525202,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,2,2.2206268380000003,2500.0000028455725
1562,0.4405158742666335,0.937854760665345,0.00730814149132,0.0157388904937693,0.295765875021368,0.0223844605761725,0.1437077621362218,0.0207608148477113,0.3512769620635886,0.3731811167265103,9.134120781371808e-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,0,4.05996963,14.999999984955544
1563,0.5736004519919751,0.9349749375142186,0.0324432391773392,0.26892698159788,0.4816424449689626,0.0496217725536028,0.0112591964648786,0.0529541479537712,0.3530304393424257,0.3442935309178515,0.0848839884899845,1.0,0.5507405973175522,0.3569944962672084,0.1494551195349162,0.9487764837008552,0.0181761272900659,0.3833231900021575,0.0294355345629568,0.1333809905456933,0.8536016296595272,0.028730321180608,0.0308104647660698,0.1962026182953877,0.0822515098093409,0.0143049456707405,0.0347702021072098,0.4882033841976567,0.0551029680680266,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,3,1.766252862,5299.999996109398
1564,0.5815906096717576,0.7611026395946614,0.0440784655278212,0.2668340043564143,0.5554314324079226,0.0593441834973329,0.0112103431562118,0.0610407274172034,0.3472050920843154,0.4316224495050355,0.0678968903530615,1.0,0.6095864845221366,0.3571115276553224,0.1872106448180412,0.949424110347614,0.0284849570395395,0.4105127937593568,0.0399920978430703,0.1575092830116578,0.9952023012019768,0.0296864255798489,0.0569716324950535,0.2642692829064324,0.221481910413388,0.0273089139109459,0.0349653706678898,0.4852839317369822,0.1180168406887802,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cccc([N+](=O)[O-])c1,1,3.100510103,363.0000000870015
1565,0.1428338443312673,0.9583204732433744,0.0,0.2449987422096386,0.4980137169037705,0.0,0.011818774194361,6.257541731269304e-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)cc1,2,1.964510151,3500.0000024129804
1566,0.995656063653746,0.7520575224809269,0.0115204180605316,0.3190765225689928,0.3617688768985178,0.0227245460207992,0.0109598185227546,0.006034055035829,0.349147963629221,0.3685109947032886,0.0095658209163945,1.0,0.6871503202913599,0.3572233313666755,0.2672528398612402,0.9499581731923278,0.0,0.5536300239512942,0.0104523984842226,0.0,0.9951925753873958,0.0413273724860053,0.0184685769941066,0.0992143083884143,0.0512502846513989,0.0195260910019553,0.0608287640320161,0.413259677369175,0.1147331115296772,O=C1Cc2cccc(F)c2N1,2,2.118681578,1149.999998750541
1567,0.4415750103379654,0.730724652414505,0.0135157069617371,0.2761137863055307,0.4370517352592737,0.0237243870493498,0.0112548491059952,0.012263356851232,0.3417806067269072,0.3555352949330038,0.0656706035752889,1.0,0.4883603756271642,0.3570178582945809,0.1871895501910582,0.9489034967806824,0.0,0.5288664244473089,0.0122627107990158,0.024338748829441,0.8556696922239797,0.0136396140627531,0.0115244023700068,0.2027689951316518,0.0349164124699611,0.0282603357094624,0.0348147523582864,0.487971676451542,0.0,O=CCC(=O)c1ccc(C2CCCCC2)cc1,1,2.6633371340000003,499.999999847777
1568,0.4394263802374598,0.4779311584761416,0.008008867950672,0.4704247078022899,0.0971598494714073,0.0126340903972739,0.0074255422108469,0.0052246875684245,0.3382445661492917,0.3195323792011517,9.134120781371808e-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,1,2.838,63.969873089592795
1569,0.9967782243836838,0.9361519042788672,0.0113541439854312,0.2758494954552546,0.4280139598971969,0.0651741149767461,0.010754362294947,0.0101390340728975,0.3530366436427126,0.5020190898164808,0.009205005846731,1.0,0.6830028684841003,0.3573381279408044,0.3485691986136465,0.950675656325859,0.0401855890201169,0.5803543919096477,0.0103015391246565,0.0265388823119662,0.9967840095091874,0.0540369905351968,0.0481099869187871,0.0406282829902864,0.1121733866326072,0.0130524573380165,0.0608923441177552,0.4130980893464802,0.1601644067409327,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1F,0,5.019998958,2.2930000001664053
1570,0.4404855218706365,0.93519648808497,0.0172291613056473,0.260248008713184,0.4140219575195676,0.0468780054471241,0.0074831711046451,0.0524761808765935,0.3544832151586236,0.3280723301501876,0.0385383564146769,1.0,0.523651148438819,0.3604710064010138,0.1306862902951479,0.9657585670106824,0.0,0.4965650719942241,0.0156319031626587,0.0236892679203112,0.8538059450567156,0.0089724899003046,0.0256089311044038,0.0494492872252689,0.0018133859705588,0.0148095695149779,0.0347825367294532,0.4881899929982033,0.0,CC(C)(COCC1CO1)COCC1CO1,2,1.681797823,4500.000000286233
1571,0.5742629473327063,0.7356812320299514,0.0147983926839406,0.2310608748821353,0.3014242434805936,0.0237243870493498,0.2091467035919715,0.0159742587013062,0.3489039719427138,0.3682416726133386,0.0190403006249754,1.0,0.8124738716851353,0.3619772360606221,0.2891485435352011,0.9728490351070428,0.0,0.540889280298757,0.0134264830013828,0.0561790697707233,0.8558410741928806,0.0253780338105329,0.0241685100652817,0.0365114503477506,0.0072535438822354,0.0338306698338078,0.5908965885975836,0.4879716182698977,0.1612340978803841,O=C1CCC(=O)N1Br,2,1.810892813,2750.9999970068707
1572,0.4406926029784146,0.9352046125304329,0.00730814149132,0.2642341727809922,0.3869781128367192,0.023439002723562,0.0071855801498249,0.0182534961229803,0.3525914549725266,0.3071308943411782,0.1054088107472828,1.0,0.4605344185908996,0.3607896356817894,0.105958613495402,0.9672411644152296,0.0,0.508234316261142,0.0066306280418814,0.0280895348853616,0.8542323518145042,0.0192038120407299,0.0133105638943501,0.0431316536236189,0.0072535438822354,0.0042751544730274,0.0347835707831524,0.4882011110406558,0.0,CCCCC1OC(C)CC(C)(C)O1,3,1.395139936,7499.999992486636
1573,0.576409049227874,0.7153205010908131,0.0254438923969199,0.3204295680598302,0.3852452557020065,0.011719501361781,0.0075880532079386,0.0426358463538409,0.3529471719760025,0.3788602925234919,9.134120781371808e-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)n1,2,2.084521466,1500.0000013569534
1574,0.5749660552826252,0.7635801697930177,0.0231714800372137,0.2832705396389836,0.48795431703872,0.0237243870493498,0.0115012495703683,0.017779391578312,0.3488882283826586,0.4069722990528431,9.134120781371808e-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)=C12,3,1.6639041819999998,6250.999996805721
1575,0.5760100764069895,0.7264588902805015,0.0495734278192363,0.2846808074920225,0.3658649136885566,0.0244962839219488,0.0062253867107904,0.0300069963975663,0.3468365280688116,0.4130489135470726,0.0279555612722805,1.0,0.6504507444933588,0.3616007217019321,0.1282055047103861,0.971303199052009,0.0119220905913562,0.5840964519284876,0.0449776404877785,0.0286317194552897,0.8556555505969456,0.0,0.0346094488776974,0.0469841897139952,0.0140064392381388,0.0,0.0348385714332378,0.4879526908108292,0.3672320203171609,N=C(N)NCCC[C@H](N)C(=O)O,3,1.161876877,11999.999995255377
1576,0.9974358002915424,0.9368829793139588,0.0131435697460361,0.1126451951072291,0.5244972807592632,0.1096233659897941,0.1358737363492863,0.0181966705395549,0.3490334854171023,0.4920799439396258,0.0274323351245656,1.0,0.8439114414172868,0.356930571550934,0.3378888613942281,0.8450951642087886,0.0558709012881204,0.5293597563771173,0.0220685691708122,0.0551706017672559,0.9975383219662254,0.0413836558579024,0.0828548884840778,0.0952757630793994,0.0951006615459429,0.036248301157892,0.204001797034916,0.4130334295359008,0.0929575937780625,CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)c(Cl)s1,2,2.9598094510000004,501.00000049111986
1577,0.5740443006513509,0.7088378407250195,0.0092915536728755,0.2748419045612445,0.4600774141707674,0.0126340903972739,0.0074927984159391,0.0367047201832398,0.3524254231295927,0.2546286113060342,0.1167534800811477,1.0,0.4351673089113492,0.3607531438556965,0.0900733411718175,0.9672448610888712,0.0,0.5441242790127814,0.0084301646881341,0.0858951583658691,0.7118983283065271,0.0,0.0130303437947634,0.1108643067171259,0.0036267719411177,0.0,0.0347353309785038,0.4883121486899366,0.0688130167669894,CCCCC(CC)CN(CCO)CC(CC)CCCC,2,1.764548959,4909.999994595572
1578,0.5746903701816104,0.7674185015188012,0.0345097883964449,0.2286802603116899,0.4280292357300884,0.0244962839219488,0.2092161515398171,0.0168447402928187,0.3488876848825253,0.3931815240335576,9.134120781371808e-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)c21,2,2.158837242,2400.0000005704305
1579,0.5959663988447044,0.742707793954654,0.0568974049367564,0.2608517945923136,0.4384104448979009,0.0614839660782777,0.0062654204986964,0.0616355895940902,0.3473159635536288,0.4221790839881274,0.0363019469481683,1.0,0.7290057915925833,0.3616209081662907,0.1940215561716718,0.9712551541255068,0.0367791296141722,0.5180036861248555,0.0516226360877139,0.0,0.8556594166853335,0.0610939498937149,0.0565190667825747,0.0524992759859327,0.0835286088292904,0.0262819120476826,0.0348135067035201,0.4879979497936999,0.294170455402398,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,2,1.822500765,3675.0000006261866
1580,0.5956429607832525,0.9378597369426044,0.029474059264831,0.02440904245888,0.4231843579898587,0.0446073741458779,0.1391437906148688,0.0237285340287586,0.3516284800478015,0.4595289903818425,0.0392299020244409,0.8588169041880886,0.7665024871475483,0.3634894973643305,0.1853614982243851,0.8419627399096571,0.0067472271147498,0.4131785209995158,0.0393527415096711,0.0302896683678868,0.8558182387070704,0.0125062767852494,0.0527769802577555,0.0197163166511057,0.0072535438822354,0.0075844549636417,0.1745771087399765,0.4879692662672804,0.1559517850324232,CCOP(=O)(OCC)SCc1nnc(C)o1,0,4.897,3.3752371815144397
1581,0.4422957911784633,0.7539337433380178,0.0104119242265286,0.2996692318629107,0.4036143672463086,0.0235816948864559,0.0660246325707069,0.0055501518280409,0.3473645185385062,0.4672879504226288,9.134120781371808e-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)Oc1cccc2ccccc12,2,1.908648992,2549.999997920227
1582,0.4457237561281428,0.7503284973733686,0.2193432174033532,0.2577773458844185,0.7026732685982766,0.4293889174076867,0.0077778173051703,0.3724994076530853,0.35244567127731,0.4273100105580175,0.3172558090907987,1.0,0.5919460508121885,0.3613451439500211,0.1639551891873504,0.9696957411792224,0.2592528550543228,0.518153068509849,0.1990086384942798,0.0,0.8561415296262164,0.1150442382709172,0.2197876151474372,0.3856166613437169,0.0,0.0399014417482567,0.0350752999487946,0.4880999831344494,0.0,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,2,2.356020883,4999.999998464238
1583,0.57405442833189,0.7400071199444611,0.0257606049209208,0.1172690050482806,0.4896705589041971,0.0588828911346929,0.1356451872010602,0.0554302037803783,0.348916430664732,0.4210705498745122,0.0277120120694025,1.0,0.6409101604157511,0.3574501573729864,0.1965718554502881,0.849392773774503,0.0059250464290919,0.3785904993852338,0.0324599055333057,0.0537990565294276,0.856630113473923,0.0299818129147737,0.0452981150789287,0.1579973458557683,0.0408055454428698,0.0475877521366816,0.1745016991894582,0.4879065799333063,0.0602402853740209,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,2,1.928668481,4000.000000624307
1584,0.5959059975571266,0.7692282134639317,0.0241176587026663,0.3166905666450004,0.3917479325186435,0.0111906166149052,0.0103668369097782,0.0151623148752094,0.3490600439637498,0.468742498566558,0.0205244918101572,1.0,0.6876710365231548,0.3576660689686982,0.2203948455505126,0.9522127931089144,0.0,0.4446476745031162,0.0218817909161114,0.0308318529378149,0.8572832752683551,0.0457145389613169,0.0328343364443566,,0.088255949006193,0.0126552528925477,0.0348579087869242,0.486900380117216,0.2938902835393949,Cc1nn(C)c(=O)c2noc(C)c12,2,2.2532871080000003,1000.0000010573734
1585,0.3463035831903021,0.7474035044451066,0.0,0.2809518705783345,0.2406707098182033,0.0,0.0664158775552956,6.257541731269304e-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,2,1.71289804,3211.9999974809116
1586,0.4403888331902792,0.9378591748724328,0.00730814149132,0.0157537157868079,0.3961746644411679,0.0223844605761725,0.143706655377123,0.0197440351815832,0.3516030607610814,0.3783210948473953,0.0307410671113289,0.9027511117385472,0.6704847027213289,0.3598379952838199,0.1844310224313755,0.8234948954486446,0.0056513233957859,0.5308259114775014,0.0398556060415581,0.0,0.8535564555537868,0.0,0.0388278076632723,0.0132441881906793,,0.0,0.1749165816997059,0.4882730930268131,0.0,CCOP(=S)(OCC)SC=C(C)SC,0,5.037262312,2.4999999974872806
1587,0.5760003097730741,0.935656128871229,0.0038480571666105,0.253631419893893,0.4079960202087249,0.011091493833384,0.0660266310470137,0.0665178178915821,0.3525855028058573,0.4046643805058252,9.134120781371808e-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)C2,1,2.634896248,499.99999979273053
1588,0.5735984347008627,0.7521547301214021,0.0157247768166432,0.2830651496102794,0.4571905117651303,0.035158504085343,0.0107094087940315,0.0328225726920157,0.3524255209110056,0.4181155575779934,0.0484803835295788,1.0,0.5481273548744848,0.3574371790810043,0.1539072403705508,0.9508591086552008,0.0,0.3831639362641865,0.0142669851475368,0.0286317194552897,0.8540664051751146,0.0246018744816055,0.0270278891109481,0.1393376091492612,0.0479013483916122,0.0089383658939917,0.0347734299098737,0.4881862429440516,0.0659865676926399,CCCCNCC1COc2cccc(OCC)c2O1,1,2.882244758,348.00000003797504
1589,0.5755030632147997,0.7539443489354518,0.0096557730754765,0.1184676716657951,0.4292357402208575,0.0,0.135645182606287,0.0177179472771652,0.6251819742688345,0.3378362806594088,9.134120781371808e-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)cccc2c1,1,3.659573951,50.000000050029755
1590,0.5732478761273809,0.7462272845404109,0.0311249232961855,0.3332422503269284,0.4128398894911629,0.0471633897729119,0.011123986401697,0.0265055141974393,0.34884708007003,0.4299929847890983,9.134120781371808e-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)c1,2,1.881073166,2750.9999985940035
1591,0.5749597550179122,0.728154411206348,0.0220629862032106,0.3219240017620476,0.3502531781879475,0.0354438884111308,0.0091123936309498,0.025537771182923,0.3413495148662273,0.4124193475447362,0.0103079165089854,1.0,0.6527743873413437,0.3588629356688587,0.1952664794824986,0.9578428852565009,0.0059250464290919,0.4166594157864461,0.020017600258616,0.0243809785274503,0.8565863923275551,0.0,0.0243135446619632,0.0215423486219559,0.0145070877644708,0.0,0.0348439104532737,0.4879120876500188,0.1093269059770842,C=C(C)C(=O)OCCN=C=O,2,2.024626207,1466.0000003606972
1592,0.5742467868047585,0.7443740229698721,0.0295967853678813,0.0952526458277782,0.5268273912034719,0.0474487740986997,0.1390728843356944,0.0239484938913783,0.3488766958426163,0.4024495626510875,0.0145387629168595,1.0,0.6957688817111589,0.3574484959257558,0.3249016886260813,0.8349797468809018,0.0,0.5373670132836573,0.0450279269409672,0.1491575500763369,0.8562024693260403,0.069088644156349,0.0518854690537641,0.2774283446158705,0.0735662340726225,0.033449579825485,0.1753677704313632,0.4879701371664103,0.0988353505769202,O=C1C=CC(=O)N1c1ccc(SSc2ccc(N3C(=O)C=CC3=O)cc2)cc1,3,1.73608827,7499.999993421942
1593,0.4434239131726809,0.7404078504082192,0.0489558383974346,0.3118931449838105,0.6006332279723713,0.1177657822693858,0.0114821790866516,0.0509148936453098,0.3415545392961233,0.434983674653512,0.0292568759261472,1.0,0.5584263354359745,0.3572050035160845,0.2282828795936185,0.9497636164300052,0.0237001857163678,0.3794121044471258,0.0444173057236759,0.1093412937906744,0.8576652813038299,0.0332608880590426,0.0634509288400846,0.3979116060645623,0.1195298806665146,0.0173279363892382,0.0349058849933063,0.4878635044128601,0.0,C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C)c2)cc1,2,2.330336308,2750.999999439712
1594,0.6023637560315425,0.9398592815515916,0.0325936776262396,0.0331981087960383,0.4114243630592054,0.0320905086442613,0.1358648957307813,0.0274230795519159,0.3457302641040927,0.5155734527330406,9.134120781371808e-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)cc1,1,3.582178932,60.00000000220515
1595,0.4424807262606711,0.7553860383920695,0.0260258516597715,0.3245351898031065,0.4998242747546703,0.0462296961704186,0.0118122508607567,0.019454453114988,0.3488421100037182,0.4570383697710541,0.0103079165089854,1.0,0.550980790520449,0.3566002882556321,0.2495537344233669,0.9466060800180432,0.0059250464290919,0.3735842082140433,0.023613081661608,0.0774165134533735,0.8567081986846221,0.0317039393997458,0.0318590154774329,0.2671709956396678,0.0999397851447833,0.0154236373903475,0.0348539756161853,0.487898388260278,0.0,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,3,1.6359285369999998,7499.999996028796
1596,0.5815751745738498,0.7502755519961783,0.0170787228567469,0.3293211180275593,0.4156240379300383,0.012180793724421,0.0116809509829571,0.0050394769050991,0.3473815351717225,0.4257084603182311,9.134120781371808e-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-c1ccccc1,2,2.209403844,1229.9999998404724
1597,0.5756547810486363,0.728878376359747,0.0061758942180169,0.1140484180468851,0.4019438846188632,0.0,0.1358735336763912,0.0312713404665712,0.3548477918005064,0.3131043369187169,0.0095658209163945,1.0,0.5740753193163894,0.3585681121973985,0.202889897724309,0.8450317624825986,0.0,0.4729919469846403,0.01574684362709,0.1094316260878255,0.7179177448429201,0.0188507852378826,0.0204215005768221,0.081525232021895,0.0048356959214902,0.0225048475664275,0.1745125483164611,0.5352770840894193,0.1850908316113695,CN1CCCN=C1/C=C/c1cccs1,1,3.084079778,169.99999993467833
1598,0.440685389625888,0.705526916190718,0.00730814149132,0.2753883366534928,0.4490239469099342,0.023439002723562,0.0074785800005676,0.0202870554552365,0.3524254231292278,0.3287956873800492,0.1167534800811477,1.0,0.4277342944297492,0.3607711898542426,0.0932744157184191,0.967266305570221,0.0,0.5108189421671059,0.0066306280418814,0.0,0.8537431892906364,0.0,0.0133193845352709,0.0897730053364126,0.0024178479607451,0.0,0.0347834767027388,0.4882009817518017,0.0,CCCCC(CC)COCOCC(CC)CCCC,3,1.639373975,6250.999993739127
1599,0.4422713138420238,0.7256327464941034,0.0104119242265286,0.2669107331075841,0.3566966470951285,0.0235816948864559,0.0076287332964429,0.0122672651412479,0.3473428141085446,0.3916359070570481,0.0674293429467405,1.0,0.4885847442194082,0.3603833204948041,0.1268238219964547,0.9653461869401028,0.0,0.4118739417729145,0.0094466694204486,0.0302896683678868,0.8565461645655678,0.0125062767852494,0.0121728106138204,0.064841172515822,0.0239506741958061,0.0181379443109865,0.0348392933576539,0.4879543746891052,0.0,CC(=O)OC1CCCCC1C,2,1.754259943,2750.9999996817733
1600,0.5749774463608126,0.7106917337773564,0.010206061085928,0.2711289849541888,0.2985561108916494,0.0,0.1355728117905085,0.0101390340728975,0.3527269728762421,0.3296786220254472,0.0085801761209257,1.0,0.6731366453016034,0.3610690871213821,0.2433179220573062,0.8507840144819406,0.0,0.5235560451051473,0.0231964224780445,0.1064963930297361,0.7153373099123359,0.0063445084526332,0.0189608733930832,0.0329918196889288,,0.0041887788121977,0.1744982617284275,0.5353627474467079,0.3111760708331313,SCc1cnccn1,2,1.870555369,1699.9999997341638
1601,0.4428137739722655,0.9378591854120734,0.0177200657178487,0.0307410304240894,0.3964136346762675,0.0448711045117825,0.1357304856820164,0.0193641792178506,0.351567034352175,0.5700129132379743,0.0103079165089854,0.8344451895249523,0.788379407873348,0.3607258308683828,0.2447925513268249,0.8698221371053391,0.007764696462892,0.4680228822468374,0.0196009410750525,0.0257235867297421,0.8550530244267355,0.0,0.0497640902806098,0.0147543903051721,,0.0,0.2040224615302824,0.4881070939594849,0.0,CCOP(=O)(OC=C(Cl)Cl)OCCCl,0,4.75354476,4.999999995749913
1602,0.5741207946046225,0.9363608790070168,0.1178645658069241,0.2517926607439736,0.5843017977118538,0.1471788317527164,0.007464808888937,0.161439517715448,0.3490340058481665,0.3915252715751773,0.154418366566549,1.0,0.6427540649372873,0.3607165109015691,0.1408195167444572,0.9669817390062662,0.0964291980147069,0.5188877719162757,0.1069377345952837,0.0836950248833439,0.8557330382462089,0.0527084509564428,0.1044459463063226,0.154483235354126,0.3646017411931765,0.0216192337443508,0.0348652874061905,0.4879831844258266,0.1464394885067282,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,3,2.056606838,5000.00000386108
1603,0.1409226026915608,0.7131706069158252,0.0,0.3223674312623835,0.3888966969920191,0.0,0.0113591152611799,6.257541731269304e-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)cc1,2,1.87374416,2250.0000008327684
1604,0.4427614048308741,0.9423466337159286,0.0135157069617371,0.0308212041294668,0.4571747978850784,0.0208265225705754,0.1359644654300826,0.0085720004606992,0.3468555101229413,0.4120829769470237,0.0145387629168595,1.0,0.741442772630172,0.3574639240327943,0.3972546710056353,0.8450162325569085,0.0097643157379881,0.5290929100243228,0.0152727142113108,0.0219728006738215,0.8550212443479955,0.028083028083028,0.0424536975676565,0.1662442973328504,0.0705467826163804,0.0105804675147421,0.2040281816423015,0.4879909836895527,0.0,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,3,1.674782231,7529.00000312506
1605,0.5735234356974048,0.9400741537489848,0.0286901957679288,0.0327122579665405,0.3403608046865115,0.0430381131334434,0.1358572813666694,0.0145434800792156,0.346836962639268,0.5197994472019024,0.0103079165089854,1.0,0.8051811140057835,0.3592254746242997,0.2539765986718522,0.8477101417713743,0.0160911470985955,0.494660986855201,0.0290404267164741,0.0265811120099755,0.8558750508857856,0.0207210778369684,0.0374935884605146,0.0258174941318504,0.0072535438822354,0.0078539602728708,0.1745510295533652,0.4879060422615219,0.1223395091501017,CC1=CC(=O)NS(=O)(=O)O1,3,1.341608912,7429.999999445058
1606,0.4413979854442402,0.7307220306476783,0.0067578534808685,0.2780327235554096,0.357201045589362,0.0118621935246749,0.0100330127123008,0.0059087712177403,0.3472886872864328,0.3155257207968267,0.0394734512273189,1.0,0.460981492267459,0.3581704872178068,0.1594635129772204,0.9544975562793142,0.0,0.5256449795042056,0.0061313553995079,0.0280895348853616,0.8556416728619887,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0090689721554932,0.0348050371429947,0.4880212001128973,0.0,C=C(C)[C@H]1CC=C(C)C(=O)C1,2,1.962,1639.5725878166866
1607,0.5769658949595289,0.7285736822042294,0.0198301629090045,0.3424639881733698,0.3154004750684419,0.0235816948864559,0.0090233007042241,0.0127756549743119,0.3253069957239216,0.4383339072183619,0.0103079165089854,1.0,0.653662099173727,0.3588713353641096,0.2081525691523136,0.958131317610254,0.0059250464290919,0.4150085151350341,0.0179917745730141,0.0,0.8565236324978865,0.0,0.017686301270975,0.0277427029091172,0.0145070877644708,0.0,0.0348392631674065,0.4879543335666921,0.1176854275479476,C=C(C#N)C(=O)OCC,3,1.342544177,5685.999998002269
1608,0.5769671985977716,0.9379388634155804,0.0234842336546645,0.2565385773443493,0.5260478172941981,0.0353011962482369,0.0112140092990107,0.0060968568336358,0.3253566851880889,0.4089905887722548,0.0499645747147606,1.0,0.5344490638978188,0.3572319494095238,0.2131574496029187,0.9499383876620534,0.0060587090966886,0.4115114603026133,0.0213070885939548,0.024338748829441,0.8565730977288876,0.1456307286779898,0.0252469255012745,0.2428193706721668,0.1102021534088252,0.1656443666950513,0.0348413830399805,0.4879393805277713,0.0389094473220833,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,1,3.072145809,318.0000002417292
1609,0.4425735075130086,0.725889361777988,0.0295334428630812,0.2618335889618308,0.5840304249889557,0.0489925678438977,0.0092007860869616,0.0224553625521826,0.3468281023860779,0.3969339641767141,0.2858099236504218,1.0,0.4382598425094776,0.3591162002483551,0.1107966240706936,0.9591912955755316,0.0118500928581839,0.5795569698045727,0.02679549577055,0.0561790697707233,0.8558330249623594,0.0,0.0224766881212521,0.2468284174491636,0.0124525101288137,0.0,0.0348565823236191,0.4878636938192685,0.0,CCCCC/C=C\CCC(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O,3,2.053029246,5000.000003198155
1610,0.5772273860064281,0.7173502542456268,0.01821097013005,0.3597667198738527,0.2761059578687784,0.0111906166149052,0.0081751972969106,0.0052753691615886,0.3490604515200389,0.4438005624907255,0.0103079165089854,1.0,0.6952559932403728,0.359694473066751,0.2064596892610525,0.9617576871650364,0.0,0.4351826693040851,0.0165226917620013,0.0265388823119662,0.8560378352447515,0.0103605389184842,0.0187433443905133,0.0258174941318504,0.0072535438822354,0.0090307184671648,0.0348600997280676,0.4868952019288198,0.1744347733599177,Cc1cc(=O)[nH]o1,2,1.502985857,3112.000001739466
1611,0.6024085893347644,0.7398390810395629,0.0237415625804152,0.2703394071486673,0.3991560167706515,0.011719501361781,0.1358645082336129,0.012417849357084,0.3473341899488762,0.3496660277768613,0.0097486974477096,1.0,0.69766370607369,0.3572605728024682,0.2237354790062702,0.845326762948874,0.0,0.3754951222479852,0.0330669348610836,0.024338748829441,0.8535892693746746,0.0103605389184842,0.0306305617741843,0.0766507481008324,0.0160333704833553,0.0060459814369954,0.1745121566243463,0.4882211616106994,0.2514742030387151,COc1ccccc1CN=NC(N)=S,3,1.4176252880000002,8000.000006824413
1612,0.5766555819941905,0.7555569228323915,0.0423405055523664,0.2746166924639778,0.5451461584073254,0.0462296961704186,0.0113133516859079,0.0624105102889669,0.3491042240162704,0.4167673981420774,0.0190403006249754,1.0,0.6292959411491849,0.3568686643864897,0.1982245683154931,0.9483043967801552,0.0,0.3763017847435185,0.0384152583466532,0.1668293161583937,0.8558474412285949,0.048756754205913,0.0594443024551302,0.242172902360703,0.1179061694901341,0.0255799234475997,0.0348246771561839,0.487962929488327,0.2082423548870125,COc1cc2nc(N3CCC(CN(C)C(=O)c4ccco4)CC3)nc(N)c2cc1OC,2,2.628888337,999.9999998182602
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1614,0.5770333564154935,0.9374222928171408,0.0676141649676359,0.0312694566762151,0.4929891657324365,0.0719684633773161,0.135745640044409,0.0590312683402278,0.3487736555737697,0.5312353003069806,0.0364949461682194,0.7868691162700172,0.7702658926356782,0.359867198469655,0.216793291865269,0.8696084879026121,0.0438291311811368,0.4871378799221929,0.0648695246134228,0.0258894014028364,0.8557054253581728,0.0782781376696353,0.0758725810825202,0.1245488290840239,0.1196864569740547,0.0481263383463209,0.1650846315742337,0.4879599030297012,0.2281608135742229,O=c1[nH]cnc2c1ncn2C1CC(COP(=O)(O)O)C(O)C1O,3,1.539328795,10000.999988931302
1615,0.5815864986807247,0.73171074617176,0.0456580692412755,0.3458939039389528,0.4735697674076594,0.0359051807737709,0.0111539497761824,0.0169824361421319,0.3468505762168885,0.4251203591268789,9.134120781371808e-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)cc1,2,2.015748765,2751.000000172415
1616,0.5732548817923269,0.7131762936582737,0.0170589283239969,0.3549148302114349,0.2680811909648863,0.0118621935246749,0.0094288703154643,0.006034055035829,0.3473178875083198,0.3565946242993394,0.0205244918101572,1.0,0.5811395614472971,0.3585784344500813,0.1366835041471545,0.9565202817157143,0.0,0.5585715507211961,0.0154774519135791,0.0265811120099755,0.8556410142755871,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.0348051399329602,0.4880207813490836,0.1498212544997787,CC(C)=CC(N)=O,2,1.444646275,3561.0000039793927
1617,0.4415966411317946,0.7308085715695197,0.0135157069617371,0.2987438358852684,0.3725370403976996,0.0237243870493498,0.0660651397155097,0.0106615570069781,0.3468504999114164,0.3770967161852974,9.134120781371808e-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)cc1,2,1.909607371,2500.0000021106334
1618,0.5815801424590503,0.7462096517336578,0.0341376511807438,0.2967162458428325,0.3873855475169429,0.024042987249096,0.0660272133741219,0.0110109565236155,0.3468508862472571,0.4453016017215279,9.134120781371808e-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-])c1,2,1.892356669,2569.999999010979
1619,0.5741678594280331,0.7521193369604582,0.0115837605653318,0.2288433246397959,0.4465339412828915,0.0,0.209216227706495,0.0182478135485825,0.3543524216076547,0.3303513238708822,0.0660363566379191,1.0,0.5709848165826688,0.3572423326259683,0.1969235235879203,0.9494059130087064,0.0,0.5399000196956119,0.0105098687164382,0.0941974282087955,0.7120561343379626,0.0232857970840848,0.0246531253921029,0.1537007271906841,0.0596824975372054,0.0267488403502136,0.5909052762910413,0.5355518417217049,0.1356675204011506,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,3,1.797193651,6000.000005249467
1620,0.4394292788067877,0.7701157017987548,0.008008867950672,0.2844009203072681,0.3738548572876559,0.0126340903972739,0.0662193271634443,0.0052246875684245,0.3541762894960891,0.4010846080611858,9.134120781371808e-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,1,3.325062589,126.00000002193764
1621,0.5770280097845879,0.7620882800217282,0.0449415071557235,0.1191606763170217,0.4693267548525237,0.0496217725536028,0.1356643293714201,0.0667942991117758,0.3524455483551365,0.405156902395794,0.043718187210009,1.0,0.7520535060966124,0.3599498894084382,0.2208399592871515,0.8490152646278023,0.0243578522668196,0.5022697073355988,0.0498626102261094,0.0,0.8534808932706892,0.0765261500378543,0.0586733950621314,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1745026096680274,0.4882020231503372,0.2637381236576217,CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1,3.14427442,214.0000000828069
1622,0.3455329212422995,0.7534193360977055,0.0,0.2894071081343763,0.4473787151843378,0.0,0.0662540375742002,6.257541731269304e-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,2,1.928976291,4249.999998985686
1623,0.576104924509478,0.9352066916230192,0.0178705041667491,0.1174083386898827,0.4763330832770296,0.0238309007783555,0.1356753559563315,0.0526874806184331,0.3490675514207272,0.4922412578275076,0.0858602049747544,1.0,0.6076216290679679,0.3612131746341208,0.1359161516262896,0.8490024576281957,0.006048062309157,0.5421252244195347,0.0343887502020437,0.161945493736605,0.8568471815033685,0.0,0.0459801605689301,0.0196684514230847,,0.0,0.1745115347343311,0.4876757533401252,0.1781477643996593,CCCCN(CCCC)SN(C)C(=O)O/N=C/C(C)(C)SC,0,4.447,12.489043694141719
1624,0.1457055765296138,0.7537273231390108,0.0,0.3228324915816334,0.3607578458841398,0.0,0.0125094337798629,6.257541731269304e-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,Cc1cccc2ccccc12,2,1.888084827,1840.0000020495438
1625,0.576400727748619,0.7439198611221027,0.0265286327916229,0.1188744072978436,0.4766334440156772,0.0235816948864559,0.1356457623153233,0.0234857872810496,0.3490393330082547,0.4669286921939407,0.0145387629168595,1.0,0.6820567915469911,0.3573619718480385,0.2650399483152257,0.8492515636352534,0.006048062309157,0.4245547790102943,0.0331567320989206,0.0428331020364347,0.8565221389517925,0.0428592405105779,0.0392691145113124,0.1597574913812669,0.0682988280251505,0.0222838928945261,0.1745016999650827,0.4879498770332143,0.1834868148513859,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,3,1.4761865159999998,10000.000008735968
1626,0.4437692991797251,0.958776556772814,0.1057186405114907,0.2338671674428435,0.6570025615886022,0.1953995027240152,0.0110360608939653,0.1335591752911283,0.3468509100893316,0.4530195748616631,0.2565030373906423,1.0,0.5494181198428003,0.3576573867378174,0.1643135169457893,0.9520038113149346,0.1062896670846416,0.5196903107683901,0.0959178175679315,0.0258894014028364,0.8564506891226464,0.117658254085138,0.0969158897286403,0.337565812658686,0.4327381934966556,0.0530339797259108,0.0349357932214868,0.4878636515764062,0.0,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,3,1.915369228,9999.999993512465
1627,0.5742610956169873,0.9389594510033096,0.0719016607612977,0.2469079556814096,0.5577244091345787,0.0987570325603943,0.0660276496424795,0.0806790584816069,0.3471426820035831,0.4326838779992208,0.0262783708670476,1.0,0.6813513249929889,0.3566123276704813,0.2439162903875383,0.9467767220138776,0.0749108221889605,0.5370788293027255,0.0652358973437976,0.072200950906099,0.8560090416687632,0.0593816990054017,0.0656266343484932,0.0934028889740911,0.5591783060265104,0.0182319258071759,0.2040017916021597,0.4879710466833709,0.0707504460374238,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)C12,2,2.377152002,2001.0000017175016
1628,0.5755157446709325,0.7398937736210806,0.0324313624576891,0.2848576552978199,0.4809763622775878,0.0371303743192227,0.0660274412772443,0.0286159140036156,0.3473363817902628,0.4237303994158293,0.0184810815636996,1.0,0.6676373917946027,0.3572465322143178,0.2475622743546783,0.9500470946218352,0.0178991235314652,0.5845674535843923,0.0294247588944163,0.0280895348853616,0.8556566213246128,0.0188507852378826,0.0365295880587181,0.1861343869013956,0.0705467826163804,0.0130272794573251,0.2040017870317205,0.4879405740189849,0.1146727844810244,O=C(O)C(Cc1ccccc1)N/C(O)=N/c1ccccc1Cl,1,3.026342563,300.00000029948706
1629,0.5744108586469177,0.7313010287613213,0.0301272788455828,0.2701661140164562,0.4656863035523007,0.0,0.1359038200671979,0.010398747349375,0.3468283144508604,0.3322905583548667,9.134120781371808e-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)cc1,1,3.179592002,199.99999988746944
1630,0.5732469678598828,0.7148673976223818,0.0103010748431283,0.2980770456105581,0.2987700250050758,0.0,0.0660271583270001,6.257541731269304e-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)c1,1,2.589888329,328.00000003814364
1631,0.5744820452927761,0.7125879708455645,0.0198262040024545,0.2698787745824086,0.3854135866480576,0.0,0.1359037750612413,0.010398747349375,0.3472976019116009,0.3313353695648382,9.134120781371808e-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)Nc1ccccc1,1,2.926990317,250.00000026879496
1632,0.4424093791351662,0.9378591459987254,0.0213741364635087,0.0212425210882014,0.4083604659883871,0.0571583857507147,0.142906574502141,0.0328120493963403,0.3490842052682059,0.4393390765192004,0.0307410671113289,0.873556792661301,0.6685919421304761,0.3637329180843453,0.158973678466545,0.8269888453567723,0.01259383917302,0.412315305627037,0.0344426285447459,0.0,0.8565797777732247,0.0,0.0448967194372117,0.0194178696575953,,0.0,0.1748346613575496,0.4879147004112605,0.0,CCOC(=O)COP(=S)(OCC)OCC,2,2.408680822,999.9999995635856
1633,0.440043950246338,0.7124983887677679,0.00365407074566,0.3541913599764969,0.3568115699228228,0.011719501361781,0.0111717892481814,0.0072497633910528,0.3523636428663026,0.3332026817932937,0.0103079165089854,1.0,0.4710602384416982,0.3570618677212147,0.1856911349071873,0.949116728060436,0.0,0.3750957831626211,0.0033153140209407,0.0,0.8535869943168573,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347571616663695,0.4882213012292159,0.0,C/C=C\c1ccc(OC)cc1,1,2.994771597,149.9999998794313
1634,0.577123686453825,0.7603037474747817,0.0220233971377105,0.2804708745895252,0.4436859016914609,0.0,0.0078724977349212,0.0259016826218149,0.6349324565890836,0.4065683958916224,0.0565618769293382,1.0,0.5695146140322229,0.3599168985665861,0.1985746326593381,0.9639815494629836,0.0,0.4832034833697274,0.0199816813634812,0.0550633054280542,0.720002856138683,0.0718260211151527,0.0345897473483002,0.137155415172985,0.0538432400152696,0.0498207176858873,0.0177839454590168,0.5351094025247707,0.3829928033480962,c1nc(NC2CC2)c2ncn(CC3CC3)c2n1,1,3.156259449,160.00000013264412
1635,0.595690732385455,0.7462957600565727,0.0252697005087194,0.1127404978689409,0.4037502730757772,0.0,0.1358731168908317,0.0103709377474063,0.3526839732087343,0.3596363061938998,0.0103079165089854,1.0,0.6541878987835226,0.3570274893026226,0.2407342183242057,0.8451377337141931,0.0,0.5838921851801093,0.0330705267505971,0.024338748829441,0.734582633088381,0.0307945445301092,0.03224759931168,0.0776942151755383,0.0456588129002588,0.0193745940004756,0.1745125497549821,0.5276541637657975,0.3425952510218294,Cc1ccccc1-c1nnc(NN)s1,1,3.235263244,120.00000008826773
1636,0.5740780731590742,0.7623642145436483,0.0219956847918604,0.1126440230083582,0.4851295851340969,0.0235816948864559,0.1358737234156281,0.0243448967627124,0.3491472646093433,0.4285457135524606,0.0390971086973582,1.0,0.6174792010692662,0.3572735159757738,0.2100202869464317,0.8450208307457773,0.0,0.4143954627496616,0.0301000341229503,0.1072314926053003,0.8565252678000135,0.0541870744587015,0.0325122029862116,0.1874852169610993,0.0909266895295169,0.0570962416698309,0.1745125532969895,0.4879540729797913,0.1148632154501815,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,2,2.421090915,1200.0000006285584
1637,0.4395845664584212,0.712325153969692,0.016017735901344,0.3110903514304898,0.4754562229062976,0.0252681807945478,0.0102074518920424,0.0237443960008886,0.3523951039128992,0.276928400555517,0.0978045206639859,1.0,0.4439570207137334,0.358284865818149,0.1271473359563684,0.9551209627580802,0.0,0.6042945938248958,0.0145327849715342,0.0,0.7111716623562846,0.0,0.0114157842356765,0.1594678681357468,0.0143816248715619,0.0,0.0347445718192666,0.4882608548801153,0.0,CC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)CO,3,1.486372882,10000.999996983997
1638,0.6024098404229987,0.7519487355806591,0.0398107642669094,0.3309290629845073,0.4566491358845681,0.0481893687525454,0.0107022642588158,0.0297459258169474,0.3490180090622004,0.499510493646975,9.134120781371808e-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,2,2.489255168,850.0000007227152
1639,0.5959003488716499,0.7649336187987914,0.0145885706367901,0.2635638973754147,0.4967847831628281,0.0,0.0119587911689043,0.0397889849328651,0.3545178418829282,0.3435306774413201,0.0454203295042605,1.0,0.5223070940848068,0.3564203411117537,0.2001547741884276,0.9460344408565644,0.0,0.4667746834958183,0.0132361128571685,0.264500531736668,0.7341666201151197,0.0777119903069081,0.0277635938736154,0.3016309790915481,0.1639683612857411,0.0464741107104648,0.0187962049593143,0.5275951222501548,0.227216565959557,CN1CC(c2ccnn2C)CC2c3cccc4[nH]cc(c34)CC21,1,2.8842471960000005,399.9999996077992
1640,0.5752362607797885,0.9354228420887166,0.0097864169916269,0.1183840220826759,0.5563566882214996,0.011091493833384,0.1356850505813714,0.0482547280737734,0.3524658694710768,0.3617593441860884,0.0444463932277839,1.0,0.5401187388815896,0.3572256082250171,0.2134193342572977,0.8491909994889785,0.0,0.5221061731932628,0.0270541118155205,0.0960899739959343,0.7177800388404492,0.0295685021049431,0.0349426079871476,0.3522969429862378,0.0869722963655188,0.0190732608943206,0.1745105960890881,0.5353204993186721,0.121334857441234,CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(c2ccc(Sc3ccccc3)cc2)C1,3,1.676436614,10000.000002955476
1641,0.5956304242877934,0.9378582474408312,0.0175142025772481,0.0157233584247151,0.4338669753514913,0.0223844605761725,0.1437071696648069,0.0300523975116769,0.351351849789874,0.3759059831347204,0.0431636047345338,0.9001594058131004,0.796373168336577,0.3622739334693063,0.2318113416739425,0.8234993930546718,0.0056513233957859,0.5260359603613205,0.0592589931933693,0.085174477922515,0.8535448140749339,0.0145902112202397,0.0588434221765958,0.0157027214329445,0.017271424783737,0.0257489022073329,0.1749170613129988,0.4882535847749265,0.1491770907959088,COP(=S)(OC)SCc1nnc(SC(C)C)s1,2,2.195,2109.218281735012
1642,0.5752726187095012,0.936588799499206,0.0197034778994041,0.2648212032273069,0.4904589820776863,0.0364649911756295,0.0118053243813253,0.0301176825572867,0.3490555534463364,0.3856138973786634,0.0773713700616424,1.0,0.5326599426024329,0.3566017824035979,0.1633990753234384,0.946856007307534,0.0,0.531560007192123,0.0178768341085828,0.1038903291241473,0.8557287306032817,0.0370977001842498,0.0253437915088502,0.1367210336392441,0.0835286088292904,0.0184829101527831,0.0348113670997716,0.4877201506166589,0.0569256871985928,CN1OCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O,2,2.501646601,999.9999998765408
1643,0.5770367792467945,0.720318230110265,0.0262713038658722,0.3430655844807423,0.4453446380575496,0.035158504085343,0.0084039103957884,0.0352136578227183,0.3415588756436764,0.4497226392541408,9.134120781371808e-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)n1,2,2.5181482180000003,756.0000003260495
1644,0.4395922341765212,0.9375334959320262,0.016017735901344,0.2283222339196076,0.4744737658210979,0.0252681807945478,0.2092895444310555,0.0103867997195363,0.3540004536300589,0.3684619296278985,0.0285147803335563,1.0,0.6476066023612945,0.3568666333949942,0.3274244709176052,0.9476366973396708,0.0,0.6030802538454842,0.0145327849715342,0.0236892679203112,0.7124190403793061,0.0341880341880341,0.0349736822358636,0.1538557030548226,0.1256954949941451,0.0090689721554932,0.5909227437797809,0.4882607461001244,0.0,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,3,1.860437833,7499.999998429752
1645,0.5760513112230232,0.7433554972432002,0.0257170569488707,0.2619857151815031,0.4905206761816078,0.0474125956648115,0.0660268402608225,0.0375652183641629,0.3489078955945575,0.3605085894602498,0.0576803150518898,1.0,0.6097266765505377,0.3597831526419787,0.1788713474389218,0.9622868432362114,0.0058740282821991,0.4659847602507231,0.0233329142795567,0.1382012409909312,0.8558854143352358,0.0205878422962592,0.0375163633849986,0.2143907618725916,0.1035216651109652,0.0218944355745757,0.2040017870521441,0.4877209372662568,0.0547784461120658,CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O,3,1.658755264,7500.000001115827
1646,0.4424157878279058,0.7426197183940363,0.0239276311882657,0.2854467711160922,0.373538261990651,0.0473060819358058,0.0089782080676075,0.0177892484344911,0.3472451048464327,0.4412530816454265,0.0205244918101572,1.0,0.5930690893729846,0.3590319812775773,0.2287010080165092,0.9585141832903328,0.0232798059404961,0.4397376105034677,0.0217093802194644,0.0265811120099755,0.8567406805662992,0.0174717961865183,0.0239068823367666,0.0362075879796958,0.0800105242442989,0.0037023923787444,0.0348496359513395,0.4879016792745945,0.0,CC(=O)C1C(=O)C=C(C)OC1=O,2,2.178806515,1114.000000569262
1647,0.5736707949542692,0.9356390471302212,0.0260258516597715,0.0270387368608007,0.3950908785142202,0.0328512176329117,0.6409655429479464,0.0503724001553064,0.3524254086764595,0.514267217601779,0.0184844089348884,1.0,0.619757003662481,0.36270727740294,0.1219440586113535,0.4909027115794776,0.00873915549145,0.4816577608120644,0.023613081661608,0.1770158012284236,0.8539362709728523,0.0,0.038315722002855,,,0.0,0.1399243087937416,0.4882608856720057,0.1639518613380667,CO[Si](CCCNCCN)(OC)OC,2,2.0689912880000003,1896.9999981990957
1648,0.5883419689168023,0.70732367025396,0.039652408004909,0.2701706297661535,0.3493314881578838,0.0,0.1359035911164543,0.0171400275103331,0.3468281064868622,0.3239937629651256,9.134120781371808e-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,0,4.485674488,6.349999995437695
1649,0.5771598110095832,0.7558673086874639,0.0513153467012411,0.3314908455026676,0.4595592308156,0.0,0.0110119619898167,0.0202154927284824,0.3544975386099171,0.4182567689099311,9.134120781371808e-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)nc2n1,1,2.801522044,400.0000002637198
1650,0.5742470714419261,0.7293472358507225,0.0142283101407391,0.2846088775129028,0.512092723400719,0.0243535917590549,0.0112049952768022,0.062014344490443,0.3526834694055901,0.3125085747004939,0.0275796855209143,1.0,0.5281429984881401,0.3572445512128674,0.1694896632952728,0.950029200696904,0.0,0.4959947067478641,0.0129092509114419,0.2028939538971894,0.8533482247514904,0.0207210778369684,0.0270441619342521,0.1956786858360941,0.020159000138668,0.0248453626272512,0.0347607116399872,0.4881987601531218,0.1071880932130448,COC(CN1CCN(CCC(O)c2ccccc2)CC1)c1ccccc1,2,2.743428915,639.9999998993364
1651,0.5761583981797938,0.9368195353112716,0.0195649161701538,0.2665993579726647,0.4793936112811434,0.0343675026457437,0.0115260737055935,0.0230752137377769,0.6253233376627976,0.3944426444953912,0.0277625620522294,1.0,0.6108001538526069,0.3567641457719985,0.225958377219985,0.94765687410534,0.0057442031551818,0.3764069329001862,0.017751117975611,0.0777827931798087,0.8558015454428367,0.052470701052402,0.0344960647421127,0.1401866194579217,0.0274166778706938,0.0289936915647875,0.0348146100915857,0.4879882180542993,0.1247634573040886,c1ccc2oc(C3(Cn4ccnc4)OCCCO3)cc2c1,2,2.453799773,999.9999999309398
1652,0.5744905489395802,0.93564179009344,0.0104119242265286,0.2533403555466245,0.4893232247271547,0.0346731887198399,0.0084945248762443,0.0437714691748476,0.349118987865803,0.4005205889364679,0.1065369047799759,1.0,0.4721879514392226,0.3601211511041809,0.1128572883093767,0.9640191611699904,0.0,0.4176473401285159,0.0094466694204486,0.0,0.8565204697478789,0.0169186892070219,0.020089043037489,0.2038722964288566,0.0615483608011545,0.036275888621973,0.034839328337156,0.4879541319438308,0.0614359150308376,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,2,2.6191589090000003,779.9999997367115
1653,0.5765687768456986,0.7413914388666039,0.0434014925077693,0.1126850740583385,0.45739780251671,0.0118621935246749,0.1358733949095106,0.03489884104006,0.3491024578421668,0.3884742805657357,0.0485715884059391,1.0,0.6753896936230486,0.3604170868113943,0.1819870839169988,0.845073260896421,0.0,0.5244918691083462,0.0495213807223289,0.104489174552847,0.8556561322743075,0.0357385727290172,0.0513690964965258,0.0824975877875925,0.0607866337311042,0.0363422755714082,0.1745125520593956,0.4880202741952094,0.3826191037983464,CC(C)NC(=O)N1CCc2nc(N=C(N)N)sc2C1,2,2.547733181,799.999999840322
1654,0.4422124964397944,0.9378619186970948,0.0140659949721886,0.0244237959225044,0.3996363839541014,0.0336788742236962,0.1391440057335479,0.014436951364793,0.3513630714706665,0.4630117320136153,0.0073150520623366,0.8607408565176617,0.7804197323377456,0.3574705858366002,0.2565944304442151,0.841914004238595,0.0067472271147498,0.5390776490254239,0.0253731075232125,0.1055966260229412,0.8545914422298854,0.0125062767852494,0.0379585363685091,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017879291158,0.488120463855913,0.0,COP(=O)(OC)Sc1ccc(Cl)cc1,1,3.402534773,99.99999997963542
1655,0.4422113153824198,0.9378564568539156,0.0140659949721886,0.0244092331490493,0.3671619734446011,0.0336788742236962,0.1391446115159061,0.0318833723143558,0.3513586776932793,0.4578328874067984,0.0103079165089854,0.8711046150654798,0.6857541524419879,0.3637785261188819,0.1631127690910214,0.8419578493276326,0.0067472271147498,0.5382573521235214,0.0344605879923133,0.1125419484791782,0.8545906918391869,0.0,0.0382861563143955,,,0.0,0.1745783196820267,0.4881205077445268,0.0,CCSCCSP(=O)(OC)OC,0,3.782493369,38.00000000186088
1656,0.5766452064010317,0.7554865457698386,0.0442724519487717,0.274741488983017,0.5266672686130209,0.047020697610018,0.0112967664198664,0.057199762424074,0.3490966353281545,0.4592457643053526,0.0292568759261472,1.0,0.6325086176374719,0.3568686682842957,0.1780213689398148,0.948304417662419,0.0,0.3763017851446811,0.0401681004292307,0.1359974632205787,0.8565640444147281,0.0372010745781501,0.0587286635795295,0.1999257450923634,0.1043335819534004,0.0213047689745722,0.0348441783081097,0.4879279231325463,0.2278679603791853,CCOC(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.590458399,1000.0000000309371
1657,0.5742369668393927,0.9391023683908988,0.0390585720224074,0.2639868653180204,0.4781320692707324,0.0489925678438977,0.0114584397270048,0.0224550427746579,0.3489184260035501,0.4131076338816047,0.0082645062625279,1.0,0.6476066023612945,0.3569624015018871,0.2621527321793215,0.9486356216995276,0.0173476362756684,0.5621981375811791,0.0354375819399795,0.0,0.8558315608496591,0.0606280408201266,0.0369101365500253,0.2081613909594419,0.060230018566961,0.0244472805587277,0.0348198565087255,0.4879712928084111,0.1201646790361847,O=C1NC(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)N1,3,1.578671294,7499.999997640776
1658,0.4416904637982304,0.7162456332905854,0.0119598566875828,0.3669321415492106,0.3218008835033396,0.0227906934468565,0.0095888385258747,0.0064171610508044,0.3416236449019748,0.3982187415519242,9.134120781371808e-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)o1,2,1.768734129,2080.00000197009
1659,0.5886733838130909,0.7512713844833687,0.0331439656366911,0.2853111096736394,0.529083295098105,0.0479352866455109,0.0115732725351775,0.0409698916555727,0.3473036056206173,0.455546626901929,0.0491308074672149,1.0,0.6194250535481829,0.3568639680476435,0.2268573995992556,0.9481929717403652,0.0,0.4198400726847515,0.0300712990068425,0.1092568343946558,0.8556916931042207,0.0390496578112422,0.0457513874998339,0.3038636954974908,0.1752734782196761,0.0179852522722311,0.0348147408223561,0.4879944968760733,0.1398629597783308,CC(=O)N1N=C(c2ccc(/N=C(/C)O)cc2)c2cc3c(cc2CC1C)OCO3,2,2.8009643910000004,599.9999997025446
1660,0.5749355465075909,0.5224580162664713,0.0048932084958134,0.2862971043394917,0.2363822512865371,0.0,0.1358646479649538,0.0118960141553497,0.3412537278714761,0.2851637606592931,9.134120781371808e-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,1,2.642219319,226.0000002034004
1661,0.5732477838824661,0.7508198413816562,0.0250677962746689,0.2757847067317726,0.459919541895928,0.0244962839219488,0.0115761830635984,0.0112589689847476,0.3473584110152154,0.4042244601464549,0.0838774673998598,1.0,0.5322915811614103,0.3568376218683062,0.1756612181522344,0.9480842194495424,0.0059250464290919,0.580300203069791,0.0227438443993462,0.024880933399369,0.8556560197211802,0.0469690843461599,0.0173484248636783,0.2592407979767955,0.1284971402685741,0.052740744934071,0.034838589657626,0.4879528371696371,0.0590128993511698,Nc1cc2c(cc1C1CCCCC1)CCC2C(=O)O,1,3.681490818,53.99999999423567
1662,0.0963954820278412,0.9347464148574588,0.0,0.0242869545732744,0.2082782778593159,0.0,0.6409958716994784,0.0082243321428746,0.3523515223384208,0.2204815543978672,0.0387340756521528,1.0,0.4233173494837793,0.3674264313685099,0.1176470588235295,0.4897934871417327,0.0080140093253016,0.7173296780771208,0.0,0.0353212300488157,0.1533477228887141,0.0,0.0066452642189165,,,0.0,0.1399234868139565,0.8021105747658748,0.0,C[Si](C)(C)C,2,1.506105999,2751.00000122162
1663,0.6042926363214904,0.726467245065349,0.0498901403432371,0.2866066628271284,0.3667041010333994,0.0599286159573012,0.0051485274915468,0.0412039059498493,0.341353507310295,0.5960484124528878,0.0090066018551187,1.0,0.7525924102497267,0.3625250930962916,0.2109634536575586,0.975559341053945,0.0244050328731331,0.3982039781596534,0.0452649916488568,0.0,0.8566585385981194,0.0,0.0410246865436995,0.0373124423275891,0.0190096627068851,0.0,0.0348570590245675,0.4878636405040772,0.2750649104361143,[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O,1,3.007918391,169.9999998612734
1664,0.5815759960312887,0.93786328073938,0.0280409350937271,0.0212427615308557,0.4346052110658003,0.0457574845886798,0.1429066274216378,0.0194138528525794,0.3472873262406403,0.4693813210742771,9.134120781371808e-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,1,2.942235724,340.0000001750305
1665,0.5760725731939373,0.72954984645272,0.0237217680476652,0.1177300237071356,0.4000360734392095,0.0355504021401366,0.135645258901967,0.030110722616996,0.3490161772461283,0.4818629163121165,0.0470271913277889,1.0,0.7034897919970383,0.3618071285808142,0.1731002885716553,0.8493713678454565,0.006048062309157,0.5165740392975897,0.0306100824338643,0.0308318529378149,0.8568564808909886,0.0264043244041203,0.0384718166750759,0.0220629595605014,0.0349164124699611,0.0390749430203633,0.1745016965403889,0.4876695419469575,0.172314586527578,CCC1OC(C)S/C1=N/OC(=O)NC,0,4.163,14.997192494942647
1666,0.4399813716854004,0.7254529982315174,0.011662938696332,0.2683089527038099,0.339804892017283,0.0243535917590549,0.0071731626438071,0.0242443023243248,0.3526683468766958,0.2893976352184229,0.0662196999478287,1.0,0.4827784193909291,0.3607856360514175,0.1098317937321032,0.9672612298170838,0.0,0.4972250180766505,0.0105817065067078,0.0289035036829259,0.8533581616951413,0.0125062767852494,0.0123474807563604,0.0656496956522161,0.0145070877644708,0.0181379443109865,0.0347571554982834,0.4882128963281581,0.0,CCOC1CCCCC1O,2,2.253751374,804.0000001871207
1667,0.5744896372994714,0.9356434572739614,0.0,0.2526984814474075,0.4531064824367695,0.011091493833384,0.0082706096146029,0.0310583896178483,0.3417679775221576,0.3509568479157758,0.097062425071395,1.0,0.4024277191474842,0.3596913998706019,0.0990947153092957,0.9620327532982186,0.0,0.5285185954956808,0.0,0.0,0.571185012370448,0.0109890109890109,0.0078539615840432,0.0764319276993012,0.0036267719411177,0.0192381951286237,0.0175455252850803,0.535478064423184,0.0778085490278872,C=CC[N+]1(CCC(C)CCCC(C)C)CCCCC1,1,2.869383305,360.00000007106934
1668,0.5768175190342453,0.7610372365481306,0.02184128743641,0.2980105603064243,0.4686381569063289,0.0235865711015908,0.0660274082727112,0.0232143245535317,0.3491338202541398,0.499747794131049,9.134120781371808e-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)ccc2N1,2,1.855394967,4000.000002262154
1669,0.5741377347848735,0.7452906814116346,0.0092915536728755,0.2666426684957919,0.4770304104624734,0.0126340903972739,0.0114803558925485,0.0300259220425637,0.354511499772944,0.3356335677382822,0.0461624250968514,1.0,0.4911990042104545,0.3569697542671843,0.1853956798519361,0.9486772293695932,0.0,0.5364075709592175,0.0084301646881341,0.0523209873756009,0.7123107663243244,0.0282916287147677,0.0129700075442677,0.2768891827742225,0.0746524587900865,0.0270768707075028,0.0347354175656115,0.4883120990666838,0.0636386049430251,CN1CCCCC1C(c1ccccc1)c1cccc(O)c1,0,5.44932255,0.9999999994495418
1670,0.5959043354825553,0.760651321162534,0.0224034521665116,0.3172100417665953,0.4379991965562843,0.023439002723562,0.0087254016197435,0.0432179082387006,0.3490663940923155,0.472800783176988,0.0103079165089854,1.0,0.6409518158732413,0.3591421458519789,0.1678789224635007,0.9593568445398448,0.0,0.3892151563776672,0.0203265027567751,0.0880952918483943,0.8557404629952594,0.0212215737345836,0.0402034811613656,0.0798471545637771,0.0345428495674741,0.0130761453550481,0.0348100893211965,0.4880007995736981,0.2336929017375774,CCOc1c(N2CCOCC2)cnn(C)c1=O,2,2.100143724,1899.9999997761304
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1695,0.5956537772018666,0.93615004386716,0.0230091648686632,0.1127002152168118,0.4127544967486231,0.0118621935246749,0.1358731199859985,0.0307164735358783,0.348986768736964,0.3947867624456594,0.038731355634728,1.0,0.6668698397017981,0.3602816795817454,0.1682347293307965,0.8451376213420233,0.0,0.5500555146314359,0.0310195578384008,0.085352973795941,0.8556559400310826,0.027966811250859,0.0389318379913543,,0.017271424783737,0.0126250430292799,0.1745125503139776,0.4880204086067872,0.3322475359233772,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,2,2.55101083,641.9999997461164
1696,0.5732548287358445,0.7070266854018596,0.0170589283239969,0.3808105146080502,0.238286411496581,0.0118621935246749,0.0086829614605942,0.006034055035829,0.3473468038228253,0.3561921106975431,0.0103079165089854,1.0,0.6131277573541919,0.3592560852088295,0.146355983686129,0.9598172472034572,0.0058633814946676,0.5593162547673576,0.0154774519135791,0.0,0.8556408896445932,0.0,0.011122744655331,0.0182557251738753,,0.0,0.0348051373216361,0.4880207895213893,0.1744708456785771,C/C=C/C(N)=O,2,1.4780000000000002,2831.1323942639538
1697,0.5751892567798509,0.937867529326494,0.0257606049209208,0.021242275897493,0.5003350090310075,0.0575502838055083,0.1429067309898911,0.030481461989434,0.3489257308131926,0.4481979887910911,0.0205244918101572,0.8521262728992209,0.7137768163923334,0.3557745698348915,0.2527726158822129,0.8269892367248718,0.0183955557332633,0.5453364488309284,0.0384224421256801,0.0235634225427433,0.8560580667772779,0.0375722833088217,0.0524390119288982,0.192632137993529,0.1230345725155868,0.0135137727643548,0.1748346668988085,0.4877424058210963,0.0581274217532488,CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O,2,2.863735541,500.0000002376959
1698,0.4405181496367047,0.9378582369215646,0.00730814149132,0.0157209276001334,0.4330930531633226,0.0223844605761725,0.1437071809601172,0.0195771861397209,0.3513601447672889,0.3754780626664252,0.0073150520623366,0.8997384443295211,0.8248466806554736,0.3574677937981664,0.3019029713242546,0.823493408462063,0.0056513233957859,0.526120438400649,0.0398556060415581,0.1055966260229412,0.8535443451658796,0.0161929921688284,0.0504336928697576,0.086088332830788,0.0239506741958061,0.0052359735152472,0.2040105931969629,0.4882537393578993,0.0,COP(=S)(OC)SCSc1cc(Cl)ccc1Cl,1,3.20073363,219.99999979980657
1699,0.4394263996121506,0.93633922318356,0.008008867950672,0.2529504169058928,0.4232151184009806,0.0126340903972739,0.0098992790267397,0.0108867060429725,0.3527178516917897,0.2628290305790883,0.0965948776650741,1.0,0.4236643604650539,0.3583838385343788,0.1219957366230881,0.9556048579447994,0.0055595223406923,0.6066965563662154,0.0072663924857671,0.0,0.7121629072945518,0.0109890109890109,0.0057681317886256,0.1018141479814599,0.0088235038151023,0.0128254634190825,0.0347353808048438,0.488312229117284,0.0,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,3,1.472018839,7499.999995048537
1700,0.5769657616536803,0.705114345018616,0.0130723094281359,0.2761127868953672,0.3503624522210136,0.011719501361781,0.0070552302344287,0.0134201716986649,0.3252517042304347,0.3099358153322496,0.0489479309358998,1.0,0.5092282641319439,0.3608895553841225,0.1187203278604878,0.9678393941247306,0.0,0.4946910000679336,0.0118604191735062,0.0289035036829259,0.8532394211145347,0.0,0.0122359913462082,0.0391450452989252,,0.0,0.034752546033349,0.4882403929592721,0.0970319335651902,CCC(CC)COCCC#N,2,1.800071325,2459.9999973023628
1701,0.5746048604823366,0.9391443331165588,0.0170589283239969,0.2549205495456834,0.5135708325650498,0.0229536873580589,0.0115802432445635,0.0375382590694288,0.3473632040485453,0.3707647107331198,0.0554540282741172,1.0,0.4980604671991513,0.3568999464992144,0.168900058901918,0.948345535830501,0.0053748415262029,0.5219907219019846,0.0154774519135791,0.0280895348853616,0.8556453432875893,0.0144669953948101,0.0191144697746177,0.1951636470613911,0.0217606316467063,0.0139625960406593,0.0348051934620992,0.4880205854609223,0.0969563829429719,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1,2,2.098784595,2800.0000020351463
1702,0.442564916682862,0.7073236702539605,0.0295334428630812,0.1180042904427154,0.3493314881578838,0.0489925678438977,0.1356450210786741,0.0340863098518912,0.3468281064868619,0.3984771807674658,0.0190403006249754,1.0,0.6589276956377669,0.3626295825619792,0.1858786222640496,0.8493959588530521,0.0118500928581839,0.5798212938299824,0.0358829762396508,0.0503346741482759,0.8558301871197208,0.0,0.0290083847854253,0.0410637947463515,0.0024178479607451,0.0,0.174501693026613,0.4878636938192808,0.0,O=C(O)CCSCCC(=O)O,2,1.773808378,3000.0000033990596
1703,0.5750392318168471,0.7455792349267575,0.0165561471921455,0.2824576806806264,0.4239283350271713,0.0243535917590549,0.0112857473724855,0.0184991019001154,0.3523428819175382,0.4426308842145446,0.0489479309358998,1.0,0.5423110569309175,0.3569602375504992,0.1601402095404397,0.9486184097684276,0.0,0.4599988455932647,0.0150212819453673,0.0308318529378149,0.8539739556856659,0.01366484520812,0.0185495206820045,0.1183336371536399,0.0596824975372054,0.0052359735152472,0.0347782969625028,0.4882159773526923,0.07224548853745,CCC(C)c1cc(O/C(O)=N/C)ccc1C,0,3.80091337,34.9999999659088
1704,0.5763887966629866,0.936152839031948,0.0331756368890912,0.1195367853685042,0.521302869645781,0.0476618015567111,0.1355940072539421,0.0616070045059262,0.3488841692882463,0.491845668024823,0.0561716417904227,1.0,0.6533818279986384,0.3571374968749489,0.1797738057442202,0.8506982448863144,0.0119114438038247,0.4589242048081756,0.0391875145920511,0.1139121098316621,0.8569386164171633,0.0088432731222457,0.057825946518977,0.0753818426312536,0.0535206248697658,0.0060459814369954,0.1745021827774355,0.4876355802963854,0.1793962213853912,CO/N=C(C)/C(=N/OC(=O)N(C)Sc1ccc(C(C)(C)C)cc1)C(=O)N(C)C,0,4.134,30.006654347501712
1705,0.1284387967593754,0.4779311584761416,0.0,0.4476716795625366,0.0971598494714073,0.0,0.0083567251930618,6.257541731269304e-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,3,0.925116047,5000.000004298822
1706,0.5740525822492735,0.727225833285959,0.0080405392030721,0.2921892640407719,0.3527299013767238,0.0118621935246749,0.0660244050672159,0.0301633006862846,0.3415600831135747,0.3586656346362728,9.134120781371808e-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,2,2.39455924,700.0000007215685
1707,0.5735990266082511,0.9388585210910946,0.0127714325303351,0.254801457720727,0.4774568361216732,0.0126340903972739,0.0660274683475773,0.0179482904210992,0.354696339979639,0.3302795689490428,0.0456948776905304,1.0,0.5528022073679053,0.356968751634469,0.2115230690008304,0.94862072194196,0.0055595223406923,0.6060474142770338,0.0115874355704818,0.048404386646586,0.7121935370006002,0.0199615008893156,0.0186073223021576,0.2153432510459053,0.0299713482818298,0.0287352000030669,0.2040017864546831,0.488312142175039,0.0604357289057692,OC(c1ccccc1)(c1ccc(Cl)cc1)C1CCCCN1,1,2.877683707,399.9999996903827
1708,0.5764517514043288,0.93542160167199,0.0256418377244205,0.0273573066889938,0.460371932340733,0.0335988353086106,0.6409696073558522,0.0262844179773774,0.3524240978428145,0.7429845139166503,0.0994749157516716,1.0,0.6223997758376723,0.3615484590088386,0.1458501814564816,0.4907930583295182,0.00873915549145,0.4708574368450522,0.0232646683788006,0.0286415843040159,0.8550755361862553,0.0,0.0471111709857956,0.0317488433051956,0.0072535438822354,0.0,0.1399254484184766,0.487782071893779,0.1847734555387889,CCC(C)=NO[Si](C)(ON=C(C)CC)ON=C(C)CC,2,2.087769605,2462.99999922275
1709,0.574678066344527,0.7496153530002727,0.0198539163483045,0.1176850233847308,0.41648616127833,0.0235816948864559,0.1356455098951624,0.0238565957150687,0.3489163665762727,0.3862430770719549,0.0252783666840295,1.0,0.6610208630138686,0.3572351518729387,0.2444569089732395,0.8493114177952307,0.005211012852749,0.3946684122362623,0.0271008063791957,0.0457552998476584,0.8556582013395729,0.0459733816290511,0.0250542844662538,0.1113405471264513,0.088255949006193,0.0457333935466452,0.1745016964630935,0.4880103143355797,0.0734343109275281,CCOC(=N)C1Sc2ccccc2C1=O,2,1.742884134,4000.0000007334106
1710,0.4422699721568832,0.7069572713987177,0.0104119242265286,0.3201099030908318,0.2666720494210046,0.0235816948864559,0.0052723175481481,0.0127756549743119,0.347337394317237,0.3913439730011459,0.029998971518738,1.0,0.5193770890361756,0.3624935860718111,0.1178059883370762,0.97564262640829,0.0,0.409892759219277,0.0094466694204486,0.0302896683678868,0.8565167212348057,0.0,0.0119137272631467,0.0105399478433887,,0.0,0.0348392612703041,0.4879544211714887,0.0,CCCOC(C)=O,3,1.0402630590000002,9308.999989809345
1711,0.4399149813797098,0.9351936856217848,0.00365407074566,0.265930176929905,0.2946231170265869,0.011719501361781,0.0070186958859277,0.0124033920325368,0.3524214982876648,0.240605688420888,0.0586969588307505,1.0,0.4284499156363017,0.3608845921176685,0.0831845781411222,0.9677304488592752,0.0,0.491980391644169,0.0033153140209407,0.0289035036829259,0.8535950246954758,0.0,0.0062698873966527,,,0.0,0.0347525960342923,0.4882404607576259,0.0,CCOC(C)(C)CC,2,1.6257304869999998,2751.0000019220383
1712,0.442931179436401,0.710363505845552,0.0171697777073972,0.3797009476961506,0.3512568996112948,0.0354438884111308,0.0088097124182238,0.012131138249959,0.3489046441711879,0.4285240131243942,0.0205244918101572,1.0,0.5615977080979124,0.3592578172530412,0.1904348417674872,0.9597621697400016,0.0118500928581839,0.4839372560000328,0.0155780248199565,0.053162224019951,0.8573334716822922,0.0,0.0180332881455865,0.0466574788514509,0.0072535438822354,0.0,0.0348666742940906,0.4879425170090367,0.0,CC=CC(=O)OC(=O)C=CC,2,1.799706924,2444.9999988452723
1713,0.4423215440696491,0.7572011407907755,0.0344385280785446,0.259332776004501,0.5337391535742905,0.0614839660782777,0.0119350026606357,0.0400944182098075,0.3472754921369089,0.3943387968274105,0.1036500713758312,1.0,0.5166300086479271,0.3562949710972818,0.1836453256311707,0.9453924104601256,0.0180424646224692,0.3831738256947863,0.03124584687775,0.1603861562911989,0.8556708857519092,0.0802270968843855,0.0300513306770156,0.3654189891243039,0.1914417946622638,0.0557769304777988,0.034844595790409,0.4879239452950735,0.0,CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,0,4.535969247,11.599999991474295
1714,0.6089622708439537,0.7661156471856684,0.0384489004137057,0.3103051702466334,0.5738296916445864,0.011719501361781,0.0119736424519073,0.0622577513934073,0.3527056058518937,0.3747838106230196,0.038731355634728,1.0,0.5906865542735421,0.3565303660813608,0.2238155309945234,0.9465566264030676,0.0,0.4752789484205375,0.0348844309549038,0.1605693537667894,0.8532420553253673,0.0614073362538155,0.062209080803164,0.439657028548839,0.135836931736086,0.0340528793319421,0.0347526341308208,0.4882399312863948,0.2903672779054195,CCCc1nc2ccnn2c(N2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.204640824,299.99999971823985
1715,0.6152961608250258,0.9378680547866612,0.0266117698291731,0.0210968625078976,0.3533619471592325,0.0223844605761725,0.1429082951337069,0.0134201716986649,0.3413673340418451,0.4022373094404727,0.0205244918101572,0.8775234700359991,0.8213861923525415,0.3637467137972257,0.1873338492472948,0.827024924374877,0.0065931490940592,0.5288677567921545,0.039194698371078,0.0214875453274876,0.8557217023015578,0.0,0.0442022368049108,,,0.0,0.1748346366246803,0.4882729799082186,0.3116666031317983,CCOP(=S)(N=[N+]=[N-])OCC,0,4.59147421,4.999999995709026
1716,0.1245890957536564,0.5139910222732406,0.0,0.2979976855476482,0.4383108448149485,0.0,0.0074308613877792,6.257541731269304e-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,3,1.609741701,6250.9999953912275
1717,0.5746752027665682,0.9352031853469492,0.0,0.2593375683012104,0.519659858042199,0.011091493833384,0.0109398052276785,0.0254591729411071,0.3526075043450648,0.3690414002682611,0.1715569480861754,1.0,0.3981088710664565,0.3572734816304256,0.109969235958898,0.9501844493496382,0.0,0.522771147373205,0.0,0.024338748829441,0.5754783951686732,0.0063445084526332,0.0073651668298987,0.0496534081555167,,0.0069812980203296,0.0175632432688704,0.5354331012498321,0.0495127105454013,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,2,2.580168114,1022.0000000218564
1718,0.5748006832298291,0.7163331127517267,0.0358914467823986,0.0572573396723322,0.5357890350391304,0.0457741808823235,0.135688978278555,0.0529700973676409,0.3491459241069417,0.444568243915184,0.0466609714865643,1.0,0.6296487412604719,0.3582699379442169,0.1914977681844539,0.8488084548907516,0.0110929921398446,0.2623457148568865,0.0325640703291966,0.1109120065410784,0.9948848666596574,0.0218853168303595,0.0528624738440668,0.1686157703367462,0.0134928510614565,0.0279363433491913,0.1745082583923312,0.4879676926341043,0.1302100848318235,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,2,2.538824586,1248.0000011543814
1719,0.5740454032938958,0.7635778186837335,0.0085908272135236,0.304795494184463,0.5520484786123203,0.023439002723562,0.0124521081295111,0.0387297960058681,0.3524385976235845,0.3499704880983993,0.0394734512273189,1.0,0.492243940931336,0.356246905965863,0.1955786814582354,0.9451476267880976,0.0,0.375040380527465,0.0077944002442484,0.0286317194552897,0.853761226179959,0.0390496578112422,0.0200987969271701,0.4609443139902352,0.145213076251479,0.0250649820891923,0.0347649271170254,0.488180131904359,0.0412253042881153,CCN(CC)CCOc1ccc(C2=C(c3ccccc3)CCc3cc(OC)ccc32)cc1,2,2.893038182,547.0000002027235
1720,0.9965229685992588,0.9361513293850025,0.0113541439854312,0.228987449975484,0.41645424172224,0.032587057488373,0.2091795178877726,0.0101390340728975,0.3530980829281162,0.5009676258486369,0.009205005846731,1.0,0.8561951913205198,0.3573609079301502,0.3870690685327759,0.950286680672693,0.0119117249191058,0.5736153195252601,0.0103015391246565,0.0195670613903706,0.9966163911116614,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426703764,0.4131886571375229,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(Br)cc2[nH]1,0,4.670047804,6.402000002070196
1721,0.5958582987770489,0.937869880417154,0.021120766444308,0.01572272870238,0.4713091296607543,0.0223844605761725,0.1437062902450242,0.0222903377461576,0.349000489428934,0.4173760677402664,0.0778597937626193,0.88397185072236,0.7741059979668807,0.3586474035729263,0.2055483933103478,0.8235013987137844,0.0056513233957859,0.4970258447620349,0.043300228084984,0.0265388823119662,0.8557099960739754,0.0181055276248427,0.0587598617590133,0.0450120052974819,0.0329830838459076,0.0031415841091483,0.2040017931710798,0.4880011917316506,0.1254129855820364,Cc1cc(=O)n(CSP(=S)(OC(C)C)OC(C)C)nc1Cl,1,3.5278219930000003,109.99999999490669
1722,0.4428174312103214,0.9378712043455624,0.0177200657178487,0.0307394713831441,0.5173004502780543,0.0448711045117825,0.1357306004849731,0.0067413735579888,0.3516116908368576,0.6185439128708717,0.0773713700616424,0.8290429259931745,0.5379994421365866,0.357463235754873,0.1726910181705719,0.8698201725746882,0.007764696462892,0.4686175744364401,0.0196009410750525,0.0,0.8551884738624371,0.0126890169052664,0.0339969444235176,0.1290794678509605,0.0055431041576341,0.0139625960406593,0.1650821945334947,0.488106768601375,0.0,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,3,1.591533123,10000.999992341416
1723,0.6089435137629862,0.7650471042800956,0.0351669668837467,0.3307101075702277,0.4403753919925649,0.0,0.0097852366363918,0.0303980294240151,0.3491312705201056,0.4378425001382427,0.0103079165089854,1.0,0.6759802685159544,0.3582314982432925,0.2734189856337803,0.9551741387287714,0.0,0.4734043854902914,0.03190675454823,0.0542193706370654,0.8556889162377438,0.0370518678949579,0.0469089666187188,0.0973105020424879,0.0654095241471157,0.0102582417796291,0.0348054218897398,0.4880197416033374,0.4532185348539683,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12,2,2.521387449,687.0000000769683
1724,0.4425994220402565,0.709716164443697,0.0208238484530572,0.295318514576606,0.3944014223005524,0.0471633897729119,0.005946588225357,0.0244719548651831,0.3488668330550825,0.4038218444721894,0.0779204664341822,1.0,0.5324292206495541,0.3619504025558536,0.1340534963092308,0.9726123626133673,0.0,0.4102513127091026,0.0188933388408972,0.0,0.8568635962213103,0.0,0.0243885331566149,0.0466574788514509,0.024323623532864,0.0,0.0348577354257699,0.4878635162235457,0.0,CC(C)OC(=O)CCC(=O)OC(C)C,2,1.86639794,2750.999999332521
1725,0.5737013084586404,0.7396068341176145,0.0151744888061917,0.3349838901647218,0.3864366309841879,0.0235816948864559,0.0112290769485696,0.0133465268276579,0.3490208285643581,0.4635733635804227,0.0205244918101572,1.0,0.5828220061871573,0.3569803959136832,0.1827685576388846,0.9487162331034776,0.006048062309157,0.4618972271539439,0.0137677125051633,0.0308318529378149,0.8566154371489191,0.0161929921688284,0.018516094171127,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.0348394172475459,0.4879540128421483,0.0888600033695754,CNC(=O)Oc1ccc(C)c(C)c1,1,2.790986052,289.9999998892822
1726,0.6024027232466656,0.7304858379793772,0.017826956194699,0.345580568992106,0.4646017902027534,0.0118621935246749,0.0110971798901278,0.0201575435696071,0.3473222432761886,0.3458614716640425,0.0103079165089854,1.0,0.574076576929144,0.3572132559649966,0.215400155095964,0.9498892278802246,0.0,0.4637635135805915,0.0161742784791939,0.11088338810444,0.855642632049442,0.0188198835219952,0.02600525587271,0.1631397823725323,0.0377642063739026,0.012091962873991,0.0348050840624892,0.4880209975129248,0.1912959749577474,CC(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1,2,1.744,4820.043386994703
1727,0.5742860641650223,0.7430299390290562,0.002565371444407,0.2862868833152983,0.4849185433887392,0.0,0.0660274874743508,0.0435574378557857,0.354508794013832,0.3165190341437988,0.0184810815636996,1.0,0.5228749104903299,0.3570341055226184,0.1968151131924049,0.9489645288872338,0.0,0.5369958764403051,0.0023275444047341,0.1078679590396907,0.7122023269543795,0.021916218546247,0.020387466322106,0.2363797279541366,0.0391923478606474,0.0130272794573251,0.2040017867918019,0.5355233303386258,0.124298630242473,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1,2.807921411,490.00000009630503
1728,0.4414440291130197,0.9375693867834104,0.0219244244739602,0.0568376330092937,0.6012370704660785,0.0682079238759071,0.1356937789756499,0.0321044123532649,0.3524263288828949,0.4119180919893052,0.1836239344137535,1.0,0.5318684722094658,0.3567099284316954,0.1594915649499265,0.8690542273937562,0.0223709204212164,0.4020996172346729,0.029654639823279,0.0973549953177641,0.8548399900587343,0.0533605151825897,0.0563127565549985,0.1590041509471128,0.0767704506282041,0.0334035780263761,0.1650644870488478,0.4881052250787704,0.0,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)c1,3,2.005288832,6251.000001817707
1729,0.5742483957100777,0.7430421968013059,0.0178823808863991,0.2862810319305358,0.5326500266415456,0.0360730931208359,0.0660275990322367,0.0816051508772141,0.3526643780696765,0.319868620300646,0.0090066018551187,1.0,0.5847613909156321,0.3570340974934911,0.1810942303621982,0.9489644966124932,0.0,0.4956827086759705,0.0162245649323826,0.1651313979502701,0.8534075931480966,0.0261458908480025,0.0396719454836247,0.2304959399861586,0.0391923478606474,0.023910046043917,0.204001789677749,0.4881890574767549,0.097024000196578,OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.658389917,919.9999989905118
1730,0.1101058826760514,0.4913623220961189,0.0,0.2675901175635481,0.1572283478293697,0.0,0.135612804192138,0.0116935227170212,0.352017521867157,0.201976656690979,9.134120781371808e-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,1,2.894888098,119.99999992622543
1731,0.608955819585131,0.7306577852811876,0.0381836536748549,0.3543070401604817,0.4144714384683956,0.0118621935246749,0.0095971027704169,0.0319209126983176,0.3491614394694358,0.394841389998073,0.0103079165089854,1.0,0.6867251614030679,0.358402019922761,0.2477496316132751,0.955945891022229,0.0,0.5344632290062384,0.0346437743575007,0.0249095518360074,0.8556476398917774,0.0167359490870049,0.0457685766660921,0.0591685266366582,0.0366313342828796,0.0071166576704808,0.034805149917355,0.4880206350828009,0.5002359949568197,Cc1cccc(C(=O)Nc2nnn[nH]2)n1,2,2.31,1000.0940646330113
1732,0.442393927301274,0.9362360926817654,0.0156139274332429,0.2404138525214949,0.4340517515699719,0.0345101948086376,0.0665455900391849,0.0166094728161796,0.3490705290916829,0.4609630308530187,0.0443275716449878,1.0,0.6694421739887615,0.3587221079119137,0.2416696364790854,0.957234961488458,0.0096894629596667,0.3800794869297492,0.0141664122411594,0.0236892679203112,0.8566622075692772,0.0287429705797865,0.0358572699174169,0.0559300506036479,0.0239506741958061,0.0074047847574889,0.2040281851103768,0.4879067891699656,0.0,CC(C)(C)c1ccc(C(=O)OCC(Cl)(Cl)Cl)o1,2,1.874454275,3999.9999980307693
1733,0.609031382248509,0.7395664027917395,0.0326688968506898,0.1183319286002197,0.4349101253687102,0.0109284999221816,0.1356842639014981,0.0424290967653382,0.3545015983190537,0.3744411535427756,0.0350977956233512,1.0,0.7572223881935392,0.3627461307927151,0.2286748127246002,0.8493124591963853,0.0,0.4230777511138657,0.0478152332034266,0.1114561954539778,0.8557459944008509,0.0250125535704988,0.0601979570818149,0.0336816107903953,0.0095048313534425,0.0195688058078181,0.174510581556252,0.4880121823307469,0.4442089386345365,Cc1nnc(SCCCSc2nnnn2C)o1,1,2.736171727,499.9999995474474
1734,0.5818454956663659,0.9361525757683906,0.038920010293157,0.2657277947931578,0.4732061892390306,0.0243615874488421,0.0111304976359677,0.0161239849026908,0.3468508420700091,0.4929815159711274,0.0775542465929575,1.0,0.6325924695280488,0.3570828000381446,0.1698975400541992,0.9493463425833798,0.0151484567601174,0.5251539542045384,0.0353118658070077,0.079509350596697,0.9953575780294178,0.0115350784838378,0.0429520577480804,0.0868935790356436,0.0673185671052542,0.0045344860777466,0.0349775755162665,0.485227540229879,0.1806851052256041,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],2,2.372023264,1253.9999987204233
1735,0.6024075515051639,0.744333262224144,0.0509788396444901,0.2900072763884629,0.5189086230559208,0.0354438884111308,0.0109442990795773,0.0352515039753871,0.3472303634601695,0.4441380979942702,0.0192231771562905,1.0,0.6736182469306986,0.3573415323403369,0.2419113665225954,0.9507499857592722,0.0176007912715344,0.3783363515971134,0.0462527612650634,0.024880933399369,0.8560441699411729,0.0469257332671627,0.0575834139040532,0.1788273654272938,0.1299427015897528,0.021912709509172,0.0348288711540601,0.4879692336528399,0.235643643775651,COc1ccccc1N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2,2.125607187,2750.9999998240924
1736,0.5770286976873586,0.7228400043860593,0.0187533403274015,0.2675787602797222,0.3207102610655415,0.0,0.1359436178435774,0.01517726340069,0.3488613821119137,0.4027911461589163,9.134120781371808e-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]1,2,1.918649592,2138.000001983262
1737,0.5736005683276593,0.7522477103223478,0.0262871394920722,0.3222205882990923,0.4684154730716641,0.0363584774466237,0.011624990964039,0.0171051647851753,0.3472833850382922,0.4024598218964845,0.0192231771562905,1.0,0.5857569288241865,0.3568430532530389,0.2561897589274761,0.94803124184262,0.0059250464290919,0.5352741568087005,0.0238501463694976,0.1021901505135409,0.8558278335308674,0.0241425808718403,0.0241825339876568,0.2690803582380411,0.1158873244293071,0.0112819549522427,0.034843112311064,0.4879126374403036,0.0647303151937302,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2,2,2.518487943,810.0000003193837
1738,0.5815761061990787,0.7504319323343653,0.0422573685148161,0.3297240538010564,0.4248060739525838,0.0602587725328258,0.0111211746026711,0.0294573398625974,0.3468509024524973,0.4703485223289817,9.134120781371808e-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-],2,1.912992934,2751.0000014290285
1739,0.5776312895986748,0.7304756771385136,0.0250084126764187,0.2944584208099335,0.4351102690183057,0.011719501361781,0.0055430854272032,0.0417040505699742,0.3524233994626535,0.4126566024798681,0.0498729030598057,1.0,0.5898482975195597,0.3622026552341105,0.1374586067816575,0.9744359393878842,0.0,0.4093231563224679,0.022689966056644,0.0836950248833439,0.8536021810593367,0.011912857576339,0.0404289913299475,0.0277427029091172,0.0345428495674741,0.0024334605870882,0.0347572885123704,0.4882208603781258,0.3778111063383513,CCN(CC)c1nc(NC(C)C)nc(OC)n1,2,2.432041168,884.999999070875
1740,0.5740467308690078,0.7456306304707406,0.0116946099487321,0.2906391579827421,0.4720744356031698,0.0235816948864559,0.0660644994908358,0.037895662698422,0.3491029707961348,0.3988918808705847,0.038731355634728,1.0,0.6037696889683546,0.3572245864547299,0.1831027399360699,0.9499800011953128,0.0,0.4106297194532091,0.0106104416228156,0.1335915457694328,0.8565188055051213,0.0094099417609976,0.0311880015751206,0.153781961918753,0.0239506741958061,0.0060459814369954,0.2040105771632109,0.4879541693302862,0.0655208690225952,CCCCOC(=O)Cc1ccccc1N(CCCl)CCCl,0,4.220462443,19.999999992973965
1741,0.5741526523527474,0.940109848878729,0.0116946099487321,0.0288911966835734,0.4350534894764356,0.02248664393561,0.1357896314603753,0.0190326016273494,0.3514786073346895,0.4392694728830417,9.134120781371808e-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)cc1,2,2.798700355,500.00000018899425
1742,0.5740523210228348,0.9352117487681032,0.0153486806943922,0.1195364840748215,0.5057558029923398,0.0353011962482369,0.1355940230042397,0.0233606237428866,0.3490854453399525,0.4738465129146947,0.04548751908293,1.0,0.6975035584851011,0.3572206600469494,0.264005500247563,0.8506985539336392,0.006048062309157,0.3877984200393977,0.0230132361128571,0.1046766876708349,0.8566553314720552,0.0676633934854057,0.0447636322652834,0.1653277513731889,0.0791213969153528,0.0346413337904183,0.2040106146254893,0.4879386448717064,0.0528901641962879,CN(Sc1ccc(Cl)c(Cl)c1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.202282292,24.999999979549276
1743,0.4422525545485063,0.9349715049673218,0.0147667214315406,0.0239803940317701,0.3331273529208275,0.0244962839219488,0.6409918266580927,0.0194207257103096,0.3472796716765711,0.3931640721805486,0.0569409394767236,1.0,0.5479530883725603,0.3620083098879596,0.1430151355113654,0.4899022397643874,0.0139390557543935,0.5803254138125569,0.013397747885275,0.0634107649341774,0.8556536390321428,0.0,0.0181863625168652,0.0213118718430335,,0.0,0.1399223541253876,0.4879530531580378,0.0,C[Si](C)(C)CCCC(=O)O,2,1.7280000000000002,2998.4976959709365
1744,0.5740555820659468,0.7585027778887184,0.0116946099487321,0.292186298395975,0.4637838217446653,0.0235816948864559,0.0660246100463162,0.0369049006247674,0.3490140948660143,0.3627561568534156,0.0307410671113289,1.0,0.5786773284199106,0.3569869398244264,0.1795591581342435,0.9488039565194744,0.0,0.494744713205548,0.0106104416228156,0.082458386235594,0.855662813510391,0.0051802694592421,0.0252526315679064,0.1486076414800447,0.0479013483916122,0.0069812980203296,0.2040017851712925,0.4880100073260397,0.0690979212265931,CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1,2,2.478459334,982.9999991211849
1745,0.5761991980680043,0.7614167167019957,0.071644331835547,0.114072999515783,0.5753493393052092,0.1062954867995044,0.1358802277156484,0.090965038913992,0.3488763701938175,0.5447698739058146,0.0658743564012599,1.0,0.7382076873012104,0.3587564469265131,0.2169258441890231,0.8451079314036612,0.0473947085649539,0.444093997343739,0.0842334009805857,0.1100971103294324,0.8578856502757481,0.0983983867807227,0.1025537364785316,0.1063454230020012,0.2450599768884404,0.0955818070392029,0.1745175897024692,0.4876848452284322,0.1698495849999976,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,2,2.144268226,3999.9999979249874
1746,0.5959627602042403,0.9361323649323806,0.0238207407114155,0.2536525445231082,0.5061578670329079,0.0243535917590549,0.0117023097102807,0.0263202709174498,0.3531391471861368,0.3903841101796264,0.0489378082471638,1.0,0.575129696710367,0.3566978443566865,0.201706819489642,0.9473511024416014,0.0122404340734424,0.4083215543845125,0.0216123992026005,0.0,0.8537210672505757,0.0240001529812373,0.0333461009114437,0.1981251388706219,0.0463244140048003,0.0167738371240392,0.034757333798742,0.4882127395517081,0.1553313328769148,CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1,3,1.653113419,7499.999999809527
1747,0.4422721314619029,0.7508652188314782,0.0104119242265286,0.3287686504331646,0.3918078371056032,0.0235816948864559,0.0113863012762515,0.0060968568336358,0.3491558671529176,0.427352666719018,0.0197823962175663,1.0,0.5213090162080205,0.3568906914378235,0.2354087453455588,0.9482832392373444,0.0,0.448528874238016,0.0094466694204486,0.024338748829441,0.8566166242616746,0.043832437092494,0.0126683676941536,0.1292671574018215,0.0615483608011545,0.0179323220401807,0.0348393106721551,0.4879543662280794,0.0,CC/C=C1/OC(=O)c2ccccc21,2,2.024,1648.3356727275975
1748,0.4413985343421265,0.726076566336229,0.0067578534808685,0.2897843447141551,0.2406707098182033,0.0118621935246749,0.0070505861007633,0.0059087712177403,0.3472496820034606,0.2908472221927744,0.0307410671113289,1.0,0.4669148854654289,0.3608335435489276,0.1070075998095087,0.9673073664889146,0.0,0.5191456852302612,0.0061313553995079,0.0258894014028364,0.8556379380284065,0.0,0.0055244671684059,,0.0145070877644708,0.0,0.0348050374701913,0.4880212242685929,0.0,CC(=O)C(C)C,2,1.4181107430000002,3288.9999963657665
1749,0.5740460855533589,0.9391056157580624,0.0153486806943922,0.2506311527415584,0.4721668042347926,0.0353011962482369,0.0103591029044071,0.0499177060636753,0.3491396275043771,0.3992092743764515,0.0551693573991113,1.0,0.5575892082039148,0.3579079639682419,0.1784641202650617,0.9532904907812996,0.0,0.4154212994900471,0.0139257556437563,0.0856247580235773,0.8565346377709687,0.0766263223615412,0.0265228823424928,0.2169761207355073,0.0525069435678492,0.0551930023890752,0.0348414207117262,0.4879385931435043,0.0713181360656125,COC1C=CC2CCN3CCC4=C(CC(=O)OC4)C23C1,1,2.934731948,319.99999999662697
1750,0.6089419512620509,0.7396500249482734,0.0286149765434786,0.3254779456823456,0.3758387573274072,0.0,0.0055494896574509,0.0305662457911208,0.354829961010028,0.3458010571970039,0.0095658209163945,1.0,0.6121723106584304,0.3621011304739111,0.2135214104293992,0.9744337322665024,0.0,0.4598999052398601,0.025962177403423,0.0850512235748803,0.7353853273716965,0.0167359490870049,0.0402143060598512,0.0387262411977756,0.0072535438822354,0.0158267960577882,0.0195469489152251,0.5229658383791044,0.6307996995396751,Cn1ccnc1Cc1nn[nH]n1,2,1.716988535,3150.000001120614
1751,0.4404132082439682,0.9356416367024694,0.0109622122369801,0.0270381808953058,0.3842461282242707,0.0328512176329117,0.6409655416827784,0.0348147152773604,0.3524258177424201,0.5159781525419241,0.0396596551298228,1.0,0.6054436344827768,0.3637467082533965,0.1442407887109847,0.4909027291413944,0.00873915549145,0.4864996277890178,0.0238824733751189,0.1131519618702685,0.8539495394743092,0.0,0.0328264376777038,,,0.0,0.1744982660305966,0.4882797866118572,0.0,CCO[Si](CCS)(OCC)OCC,2,1.836,3273.550023772675
1752,0.5761071670015656,0.9389945125110616,0.0319364991389378,0.029993155166494,0.4852714636423983,0.0575097750020518,0.1357824877657196,0.0527063764447742,0.3490406867814917,0.4931032148311242,0.0600894783609775,0.8391747062934254,0.7278738247090712,0.3622057894699828,0.1598202035794872,0.8490252080575426,0.0137371151221802,0.5428974212101391,0.0506743772561555,0.0572634389105794,0.8569211983169907,0.0,0.0720561896174585,0.0129087470659252,0.009937452469845,0.0,0.1745115627782338,0.4876530059896358,0.169237434745218,CCOP(=O)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C,1,3.588,100.05328625040435
1753,0.3445405213382204,0.5012734680289649,0.0,0.2933532247087477,0.1572283478293697,0.0,0.0660243272205147,0.0060065829364983,0.3252070566024866,0.2973586881374583,9.134120781371808e-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,1,2.654730619,165.00000006978462
1754,0.5765422655906713,0.7569179292707781,0.0308082107721847,0.3201766363161177,0.4273200561298844,0.0,0.0112214963444462,0.0101390340728975,0.3526519233177568,0.3585809739493306,0.0197823962175663,1.0,0.5570410521950523,0.3570313890813313,0.2054627351377091,0.949032569889045,0.0,0.5486730052761335,0.0279520841938901,0.024338748829441,0.7198354658312756,0.0212215737345836,0.0250663794474304,0.1274110939853361,0.0800105242442989,0.0097019896669776,0.0177296315836956,0.5351794241547562,0.2948925302935789,CCc1nc(N)nc(N)c1-c1ccccc1,1,3.230594878,126.0000000544122
1755,0.5742297964805185,0.7477724763411093,0.0049367564678635,0.1188478144325017,0.4852359819540959,0.011719501361781,0.1356458067917132,0.032559387698256,0.3529448921017686,0.3539284290139871,0.0145387629168595,1.0,0.6114104805911271,0.3568510232888569,0.2426931601714422,0.8492495065239457,0.0,0.3821690397089121,0.0135665666924085,0.117776370994987,0.8536010325813093,0.0268451656611079,0.0262680103713715,0.2593593745954104,0.0940485987990575,0.0112819549522427,0.2040017890969835,0.4882402610989432,0.0566197537458033,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,1,3.035243952,305.9999997090737
1756,0.5736092957941048,0.7448294805876141,0.0313387042498861,0.2799282380977691,0.5684474281628544,0.0696686988939807,0.011783990761379,0.0258754290587776,0.3491741584394797,0.4587197689119693,0.0469045206894423,1.0,0.5728421689174338,0.3567662625345436,0.2407258611794587,0.94766608802617,0.0,0.3816551846914208,0.0284333973886963,0.0499950085155078,0.8561312305869204,0.0928525558772522,0.0466987455702948,0.4682466296706941,0.1507975306973618,0.0419386485947276,0.0348395328642265,0.4879628009271105,0.0365803667730225,O=C(NC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2)c1cc2ccccc2o1,2,2.071429995,4000.0000044827393
1757,0.6089624109684453,0.764134073407973,0.0465211108691779,0.306502994017285,0.5521464001638059,0.0,0.0119581000379733,0.0407063917541088,0.3490852973794525,0.434383038823538,0.0482058353433089,1.0,0.6106076076265726,0.3565302561900382,0.2389380109532504,0.946555309363648,0.0,0.4986995516379462,0.0422082936728865,0.0767670325442437,0.8556897174958589,0.0586886574306397,0.0605505289585266,0.359550208194357,0.135836931736086,0.0231976174669111,0.0348054643164584,0.488019566898524,0.3210963495638141,CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.152781488,300.00000004902904
1758,0.5761587136935715,0.7114022645732047,0.0107088422177794,0.2865462926994525,0.4731319497032525,0.011719501361781,0.0109218001271678,0.0158880257640368,0.3527075814713686,0.3313251995981258,0.0669617955404196,1.0,0.5198855910937862,0.3572750547373596,0.1728733232796253,0.950181071836555,0.0,0.4865887136506597,0.0097160611339595,0.081342667216969,0.8533594746512808,0.0126890169052664,0.020664203170171,0.1209373303529971,0.0048356959214902,0.011818083169926,0.0347526010510409,0.4882402731267278,0.1241887564741176,CCCCCC(C=Cn1ccnc1)OCc1ccccc1,2,2.047393993,2549.999998620366
1759,0.574044276644958,0.7406425870961957,0.0092915536728755,0.3071677817370393,0.4588501790628881,0.0126340903972739,0.0117846673165197,0.0234099256996943,0.3548281951243794,0.3409583075912381,0.0286976568648714,1.0,0.5047801799594007,0.3566238088314176,0.1997050883319893,0.94698509933506,0.0,0.5458607265297679,0.0084301646881341,0.0529704682847307,0.7122892322614096,0.0240253841266042,0.013196194626642,0.2168400486016171,0.0426752498792811,0.0294244363643801,0.0347354131263469,0.4883121149895433,0.0720618125976281,Oc1ccc(-c2ccccc2)cc1CN1CCCC1,0,3.926591083,29.999999985128763
1760,0.5813368258814064,0.777043911014649,0.0201745877788554,0.3076949196355997,0.4710477146017969,0.0109533449808638,0.0124450403907214,0.0048444737368375,0.3491311703308516,0.5057457779427375,9.134120781371808e-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-])c2ccc3ccccc3c21,2,1.75438543,4616.999998657184
1761,0.5776636082430013,0.9412361754551016,0.0639363407826758,0.0315730479565926,0.5238462143949736,0.0679899123434873,0.1359127820200975,0.0568081055873545,0.3467587792338942,0.4498519392170828,0.0175316273635084,1.0,0.7573593153374283,0.3572646711322874,0.2274106381803937,0.8463978780361207,0.0267196045658405,0.4097525487167274,0.0610190190549738,0.0308318529378149,0.8566966615524367,0.0205816928700256,0.08343281990456,0.0990568290826948,0.079828248546726,0.0084794420240837,0.1745499624420462,0.4878709305621372,0.2693086119784903,CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1,3,1.817270552,6250.999995456975
1762,0.5742336547880889,0.9377190073155168,0.0160810784061442,0.0252044100974809,0.4221260144187039,0.0237243870493498,0.6409754385221129,0.0429563316839131,0.3418035150996846,0.369642854145109,0.0506183260235855,1.0,0.6076999784763409,0.3604377151426388,0.1527698835747196,0.4906520616257729,0.0083347903118127,0.4826065725272638,0.0145902552037499,0.1178427756463531,0.8558269012617075,0.0,0.0327793934049949,0.0268512759476997,0.0036267719411177,0.0,0.1399216246990313,0.4879708541972323,0.1650987321663476,C=C[Si](C)(N(CC)C(C)=O)N(CC)C(C)=O,2,2.323825817,1149.9999995464912
1763,0.5760726668029792,0.7117927294060423,0.0200676973020051,0.1175497499693831,0.3848811190581802,0.0238309007783555,0.1356864208187698,0.0423822783510416,0.349039767226154,0.4817580420149478,9.134120781371808e-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=C1CSCCSC1,1,2.74099196,400.00000035163566
1764,0.5911795848614829,0.7395626511060331,0.0129337476988855,0.3232204532879504,0.3721070891315391,0.0,0.0111729739647429,0.0122503963316724,0.3418098951155969,0.2965208804341604,0.0199652727488814,1.0,0.5924837651085177,0.357032044904261,0.1819833419318994,0.949002948904718,0.0,0.5620929341227472,0.0117347030405344,0.0308318529378149,0.8586002490399987,0.0125062767852494,0.0186233780081207,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.034900044986147,0.4858769921502438,0.2034091977549311,Cc1ccccc1CN(C)N=O,1,3.261151802,90.00000002514246
1765,0.3449006429963908,0.9361478431225252,0.0,0.0209567562800225,0.3398833024598953,0.0,0.6409998571831474,0.0061311122012259,0.353415357053571,0.4290005074877851,9.134120781371808e-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)c1ccccc1,2,1.947017182,2389.999997968262
1766,0.5742389212293697,0.7539935555328843,0.0453136443714246,0.3089907145374271,0.5987607130915646,0.117480397943598,0.0112139358871795,0.1182143313220305,0.3488886163722139,0.4475718817003545,0.0285147803335563,1.0,0.5891005161117456,0.3572328917137045,0.1717638373050956,0.949846423992014,0.0118500928581839,0.376438759303118,0.0411127673712756,0.1145268778211588,0.8570917884065201,0.0315409103652178,0.0778616867079582,0.2654917113723471,0.0992825601035617,0.0090689721554932,0.0348858375306763,0.4878635273328758,0.0648065472802055,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,2,2.449099354,2150.0000004467456
1767,0.4428653329778076,0.9586449070552936,0.0423484233654664,0.2373914498539109,0.5686173500699411,0.0835218672195356,0.0108405454283143,0.0474968669247624,0.3471445356678722,0.4092110189902745,0.1340252490930766,1.0,0.5240887027417369,0.3575795875475656,0.1719653114456791,0.9516058526298672,0.0465162688152582,0.4192872920740057,0.0384224421256801,0.1316471404967074,0.8570923451213848,0.0954387587243982,0.0424628724913714,0.3326716048814405,0.1273851611604963,0.0730060164366762,0.0348750944658562,0.4878635129559785,0.0,CCCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,2,2.085116576,3999.999998018176
1768,0.5765580215371793,0.941236432114254,0.0604564619252162,0.0315792283659248,0.5237975086643513,0.0679899123434873,0.1359126602544841,0.0693313252440763,0.3467425058902403,0.4592586248134662,0.0075075814696544,1.0,0.7573593153374283,0.3583394569040612,0.2274106381803937,0.8464321291209588,0.0267874487286705,0.3930145140972564,0.0578617481726261,0.0887733911941625,0.856036111485178,0.0205816928700256,0.0835352722109425,0.0832301884087508,0.079828248546726,0.0078247811925409,0.1745499625434738,0.4879193941703538,0.2706072632263708,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,3,1.738158787,7500.000003375682
1769,0.4414185886825497,0.9388927905099465,0.0104119242265286,0.2445794967740764,0.4253999525329875,0.0235816948864559,0.0096031212006165,0.0125875693584164,0.3488796857102763,0.3153603356744081,0.0701231771308342,1.0,0.463089744505385,0.3586240562045131,0.1282523216128265,0.9567090331421918,0.0,0.3736561191200762,0.0094466694204486,0.0820684711735597,0.855651249040217,0.020429854465896,0.0122017210119443,0.0523940054077374,0.0190096627068851,0.0078539602728708,0.0348067757470618,0.4880103952123399,0.0,C=C(OCC)C1C(C)(C)CC(=O)CC1(C)C,2,1.722423354,4251.0000000663495
1770,0.574905065948111,0.7449161626540484,0.0206100674993566,0.3365095172170715,0.4859837920503523,0.0218569998443633,0.0112592306626058,0.0101390340728975,0.3544954922615171,0.4007174317327083,0.0205244918101572,1.0,0.581879454895872,0.3571558602534384,0.263650587348202,0.9496165904236444,0.0,0.3958549780697201,0.0186993768071693,0.053162224019951,0.8559340736904099,0.078085758037306,0.0275823981169824,0.2240067347173473,0.0990031865814028,0.0276791118592977,0.0348175362069407,0.487964048905821,0.1179821940843546,Cc1ccc2oc(C=Cc3nc4cc(C)ccc4o3)nc2c1,3,1.4628799469999998,10000.000000350454
1771,0.574133429407566,0.9363794192875994,0.049094400126685,0.1159548854963125,0.5138321756820087,0.0727169548932475,0.1356454664361451,0.0617978418729623,0.3468508766285933,0.4371593034290343,0.0620216568005238,1.0,0.6922155492358743,0.3572139238996689,0.2333518443022171,0.8493476987632284,0.051490827283814,0.521567948391928,0.0536305023257484,0.0207670701090875,0.8561877190088232,0.1349602280765273,0.0555450500284444,0.1206521510791082,0.1719108080460279,0.1427529034332522,0.1745017019160897,0.4878636935887301,0.1027395595221832,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O,3,1.577958014,9999.999998878659
1772,0.996523565207774,0.9362597541965908,0.0140659949721886,0.2566508014204211,0.495905578464761,0.06788825373661,0.0109400766012164,0.018946063281924,0.3490665469540949,0.4666677134276664,0.0772851031782487,1.0,0.6007359357484413,0.3572616447152219,0.1810519958524231,0.9500830531559789,0.024135649006374,0.3932935731310736,0.0127619834413893,0.0,0.9966182108280064,0.0280470851629757,0.0361887465384676,0.1519068806078614,0.0362339145096715,0.018871444856078,0.0608763483081506,0.4131882952637692,0.0,CC1CC(OC(=O)COc2cccc(C(F)(F)F)c2)CC(C)(C)C1,2,2.059907839,3000.0000017301663
1773,0.5752105923968618,0.942367339315824,0.041833765513965,0.0312131040814989,0.5697338954926398,0.0562704109817062,0.1359443097042049,0.0370924554399453,0.3467586617762027,0.4494132946995356,0.0641619303138219,1.0,0.7174997659196757,0.3585258781631361,0.2516121134176645,0.844889252981036,0.021187197414275,0.449614890269174,0.0511089958872864,0.0579415382563476,0.8567579621492256,0.1057723755708944,0.0710657683974564,0.3149094914837819,0.2070614259888109,0.1211396121334214,0.2040018009770644,0.487874110573061,0.1105814506505131,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C23CC4CC(CC(C4)C2)C3)c2sc(Cl)cc2S1(=O)=O,1,3.727589238,100.00000005185656
1774,0.6024038025036462,0.9413851856695644,0.0631366416595736,0.0320217076551136,0.4890428747782526,0.0641810172885227,0.1359579524159236,0.0262860389827854,0.3449565794099244,0.4583014298508364,0.0145387629168595,1.0,0.7981135045715284,0.3574201018023932,0.2795032343836811,0.8461019477565445,0.0249454002656345,0.5326552587869424,0.0633034607855461,0.0,0.8553398484573587,0.0220454353243059,0.0673539836669235,0.1503305423350522,0.0377642063739026,0.0112819549522427,0.1745610744548892,0.4878236837961591,0.1596946411317862,Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O,3,1.383,14795.064979065228
1775,0.9985713379643056,0.9786978099576584,0.0135157069617371,0.031517296894164,0.5276661952329196,0.2151002944242266,0.1359108990336707,0.0560492623168507,0.3454550743953263,0.5902772021476755,0.0693938025874741,1.0,0.5351123041827937,0.361101389793207,0.3418609440814951,0.8465689220101914,0.056765218116278,0.588982735634464,0.0152727142113108,0.0,0.9984994304911392,0.0,0.1194301596344903,,,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,2,2.485961077,1640.000001254632
1776,0.5752084316586428,0.9423328319041115,0.0394307092381084,0.0312167002455603,0.492416301009338,0.0453228064925242,0.1359128004806159,0.0362202861747339,0.3468076872179239,0.4398897265835865,0.0073150520623366,1.0,0.7214903942679681,0.3570618228742171,0.2664588514520551,0.846397153456384,0.0215288199674401,0.5302439773111265,0.0387852229665415,0.0822802870857886,0.8557269868698529,0.031132085472433,0.0513785052046429,0.1551914119755363,0.0962106536458378,0.0189045925649498,0.1745499603839128,0.4879309047575665,0.1677371154549015,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,1,3.1860000000000004,215.9190232572423
1777,0.5732444085565855,0.7099699431053086,0.0103010748431283,0.3396340529193908,0.238286411496581,0.0,0.0094145604241091,0.006678571760182,0.3524582518222575,0.2376506915202239,0.0205244918101572,1.0,0.4544039847809648,0.3585964140223658,0.0948263284200893,0.956664386073736,0.0,0.6141888906899526,0.0093460965140712,0.0286317194552897,0.5749458081815464,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0174246499382444,0.5357766878864768,0.1757265965606763,CC(C)=CCN,1,2.532244644,249.99999978504354
1778,0.5815973071341547,0.7298008496187388,0.0282270037015776,0.2987442327988043,0.4440547744245524,0.012180793724421,0.0660259545100292,0.0287713341972254,0.3472913908535992,0.5177273402501912,0.0199652727488814,1.0,0.7062456127064249,0.3583545087446634,0.2027715703747531,0.955608490106028,0.0048868076169572,0.501952194075802,0.0256101722311021,0.115204977166927,0.9952008599247152,0.0125062767852494,0.0438838561931765,0.0984525852254535,0.011514283189158,0.0046831970833925,0.2040017855619888,0.4852882713711041,0.2799424132554761,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC,2,2.235239783,1575.0000008461168
1779,0.9965251046495188,0.9361567586282784,0.0142599813931392,0.1188445116778738,0.5932300081956831,0.056168752374829,0.1356459593966639,0.0689941202654596,0.3490800316408887,0.4652747737817395,0.1191393202341765,1.0,0.61007564713268,0.3572453933202574,0.1758024913275098,0.849249136795038,0.0116527067245972,0.411881409941261,0.0220254664966505,0.2427129536535346,0.9966201312672608,0.0445434035933519,0.0588068090063427,0.2753338923446874,0.0532697631171719,0.0296156424732595,0.1745017096628311,0.4131879116490505,0.1030596066159513,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,4.493409618,19.000000002519158
1780,0.4422110929425702,0.9378562677264786,0.0140659949721886,0.0244093053184414,0.3519712866650729,0.0336788742236962,0.1391445986154288,0.0323917621474199,0.3513587370615222,0.4578217618127675,9.134120781371808e-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,0,4.0339542360000005,19.999999987904122
1781,0.6090211838414328,0.7395653241464513,0.0353649122112472,0.118453128362391,0.4541354161933836,0.0235625903194555,0.1356451652236043,0.0374293154763641,0.3544989168852242,0.3547805419260971,0.0363064265340299,1.0,0.7187008996554253,0.3591566630061395,0.2093501293286582,0.8493948299703252,0.0,0.3683203633007554,0.0411738294930047,0.0840887248973145,0.8551874561674562,0.0188507852378826,0.0526966802796796,0.081686865226884,0.0088235038151023,0.0157305330970243,0.1745016981113242,0.4880047686084325,0.3317973282084318,Cn1nnnc1SCCC/C(O)=N/Cc1ccco1,2,2.750263022,500.00000051568253
1782,0.5736005225788323,0.9349747107584244,0.0237336447673152,0.2695861608196446,0.4889808781633841,0.047792594482617,0.0107060546187891,0.0498171116252876,0.3532098296562196,0.3816920359797982,0.0758770561877246,1.0,0.5431785009485077,0.3574501624111991,0.1463001756854939,0.9509628035633318,0.0060587090966886,0.3840515843723097,0.0215333776333039,0.0817666756284549,0.8539219983785826,0.0167050473711174,0.0325248452662765,0.1568327095384527,0.0274887336643547,0.018871444856078,0.034779224845897,0.4881878785715291,0.0527016704663131,CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,2,2.473155434,1087.9999992755581
1783,0.3445558061065419,0.711622385820905,0.0,0.298136003156868,0.2987411711330998,0.0,0.0660271760595395,6.257541731269304e-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)cc1,2,1.748661739,2258.00000099143
1784,0.4539157669460703,0.935338110909235,0.00730814149132,0.2703625924254524,0.3343196884589607,0.0241847378744765,0.0069033352094026,0.0113866123664087,0.3524182482821885,0.2608346689521426,0.0779204664341822,1.0,0.4668856631917988,0.3610822737730772,0.0918327985214246,0.9686757515657352,0.0,0.5561752571695832,0.0066306280418814,0.0,0.8674304274668461,0.0,0.0127118097036196,,,0.0,0.0356010551882135,0.4829891955914359,0.0,CC(C)(C)OOC(C)(C)C,3,1.164993053,10000.999993499217
1785,0.5884678529511873,0.761268433151691,0.024751083750668,0.1184591439785012,0.5001340769362963,0.0118621935246749,0.1356452402409611,0.0536048316220932,0.3491091189993579,0.3706053994130752,0.0173574671168681,1.0,0.7033684257419033,0.3571751273733701,0.2357413003299581,0.8493960110112332,0.0,0.4812243332856792,0.0315439737073687,0.1001106060326903,0.8556432800640839,0.0625181950153441,0.0528676736942133,0.1883203905014039,0.066241818685384,0.0506506569325866,0.2040017900002591,0.4880205531805742,0.2697510429082264,CN(C)CC(=O)N/N=C/c1c(-c2ccc(Cl)cc2)nc2n1CCS2,2,2.658,799.7440633497057
1786,0.5890391770862109,0.7078018169771633,0.0198262040024545,0.2700931550407743,0.2393144360165433,0.0,0.1358643986369073,0.0123550475592772,0.348939431101894,0.3159823235965741,9.134120781371808e-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,0,3.845784097,14.99999999104515
1787,0.5741707823936129,0.7742260913264575,0.0439201092658207,0.2695991473993326,0.5740298801414874,0.0938987030571421,0.0115897805121214,0.0588809509503098,0.3490877042770007,0.4634309600766717,0.0581377397694748,1.0,0.6059339492921965,0.3569177137957925,0.1944861812095266,0.9483682255545696,0.0179807996880449,0.38070669313478,0.0398484222625311,0.0529704682847307,0.8567119529438875,0.0925110854019644,0.0658637054956278,0.274897352661937,0.4309098945585007,0.0339945093992587,0.0348610023088438,0.4879051406887358,0.0690193767301818,CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O,3,1.699402303,10001.000003707839
1788,0.4413985534208744,0.7070266854018596,0.0067578534808685,0.3751830410977406,0.238286411496581,0.0118621935246749,0.0088458592198189,0.0059087712177403,0.3473468038228253,0.3096981687342262,0.0205244918101572,1.0,0.4924846045054522,0.359125197148869,0.1426021339562097,0.9591182357221492,0.0,0.5255178468111843,0.0061313553995079,0.0,0.8556380090350403,0.0,0.0055613723276655,0.0182557251738753,,0.0,0.0348050375947249,0.4880212247245076,0.0,CC=CC(C)=O,2,1.41973896,3199.9999998354547
1789,0.4423137543665163,0.7362627123353563,0.0215245749124091,0.2777198296990005,0.4467212768751571,0.0363584774466237,0.0112511972466861,0.0171051647851753,0.3472597308430765,0.4034087499420011,0.0569382194592989,1.0,0.5163339811206057,0.357022761717713,0.1900615128184775,0.9489473115502364,0.0117990747112911,0.520829966325963,0.0195291032847829,0.0539789362881981,0.8558233512296114,0.0209656213887604,0.0170999150108589,0.2067961296693549,0.066672298307823,0.0308228741382305,0.0348430908883989,0.4879126586488609,0.0,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,1,3.230106989,145.0000000405988
1790,0.4425979669443474,0.7087101459461792,0.0208238484530572,0.3423295253676619,0.3665534693680611,0.0471633897729119,0.0085815172055694,0.0254887345313112,0.3488614873612083,0.4332654008562733,0.0205244918101572,1.0,0.5686047385017109,0.3593532986793691,0.1668918168108579,0.9601411001063954,0.0118500928581839,0.4127371216855672,0.0188933388408972,0.053162224019951,0.8568331551226881,0.0,0.0242784668276662,0.0488333568813725,0.0048356959214902,0.0,0.0348576956494242,0.4878635213825568,0.0,CCOC(=O)/C=C\C(=O)OCC,2,1.731,3198.767710776885
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1794,0.5751578551757823,0.7288375735103152,0.0051901264870642,0.275381791130793,0.4896962063503366,0.0230189902985977,0.0109823702569633,0.0067413735579888,0.3524355918177275,0.4491046859046952,0.0770866991866365,1.0,0.4715484524793247,0.3572480445307566,0.1565955481641999,0.9500485434466688,0.0,0.5085191453403778,0.0047089671521703,0.0530777646239325,0.8533594708323529,0.0115247779118753,0.0141972389549735,0.1815879406096622,0.0190096627068851,0.0139625960406593,0.0347526035475563,0.4882402973231774,0.0603245036038425,CCCCC(CC)COC(C[n+]1ccccc1)c1ccccc1,1,3.096878048,249.99999986060868
1795,0.5758181695048845,0.75393568619238,0.1103743146143035,0.262475483782088,0.7152229474564202,0.1431182191686981,0.0092795150065263,0.229316854470891,0.3488810150064334,0.415872334596522,0.3287795383545295,1.0,0.5727332032914096,0.3591009225599679,0.1358231793987536,0.9591136196259978,0.154644662925534,0.4992959133270989,0.1001418796357823,0.2158229705647044,0.857459466788066,0.0,0.145948678363544,0.3930575449005064,0.0,0.0,0.0349102356143034,0.4879708525537646,0.1674571356514322,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,2,2.91,1479.5642831859468
1796,0.5754619070136349,0.7647704936183894,0.0167105445475959,0.2949667664909519,0.5589032955465469,0.0,0.0660685092533301,0.01582522396623,0.3528718928373539,0.3784966352872357,0.0294397524574623,1.0,0.5773349822762212,0.3573197608572226,0.2703686800539729,0.9506963882169078,0.0,0.464359064390228,0.015161365636393,0.1201390541191457,0.7186739199747932,0.0602336867468977,0.0400666666572915,0.4521066848714927,0.1913477315872872,0.0253931220353811,0.2040105879311866,0.5352828522529016,0.1617135925186844,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,3,1.750955389,8400.000004721402
1797,0.6024212709399059,0.9409888920966164,0.0391060789010075,0.0309077010341299,0.5320279753756444,0.0208265225705754,0.1359975160243175,0.0331660859571487,0.3252427351659523,0.3980131458593003,0.037222682373261,1.0,0.6851085369374403,0.3571842803722391,0.2426700174617035,0.8447488728001605,0.0097643157379881,0.4739754967339959,0.0486341840124997,0.1095118428666117,0.8550220018792013,0.0497168942600048,0.0587794148108325,0.1965612083157017,0.0806034363599982,0.0343434181410378,0.1745524971113479,0.4879903933324102,0.2175812799757688,CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1,1,3.029,399.93737301015676
1798,0.5835480903383059,0.9401802124468452,0.0683148914269878,0.2620773660216436,0.3857284076184744,0.0487231748976842,0.000283228383513,0.0259452494994658,0.3468741627618048,0.936270976816998,0.0088131358564731,1.0,0.4827784193909291,0.3667945065979411,0.3249153473718913,0.9980038889010836,0.0254141355142923,0.5724192003784052,0.061981645444586,0.0,0.9956715631936848,0.0,0.0714948016310695,,,0.0,0.0350165212771768,0.4852327077474886,0.3831491293071873,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],1,3.1556041880000003,137.0000000637001
1799,0.4399115593766707,0.71099633149396,0.00365407074566,0.3142834044470247,0.3805377393215587,0.011719501361781,0.0098124194993696,0.0134201716986649,0.3524033359189278,0.2667987631096404,0.0599066018296624,1.0,0.4275137932016021,0.358375514082404,0.1139025092694431,0.9555646496888932,0.0,0.4970274597274327,0.0033153140209407,0.0289035036829259,0.8532393603350461,0.0,0.0063904528002755,0.0612019171418466,0.0036267719411177,0.0,0.0347525519708451,0.4882404178914467,0.0,CCOCC=C(C)CCC=C(C)C,3,1.3857420809999998,7500.000001534975
1800,0.5959013903749193,0.7500399915456318,0.0617114353015696,0.2605164526320216,0.5131800951570107,0.0824645860211489,0.0063010711220106,0.0582806177712078,0.3468281798777941,0.4769289375285904,0.0669516728516835,1.0,0.7001178945107129,0.3616305274644447,0.2129584712334126,0.9713258957732316,0.0532985971067881,0.4134081485922127,0.0559903737361038,0.0908690051036606,0.8574618801619804,0.0484519159201206,0.0763526676601909,0.0656383383449039,0.1492546136497052,0.0225995512658719,0.0348965310167627,0.487863118431856,0.1507926195911805,CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O,3,1.569683861,10001.00000602207
1801,0.4429618794053205,0.709891985936868,0.0312357726795858,0.2831931041408745,0.6642280207183237,0.0707450846593678,0.0087055974104455,0.0376934242552464,0.348870473345598,0.4088073623567433,0.4945230254254706,1.0,0.4330582635370729,0.3608992522540342,0.1070385529267163,0.9679071554138906,0.0060587090966886,0.4140021200841541,0.0283400082613458,0.0842686046560849,0.8571755323584367,0.0,0.0376550029595222,0.2649653581646388,0.0233258526649072,0.0,0.0348772855960735,0.4878630223327069,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,3,1.950078407,10001.000008854906
1802,0.5769655215093088,0.7043270295955432,0.0094182386824758,0.2700093249785742,0.2393144360165433,0.0,0.0660761720693069,0.01144220062262,0.3253489624129285,0.3394239228218088,0.0080257011527572,1.0,0.7369138499073417,0.3622900377574999,0.3251586325193358,0.9749756631977172,0.0053372199503231,0.5089300934657253,0.0085451051525655,0.0,0.723042426486575,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105844975989,0.5348788554195719,0.1753080129333099,N#CC(Cl)CCl,0,3.75089392,22.000000019357266
1803,0.5886687862622326,0.7447403906408298,0.0196916011797541,0.28789815109459,0.4162435215102716,0.0237243870493498,0.0106855832795361,0.0181624975932873,0.3418351485896728,0.4005906032884969,0.0103079165089854,1.0,0.6363265782434829,0.3574514837483691,0.2431888721327089,0.9510930633944926,0.0058740282821991,0.5368365037407146,0.0178660584400423,0.0,0.8556814378223477,0.0431742012384725,0.0257628170400148,0.098904941635546,0.0479013483916122,0.0225987318937885,0.0348148112799226,0.4879713573272189,0.177053063064771,CC1=NN(c2ccccc2)C(=O)C1C=O,2,2.45089605,716.0000000806269
1804,0.5742048454640567,0.7042511810401878,0.0218848354084601,0.3099328352929594,0.3331048155923832,0.0,0.0051605612986446,0.0386041924102546,0.3524254269887916,0.2150618471158816,0.0190403006249754,1.0,0.4805789654982734,0.3626286866330059,0.0785299394314273,0.9766117422226038,0.0,0.535730056104611,0.0198559652305094,0.0,0.7118161181287401,0.0,0.0182190515988458,,,0.0,0.0175140707408462,0.5355455777926411,0.3429398162140198,CN(CCCN)CCCN,2,2.02,1387.1267311961356
1805,0.4413918833837229,0.5239185216177626,0.0067578534808685,0.3033798556424277,0.3315946112636264,0.0118621935246749,0.0087571673291477,0.0064171610508044,0.3417747851343017,0.3385770401378045,0.0576803150518898,1.0,0.4448694091230672,0.3592431181267345,0.120525499581774,0.9597374949028964,0.0,0.539577105706659,0.0061313553995079,0.0,0.8546100917545809,0.0,0.0056693997599707,,,0.0,0.0348049503772099,0.4880212619735075,0.0,CCCCCCC=CC=O,3,1.447771691,5001.0000028645445
1806,0.4423656323688401,0.7518272563311978,0.0251786456580692,0.2289930976913083,0.5677049435626392,0.0480779788084048,0.2091796495399331,0.0171051647851753,0.3489166934920712,0.424222177054258,0.0273051373346444,1.0,0.5409485232136227,0.356629262425939,0.2724376626771145,0.9469290108746604,0.0237318120901789,0.4455352211629426,0.0228444173057236,0.045456462793207,0.8566758049848939,0.0505226870804548,0.0305537431240354,0.5613922084875443,0.2324732704816692,0.0283256081860868,0.5908965451682892,0.4879104546486128,0.0,O=C1Oc2ccccc2C(=O)C1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,0,5.951299642,0.5900000001994322
1807,0.595630472928989,0.7154088233699297,0.0113541439854312,0.3575767695693992,0.2761059578687784,0.0,0.0085486229577187,0.0103709377474063,0.3545161663876145,0.3049879622454293,0.0205244918101572,1.0,0.5453926297511543,0.3593486031573364,0.1580780220652434,0.9605962671083766,0.0,0.5607863588026611,0.0103015391246565,0.0249095518360074,0.716701042828026,0.0103605389184842,0.0129738524974643,0.0258174941318504,0.0072535438822354,0.0140495912501776,0.0187708671660342,0.5276570786855488,0.3488695467198354,Cc1cc(C)[nH]n1,2,1.722085827,1822.9999991381658
1808,0.5747657871570662,0.7632042039896062,0.0142916526455393,0.2632406061531865,0.4511018954171435,0.0118621935246749,0.0103656810250728,0.036256624852736,0.3491446423289869,0.3440425201056186,0.0489479309358998,1.0,0.5276914869950755,0.3579265896604123,0.158943953885229,0.953308296227709,0.0,0.5287049614786621,0.0129667211436576,0.1286789733595822,0.8556440137186686,0.0652570658708284,0.0198393824820113,0.1644099242133126,0.1556799309865423,0.0377058661679852,0.0348050618068473,0.4880210579429841,0.1448506927223839,CCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2,1,3.049136937,220.00000020136483
1809,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)ON=C1[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2,0,3.98529711,24.999999977859133
1810,0.5740527309667247,0.9363757002106816,0.0080405392030721,0.1171717227897128,0.4464106594959721,0.0118621935246749,0.1356454548800958,0.0235440542921725,0.349145517708804,0.3629577082787038,0.05595257466383,1.0,0.5524368317508852,0.3571999734311415,0.1773903657392424,0.8493399946217005,0.0,0.5089746557494942,0.0163826080709757,0.0780305090196669,0.8556499232502006,0.0096665144093944,0.0197374026388932,0.077814281280868,0.0048356959214902,0.0241884628491329,0.1745016988804922,0.4880208231646398,0.0760222421669269,CC(C)(SC(=O)N1CCCCC1)c1ccccc1,2,2.444734527,945.999999834669
1811,0.5749346754137254,0.9361520619393294,0.015305132722342,0.2657562443290692,0.5033289134234854,0.0235816948864559,0.0114687463196228,0.0195662915644066,0.349005169069457,0.4252099485604195,0.0584224106444807,1.0,0.5090860638525141,0.3569690729814024,0.1843312160000488,0.9486901245331312,0.0,0.4099379713726642,0.0138862448591081,0.027187367914746,0.8565225127719563,0.0182532148832433,0.0187380602159451,0.2158113315868457,0.0569221389842623,0.012091962873991,0.03484067643511,0.4879502387618201,0.0509513267231631,COC(=O)c1ccccc1/N=C/C(C)Cc1ccc(C(C)(C)C)cc1,2,2.051,3000.7247683569676
1812,0.4422725384051529,0.9354228653274838,0.0104119242265286,0.2614758139547608,0.3959788544765161,0.0235816948864559,0.0076727394061925,0.0117588753081838,0.3472812810090351,0.3917631357925654,0.0973369732576649,1.0,0.4549299252087643,0.3604148507338995,0.1050752565993122,0.965491338474839,0.0,0.4120601655216361,0.0094466694204486,0.0302896683678868,0.8566081187804057,0.0,0.0120419735000085,0.0406706497816535,0.0029014175528941,0.0,0.0348393212890096,0.4879543434848261,0.0,CCC(C)CCC(C)(CC)OC(C)=O,3,1.426667384,7500.000002144821
1813,0.5961740799999589,0.7634386770851279,0.0235634117856647,0.3353811278681265,0.4922042902225755,0.0244962839219488,0.0110749330544925,0.0206616962840889,0.3491353466362034,0.4056895096218356,0.0103079165089854,1.0,0.5998845834671794,0.3572498473821595,0.2349404764267005,0.9499978610025158,0.0058633814946676,0.4285542862680712,0.0213789263842244,0.0822802870857886,0.8556574618936732,0.0526656575167341,0.033148796549354,0.1982580853111034,0.0752348684251875,0.0315451182531024,0.0348064473409364,0.4880122036228302,0.174725244410986,Cc1c/c(=N\C(=O)c2ccccc2O)n(-c2ccccc2)n1C,2,2.385,1266.594087871218
1814,0.5736910790891085,0.7072165524308075,0.004762564579663,0.2725484808575029,0.3392141055306537,0.0,0.0077787484063926,0.0132945681030514,0.3526118024924903,0.2173204928939387,0.0665955756991949,1.0,0.4251774624717829,0.3608221713618049,0.0948027826510588,0.9675687640542336,0.0,0.6488431907221901,0.0043210430847147,0.0264315859727644,0.5703408944453011,0.0051802694592421,0.0061301433507454,0.0683662632514844,0.0072535438822354,0.0222143542724669,0.0174681010525738,0.5356695368652107,0.1153885657913941,CNC(C)CC1CCCC1,1,2.922126348,169.0000001521001
1815,0.5769653528716259,0.7070429277457129,0.0094182386824758,0.3748868987102904,0.204328640270571,0.0,0.0091381700021005,6.257541731269304e-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,1,2.693125357,135.9999999276958
1816,0.4402168515887887,0.7084044664525362,0.00730814149132,0.0951857430656772,0.3333441813002484,0.023439002723562,0.139093202836455,0.0232976815064387,0.3488253805327072,0.360147036781742,9.134120781371808e-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,1,2.950928455,239.99999979586073
1817,0.4413984619858353,0.706956489905376,0.0067578534808685,0.3159072787409371,0.238286411496581,0.0118621935246749,0.006443375819982,0.0059087712177403,0.3473440797742158,0.2862553386828518,0.0394734512273189,1.0,0.4669148854654289,0.3614104946710332,0.1070075998095087,0.9700971621013362,0.0,0.5190595970147793,0.0061313553995079,0.0280895348853616,0.8556364045773759,0.0,0.0055613723276655,0.0182557251738753,,0.0,0.0348050366895487,0.4880212255393422,0.0,CCCC(C)=O,2,1.592751935,2200.0000009147006
1818,0.4422941177747646,0.745175531794957,0.0153724341336922,0.2558195233383311,0.3958099740768455,0.0353011962482369,0.0086302369440227,0.0251164715895361,0.349161439224888,0.3950441307527301,0.0472707405306669,1.0,0.5355225720483052,0.3604416790938675,0.1691758605180305,0.9655783172026248,0.0,0.410123237578805,0.0139473069808372,0.0258894014028364,0.8565363079493923,0.1438786291772333,0.0189367264191818,0.1035684390217323,0.1206974001869901,0.1624752446444823,0.0348412887863249,0.4879397304159686,0.0,CCOC(=O)C1CC2CC1C1OC21,2,1.582986706,4760.000002437948
1819,0.5740460668812137,0.7768401093871775,0.0158989687048437,0.2791719110181508,0.5375353736109959,0.0468780054471241,0.0133781922252469,0.0464881756104791,0.352443944543699,0.409744602644299,0.0470873972207573,1.0,0.5482753365513883,0.3551728639314847,0.2018502992017507,0.9398810465160216,0.0,0.3761250273187262,0.0144250282861299,0.0786267279707975,0.8541420719073961,0.0646709453725062,0.0329051363559374,0.3772262560660279,0.2932609500141778,0.0475938148392474,0.0347871726738672,0.488169328698477,0.048714858726373,COc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3,1,3.782012617,65.00000003627572
1820,0.5911842142517802,0.7283028704336874,0.0180367782418496,0.359262518951374,0.3394917832241123,0.0,0.0092892928478383,0.0122251909210385,0.3418154452942153,0.3297546776306208,9.134120781371808e-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)c1ccncc1,1,2.8361404830000003,200.00000000568087
1821,0.4422940232375809,0.707829681630261,0.0140659949721886,0.2995052025112632,0.4382178416363911,0.0353011962482369,0.0070390744014739,0.0261332512556642,0.3491616123086425,0.3896941235694431,0.1043106180022033,1.0,0.4754100944185129,0.3610748544472038,0.1178407188976349,0.9687411893761132,0.0,0.410244992418204,0.0127619834413893,0.0858965422512135,0.8565327521044194,0.0,0.019100130942746,0.0456504191391738,,0.0,0.0348412849487343,0.4879395576312066,0.0,O=C1CCCCCCCCCOCCCCCO1,3,1.5338330430000002,7500.00000656935
1822,0.5754872981078634,0.7638457485040407,0.010206061085928,0.1190619272530857,0.3772932041574739,0.0,0.1356417045194574,0.0089048676976804,0.3543529591954777,0.4001660455906977,9.134120781371808e-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,2,2.169815889,1620.0000007452695
1823,0.5737592845564345,0.7120944662791997,0.0253647142659197,0.3215407311608043,0.3561902767146697,0.0,0.0106924233614091,0.0132945681030514,0.3526669438017055,0.3166482461600835,9.134120781371808e-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)cc1,1,2.900835529,189.99999988679744
1824,0.5737015307825819,0.7325578827221783,0.0151744888061917,0.2883411669661523,0.4349461682648705,0.0235816948864559,0.0113000179996064,0.0133465268276579,0.3489876786636333,0.4636221562898749,0.0584224106444807,1.0,0.5320154776432555,0.3569666357648982,0.1549793582197415,0.9486484498635204,0.006048062309157,0.4619067009436804,0.0137677125051633,0.0308318529378149,0.8566158248080387,0.0111366982474116,0.0185652643027631,0.1150800755842867,0.0825194830327841,0.0052359735152472,0.0348394367265377,0.4879539544961617,0.0680164712728203,CNC(=O)Oc1cc(C(C)C)cc(C(C)C)c1,1,3.070641763,199.99999986140705
1825,0.5747150198365911,0.7611558726691142,0.0358874878758486,0.3179958699836016,0.3881310727485139,0.0497644647164967,0.0102160883629309,0.0266214226147638,0.3473190123451078,0.4387255236152174,0.0200569444038362,1.0,0.6656165441227379,0.3578534468215802,0.2165693796044419,0.9530756836481254,0.0124829422817768,0.5389990291648149,0.0325604784396831,0.0514484341479737,0.8556593975301102,0.0160413042753415,0.0295647290025032,0.0588194002055743,0.088255949006193,0.0035123978125444,0.0348419198332715,0.4879321373024695,0.0957227071128022,Cc1ncc(CO)c(C(=O)O)c1O,3,1.387776485,7499.9999959942315
1826,0.5742286551303273,0.7033420263260504,0.0012826857222035,0.3387009652532671,0.204328640270571,0.0,0.0039121168605302,0.0258805895575799,0.3521601520351289,0.1810069100562439,0.0103079165089854,1.0,0.4370840302300963,0.363699568139772,0.0652144391419954,0.9817813999002696,0.0,0.5301227225801632,0.001163772202367,0.0,0.7117714486121486,0.0,0.0063987647272389,,,0.0,0.0175200390655647,0.5355401341130446,0.2408897288259598,CCN(C)C,2,2.088174687,596.9999999728461
1827,0.4413991843958889,0.7455989499548262,0.0067578534808685,0.2967468023814358,0.3401581854073326,0.0118621935246749,0.066027232191746,0.0059087712177403,0.3473626057639627,0.3394162504117126,0.0103079165089854,1.0,0.5922119302685604,0.3572314129606089,0.2648013964693742,0.9497910504093172,0.0,0.5271415295344228,0.0061313553995079,0.024338748829441,0.8556415132394216,0.0115556796277628,0.0115046315418234,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017822462259,0.4880211937769048,0.0,CC(=O)c1ccccc1Cl,2,1.929126865,1819.9999993909316
1828,0.5766536634220814,0.7554970147551197,0.0371385023456521,0.3101618411199818,0.5203068569225624,0.0353011962482369,0.0112953376914261,0.0619021204559028,0.3491126142679598,0.4095331232578522,0.038731355634728,1.0,0.615603537249208,0.3568686688563863,0.1759369460539194,0.94830442019906,0.0,0.3763017915361809,0.0336955155259424,0.1927187175612301,0.8556836506893609,0.0329714022763946,0.0531358140649328,0.1874618926629219,0.0956728887406726,0.0072551777243946,0.0348096987326828,0.4880024061754275,0.2414251164504905,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.5810145280000003,980.0000010912479
1829,0.5748398126490442,0.7337150939891599,0.002565371444407,0.2852112310559516,0.3357135868345908,0.0,0.0059278025667245,0.0446995013400025,0.3524232207926338,0.2294515850497173,0.0383550131047673,1.0,0.4516183269953444,0.3618779478638251,0.0790390110326216,0.9727801313078378,0.0,0.5282531380217911,0.0023275444047341,0.0,0.7128685708984601,0.0,0.0132230182360932,0.0182557251738753,,0.0,0.0175736631692706,0.535481944821213,0.2488987650689641,CCCC(N(C)C)N(C)C,2,2.293,734.7709012045309
1830,0.5741370590810473,0.9379570586798311,0.0116946099487321,0.2565135215812149,0.4577324397094657,0.0235816948864559,0.011091329523955,0.0380852792815151,0.3491514492886857,0.4020467952766914,0.0467216441581272,1.0,0.5236167422284076,0.357159256422844,0.160527153515585,0.9496125895142026,0.0053748415262029,0.4107226495150567,0.0106104416228156,0.0,0.8565244750488455,0.0089724899003046,0.0193287681163259,0.1089205968394194,0.0072535438822354,0.0069812980203296,0.0348393116319648,0.4879541900193416,0.0696166616960946,CCOC(=O)C1(c2ccccc2)CCCN(C)CC1,2,2.653819436,580.0000002441684
1831,0.574584769673385,0.9377208932258118,0.0233813020843642,0.2432539861725086,0.5017977053773878,0.0590267804788949,0.0110076959366088,0.0669364164157317,0.3491285086599561,0.4113282188078346,0.082840578243527,1.0,0.5554596350807348,0.3572155336277921,0.1720537622033494,0.9498888782642102,0.0058740282821991,0.4135831371481905,0.0212136994666043,0.0561790697707233,0.8565670959004682,0.1862842022452843,0.0328393696852628,0.2317738741967887,0.1401111639669332,0.1589615326860063,0.0348432871127145,0.4879313030749346,0.060038217223709,CC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,2.169504627,2250.0000002583643
1832,0.5742298214340027,0.7122592200090814,0.0153486806943922,0.2981357384169563,0.4324982534731403,0.0353011962482369,0.0660273132770763,0.0452724672552553,0.349104129540793,0.4560147098128903,9.134120781371808e-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)cc1,2,2.47412696,864.9999995174608
1833,0.4423386052048308,0.9580170821091188,0.0295334428630812,0.2377400165651247,0.5170590519305538,0.0489925678438977,0.010922663619868,0.0279292954108352,0.3472381421901176,0.3946638380104719,0.1045851661884732,1.0,0.5003085180322869,0.3574907294389883,0.1679868016736023,0.9512091793012084,0.0114845687697843,0.5263707353538545,0.02679549577055,0.0561790697707233,0.855823670926045,0.0981170403273069,0.0230644988544599,0.2566482605484508,0.0601244384156516,0.0783879313391517,0.0348452601518517,0.4879099271170223,0.0,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O,2,2.741549151,650.0000004159293
1834,0.5760725702115794,0.7291578328538839,0.0237217680476652,0.1184431571128615,0.3993994833628368,0.0355504021401366,0.1356451966040506,0.0371098249748406,0.3490251942898467,0.4818548290549562,0.0287893285198262,1.0,0.7034897919970383,0.361806930568234,0.1731002885716553,0.8493788703367352,0.006048062309157,0.5039413984665382,0.0306100824338643,0.0559991900119529,0.8568556115905477,0.0103605389184842,0.0386003180802079,0.0413969558035082,0.0190096627068851,0.0157079205457417,0.1745016958053779,0.4876695451591473,0.1725443801155695,CCC1OCCS/C1=N\OC(=O)NC,0,4.06,19.01121904884335
1835,0.5747665209641719,0.9349707934160894,0.008008867950672,0.2631870032131899,0.2693948746824149,0.0237255842306579,0.0036005960650781,0.0444244694088284,0.3524437865333862,0.37549016193993,9.134120781371808e-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,2,1.353583466,4614.999998940734
1836,0.5742299847468348,0.9365908258154771,0.0197034778994041,0.2518693339771864,0.4747219886832585,0.0362157852837298,0.0110391494186652,0.0494177997402391,0.3491213608636205,0.4084745755281498,0.0549864808677962,1.0,0.5400129141848811,0.3572037625616611,0.1590658463232071,0.9498300475567564,0.0114335506228915,0.4127244292301268,0.0178768341085828,0.0286317194552897,0.8565211329754675,0.0188507852378826,0.0250076249587208,0.1482607961121859,0.0345428495674741,0.0348565215015128,0.0348409350708749,0.487941877657155,0.059147671615325,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,2,1.862416143,3999.9999958402586
1837,0.9965229685982256,0.9361513293850025,0.0113541439854312,0.2288536286206973,0.41645424172224,0.032587057488373,0.2091795183772308,0.0101390340728975,0.3530980829281162,0.5009362417800256,0.009205005846731,1.0,0.8561951913205198,0.3573609853675381,0.3870690685327759,0.9502806052014682,0.0119117249191058,0.572001812610655,0.0103015391246565,0.0415398620641922,0.9966163911037916,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426705147,0.4131886571373202,0.1709511200158377,FC(F)(F)c1nc2c(Br)cc(Cl)cc2[nH]1,0,4.61999715,7.184000004785577
1838,0.5747727245670753,0.7627448970065233,0.0289079356281794,0.2519056772842494,0.553900337059093,0.058740198971799,0.0117401014143795,0.0699015029698188,0.3490163542547796,0.403953691636586,0.0656604808865529,1.0,0.5682886676249158,0.3566232527804318,0.1742484071607415,0.9470056393926516,0.0,0.3752695653416462,0.0262279772274204,0.2164166619989834,0.8565736760682278,0.0848900496824345,0.0459818356732905,0.3658067805443425,0.2801321114800383,0.0480906988419021,0.0348481745553544,0.4879173924247325,0.08635362330679,CCOC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C(C(=O)OC)C1OC,1,3.374126627,186.99999981975645
1839,0.5741374739139122,0.9388813719009006,0.0197034778994041,0.1140044660156169,0.4924065139613768,0.0362157852837298,0.1358736239107802,0.0427390015995629,0.3491389987219346,0.4441194536165063,0.0363120696369043,1.0,0.6036786589314267,0.357190694942237,0.2092098714544443,0.8450319574086148,0.0114845687697843,0.4173901517055461,0.0280203300946462,0.0529704682847307,0.8565546428813688,0.0306630375140423,0.0322727978877774,0.1789679415653208,0.0345428495674741,0.0338563526895898,0.1745125526955591,0.4879404485798025,0.0572956100143121,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1,0,4.219370994,19.999999982968777
1840,0.4394250369370456,0.9377184124687054,0.008008867950672,0.2435483410129713,0.5268360814171282,0.0126340903972739,0.0111003735287827,0.0113950958760366,0.3490994328970589,0.2867088940260208,0.1541838515091502,1.0,0.4093706144054425,0.3573509415563982,0.1303950710373839,0.9505552314331226,0.0,0.5909380707143651,0.0072663924857671,0.0,0.711303441878781,0.0706185412242019,0.0058568588084262,0.3361863375759045,0.0924040652758439,0.0727186811885238,0.0347353771778357,0.4883121311606385,0.0,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CCCC(C)C,0,3.962,41.982034253434136
1841,0.9965965591389792,0.9361512470695604,0.0113541439854312,0.2758487611954029,0.4162647643527839,0.0434494099844974,0.066027239481526,0.0101390340728975,0.3531227048010586,0.5009531037850515,0.009205005846731,1.0,0.7859416198997943,0.3573533567920576,0.3522878469190676,0.950616602307491,0.0176858145172782,0.5717012879693999,0.0103015391246565,0.0265388823119662,0.9966643135004668,0.0464824107998805,0.0422186645170519,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.2040017847834785,0.4131277195888355,0.1710534352380516,Fc1cc2[nH]c(C(F)(F)F)nc2cc1Cl,0,4.440049612,8.661000007229516
1842,0.595632965317664,0.9378582834515116,0.0248223440685682,0.0157234366250407,0.4440460155471915,0.0458234632997346,0.1437066930156078,0.0452900979499791,0.3513585791240916,0.3945873203153581,0.0085801761209257,0.8977573831558088,0.8160518319506119,0.3639116354137218,0.2196409407192009,0.8234995772438135,0.0056513233957859,0.4114801029252898,0.0568021407661499,0.0933109114963534,0.8539143420295422,0.0155408083777263,0.065225552881469,0.0290392185268768,0.0072535438822354,0.014866135620741,0.174916600728666,0.4881643083592059,0.1413137702198389,COCCOc1nnc(CSP(=S)(OC)OC)s1,1,2.968,355.6565713268021
1843,0.6024021234911074,0.7358107177081867,0.0280646885330271,0.2900086730050393,0.4333320364435296,0.0237243870493498,0.0660273015245864,0.0251122435219955,0.3472814446262173,0.4140423555968133,0.0192231771562905,1.0,0.7128944958912459,0.3574490115505553,0.2339746175804865,0.9509306873073254,0.0118604256569319,0.5244616747799129,0.0254629047610495,0.0528046536116364,0.8558214518182294,0.0125062767852494,0.0368802200262941,0.079052929819259,0.0510179336975878,0.0060459814369954,0.2040017850856806,0.4879712936920963,0.2170299208010415,CNC(=O)C(N=Nc1cccc(Cl)c1)C(C)=O,2,1.860233592,3500.000001563454
1844,0.5737744290054947,0.9414562644102464,0.0660899859458817,0.0320144099853518,0.6077310500481019,0.0879054043378725,0.1359584369126472,0.0379784305836407,0.3449566987188339,0.4579113865437845,0.07583821472389,1.0,0.6545239098267872,0.3565856194755694,0.2489596289280788,0.8461006879481588,0.0315669451262282,0.5314908917911435,0.0659830103626012,0.0984393644576202,0.856118799957676,0.0694363088988007,0.0736922039775298,0.3857061261072344,0.5265068672033025,0.0218352923459229,0.1745610948195387,0.4878236837961851,0.0593140432344789,Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O,2,2.277545587,3349.9999982715476
1845,0.4414008811273209,0.9361355368172448,0.0067578534808685,0.2185330105377315,0.2713724998723041,0.0118621935246749,0.2092171752685137,0.0091774948017279,0.3472372716914616,0.3427012552960866,0.026905310614614,1.0,0.6773267710175536,0.3612604734495067,0.262488140084378,0.9677718994023008,0.0042921966811257,0.5436158864111714,0.0061313553995079,0.0,0.8556404922055103,0.0,0.0165561853349848,,,0.0,0.5909052756807116,0.4880212589009741,0.0,CC(C)(Br)C(=O)Br,2,2.438293064,837.9999991831891
1846,0.9965235431580906,0.941075822053583,0.0328787188978404,0.0322059797519904,0.4674251529186281,0.0646775661326344,0.1359166737277017,0.0232507658556339,0.3456488462590169,0.5023342765955385,0.0164287167012539,1.0,0.9891357933034308,0.3573539369830129,0.4180171947268539,0.8461927790406866,0.052721793941279,0.5661278672478225,0.0328406458217345,0.0,0.9966178789264448,0.0493590690785718,0.0721280746713725,,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)nc12,1,3.229199085,217.99999983922413
1847,0.4394276453451911,0.7152869217517338,0.008008867950672,0.3279358045505384,0.3204995855191523,0.0126340903972739,0.0109521607541663,0.0052246875684245,0.3526833900002047,0.3306162500013522,0.0197823962175663,1.0,0.4817984274499101,0.3572307766795147,0.1798932246084694,0.9499285852589746,0.0,0.6122845785166633,0.0072663924857671,0.0,0.712183434482568,0.0125062767852494,0.0058282407308565,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.0347353847933412,0.4883122434524526,0.0,CCc1cccc(O)c1,3,0.888296822,15800.000010170897
1848,0.5756118354190274,0.9356394793984336,0.00365407074566,0.2583107684621111,0.3229717203466253,0.0234642423857228,0.0050523638030089,0.0312862770238604,0.3524658694710769,0.3700713527882944,0.029998971518738,1.0,0.5057289998335345,0.3626903305725915,0.0931636082228747,0.9767021719551168,0.0,0.5909401540740544,0.0033153140209407,0.0280895348853616,0.8535953023063956,0.0210353138722318,0.0141287510062579,,,0.0222143542724669,0.0347744749377363,0.4877358250877094,0.1575001969799631,CC[N+]1(CC)CCCO1,1,2.938556415,150.00000005965518
1849,0.5748590674751972,0.941234243499581,0.039664284724559,0.0315735228290701,0.4975086974441511,0.0326887160952503,0.1359127687669633,0.0258145997349021,0.3467979648642786,0.444571045373033,0.0468800386131569,1.0,0.6821355546956659,0.3572082607131568,0.2092758263642857,0.8464001550631924,0.0159353717681372,0.542358340094443,0.0389971444478367,0.105531890009199,0.855727415829078,0.0213495499074952,0.0513084115069393,0.1461466634425793,0.0561754422286741,0.010729178520388,0.1745499600880839,0.4879329718774088,0.2080895876863863,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,3,1.667051785,7499.999994078621
1850,0.5771493928846188,0.7545292019978747,0.0833508185039292,0.2841365887378977,0.5539144921737468,0.0608547613685726,0.0109430054704646,0.0618117521676075,0.3468396060517944,0.4273684507418082,0.0376129175121765,1.0,0.6930619677569265,0.3572445072859863,0.2247113407268977,0.9500569610638429,0.0237105185151159,0.4751079302096734,0.0756236418167776,0.1081410700519867,0.856011919791162,0.0370472378935159,0.0812580912733277,0.2373967049473485,0.1425353908629781,0.0119082571927918,0.0348627404354303,0.487863693725546,0.3008989128327096,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,1,3.402210736,179.99999987593068
1851,0.5749911740544273,0.7569088857867743,0.0344583226112947,0.2838139159987751,0.451088977775312,0.0482206709712987,0.0111489177079209,0.0401619209191721,0.3488876472206511,0.409676724844446,0.0184810815636996,1.0,0.6773267710175536,0.3570662153158407,0.2889925787760931,0.9491195514329186,0.0235871886462672,0.5372303789726827,0.0312638063253174,0.0,0.856022237155105,0.077675149686653,0.0376725684432307,0.1463438213689442,0.1292198691288912,0.0344919648517125,0.0348276438658721,0.4879706078572656,0.1465665943067116,O=C1N=C(O)CC1N1C(=O)c2ccccc2C1=O,3,1.512695067,7499.9999950293195
1852,0.5736924787928539,0.7538911363291523,0.004762564579663,0.3234311945964866,0.3765721300780331,0.0,0.0123753813933221,0.0071869615932461,0.3527266475681664,0.3345070092021022,9.134120781371808e-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,CNc1cccc2ccccc12,2,2.049,1404.4191493061373
1853,0.4423771831923049,0.9352061804546092,0.0208238484530572,0.265757527766127,0.4235652297321256,0.0471633897729119,0.0088625705545898,0.0242838692492876,0.3488756347826013,0.4662360358438018,0.0674293429467405,1.0,0.5374817807329962,0.3591426167360285,0.1596160292833697,0.9589813158032886,0.0114845687697843,0.3920043087662513,0.0188933388408972,0.0546706468953372,0.8566266581160921,0.0185316383444945,0.0249441498150573,0.0675443689400208,0.0239506741958061,0.0045344860777466,0.0348469275073839,0.4879091130576922,0.0,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,3,1.485399096,7399.9999971530315
1854,0.5742287215603985,0.7039060457951587,0.0012826857222035,0.2843359563088976,0.2919750110318114,0.0,0.0069077157018719,0.0258805895575799,0.3524190487012365,0.2005478014040497,0.029998971518738,1.0,0.4202034878762539,0.3609901066515941,0.0758542344630526,0.9683745651992716,0.0,0.5306873373778694,0.001163772202367,0.0,0.7117717698279729,0.0,0.006556602027629,0.0182557251738753,,0.0,0.0175200344166211,0.5355401113055834,0.1542698231398349,CC(C)CCN(C)C,1,2.709345353,224.9999998855794
1855,0.5769638196358449,0.7034436020315302,0.0094182386824758,0.0397185656364358,0.204328640270571,0.0,0.2093101846711738,0.0148737054128744,0.325330390695935,,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,1,3.418,50.03851892275448
1856,0.5747600923538732,0.7573061316709028,0.0180486549614996,0.2617249352234073,0.5022688107926773,0.0243535917590549,0.0117771471715101,0.0417429495110322,0.3418335952441066,0.3668458557394626,0.0369624935745404,1.0,0.5488075416524344,0.3565116811806315,0.1918148513770934,0.9465632521232148,0.0060587090966886,0.3751513401217318,0.0163754242919487,0.1057364132893302,0.8535882418430915,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607476704944,0.4881987253669656,0.1123123311780559,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,2,2.718721285,620.0000002098174
1857,0.6024077789979085,0.7453043341215028,0.0315524852035867,0.2686743022124621,0.5089851331244635,0.0235816948864559,0.0112462930966801,0.0232977016651541,0.3491256708603278,0.3757839645259109,0.0286976568648714,1.0,0.6122560118731653,0.3571421707551396,0.2362032977884918,0.9497126957395,0.0,0.3750930646021914,0.0286273594224241,0.0524282837148027,0.8556674980689981,0.062466541644889,0.0394752088765792,0.257833055289864,0.1376319420119693,0.0264787616788249,0.0348070743110267,0.4880089527257328,0.2058171607619725,COc1ccc(-c2nc3cc(C4N=NC(=O)CC4C)ccc3[nH]2)cc1,2,2.546515389,950.0000007521709
1858,0.5736930822831676,0.7416926097035555,0.0195292860112037,0.3358722667123032,0.4370868541422441,0.0244962839219488,0.0113864321584652,0.0181952695447856,0.3491557960525298,0.3712204704139432,9.134120781371808e-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,2,1.812460691,3499.99999969312
1859,0.5740483359714819,0.9591770340039542,0.0738138126249529,0.2327351663401833,0.6303581999667826,0.1346874335183364,0.0099002693121366,0.1205764670167891,0.3488850909912924,0.427193644166867,0.2339449275756225,1.0,0.5471736785425945,0.3591132218270809,0.1498218608619734,0.9591268608154444,0.0988122047000888,0.4189494125066451,0.0669707799788077,0.1850524970121644,0.8569217185040809,0.1993022245719423,0.0752496138663791,0.3642356217433455,0.295044026169991,0.1114371555950412,0.0348878322232657,0.4878634983466153,0.0288620255936232,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,0,4.364,30.01105345094169
1860,0.5761014172464811,0.7372268967151566,0.0281082365050772,0.1191744567595466,0.3956110816447488,0.0356930943030305,0.1356642278475598,0.0499425057755308,0.3488555087804159,0.4820271061039531,9.134120781371808e-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,0,4.943031285,2.500000001770454
1861,0.5884546029481383,0.7315545562800881,0.0200676973020051,0.3308745275151146,0.3897503728477042,0.0235816948864559,0.0109437479442005,0.0186747957163672,0.3491630649999151,0.4799198871218761,9.134120781371808e-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)CO1,1,2.601505691,440.999999696858
1862,0.5740454902085734,0.9363801514380824,0.0122448979591836,0.2526575481877853,0.5638282963130334,0.035158504085343,0.0118213260786311,0.0443918144804161,0.3526247086867345,0.3701550544446816,0.0652030561689679,1.0,0.5082912854867656,0.3568895835890227,0.1925725040289603,0.9482547186817886,0.0055595223406923,0.375356284405668,0.0111097142651891,0.1312881534023699,0.8541225995230498,0.0486263813678973,0.0271513344496217,0.3958484255028762,0.145213076251479,0.0391728101801201,0.0347738451623516,0.4881773929186102,0.0400608886994757,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,2,2.116431258,3500.000001716334
1863,0.5747435940935273,0.7475089974861074,0.0166234486034957,0.2974486899562515,0.4918611453160912,0.0118621935246749,0.0660672313164529,0.0110722843636215,0.3491478895034933,0.3858857325128935,9.134120781371808e-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,3,1.6605024659999998,7500.000000379396
1864,0.5741134965775452,0.7523387909875859,0.0128031037827352,0.2830647394736229,0.4742356104736924,0.0118621935246749,0.0114356875515313,0.0303268996769042,0.3491172230289944,0.3574470345378236,0.0877708218941292,1.0,0.5046486303188719,0.3568135358538057,0.147156795728848,0.9479673017268644,0.0,0.5468159635573211,0.0116161706865896,0.024880933399369,0.8556439866370913,0.0377268016211322,0.0199904364381856,0.1573824684346275,0.0894159678076787,0.0285186385738241,0.0348051516753909,0.4880207310513761,0.1260897100396965,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,3,1.315224765,13957.999983949745
1865,0.4413977870658698,0.7079782018751197,0.0067578534808685,0.3793158967557344,0.2677615743295912,0.0118621935246749,0.0116220931454752,0.0059087712177403,0.3253069419521232,0.3671749135809269,0.0103079165089854,1.0,0.512167990599307,0.3564777867565211,0.2191811315916405,0.946218910240762,0.0,0.5389772188819701,0.0061313553995079,0.0,0.855643124772111,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0348050278784036,0.4880212315834514,0.0,C#CC(=O)/C=C/C,1,3.122,71.06399482227698
1866,0.4394279289872487,0.7518559107995875,0.008008867950672,0.2953016309032054,0.3404179848404487,0.0126340903972739,0.0660272604638003,0.0052246875684245,0.3542929411393412,0.340141457210675,0.0205244918101572,1.0,0.5779876282767465,0.3570052046444896,0.2219639716602404,0.9486793126880584,0.0,0.6043374398430269,0.0072663924857671,0.0219728006738215,0.7121842211383203,0.0195360195360195,0.0115989930818074,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.204001782245259,0.4883122370814814,0.0,Cc1cc(O)cc(C)c1Cl,2,1.611626262,3829.999997785954
1867,0.5783297565573482,0.9412544436753342,0.0623844494150715,0.0317878195449897,0.5240682074511455,0.0803386184149734,0.1359128371013782,0.0698551871557119,0.3468305235854961,0.4680372292292045,0.0073150520623366,1.0,0.7502683361642521,0.3574604304486335,0.2186522359930623,0.8463962700967164,0.0159260073335133,0.3849066207061379,0.0596109983656902,0.0311036371654511,0.8552042355334695,0.0215322900275122,0.0840239813975201,0.0918268962215632,0.0593759078265881,0.0087666730836434,0.1745499634013085,0.4879395305950547,0.2262191846553198,COCCOc1ccccc1S(=O)(=O)/N=C(\O)N=c1nc(OC)[nH]c(OC)n1,3,1.616339651,10001.000008004763
1868,0.5742559812787793,0.703354277382776,0.0115837605653318,0.3111073339393456,0.2666720494210046,0.0,0.0050382667933779,0.0324965859004493,0.3524214474120867,0.2072619168612278,0.0095658209163945,1.0,0.4699584163579938,0.3626656822696864,0.0722974045559172,0.9767187121971278,0.0,0.5308363395033756,0.0105098687164382,0.0,0.7117717300598684,0.0,0.0121844953368416,,,0.0,0.0175212180139753,0.535530433187098,0.3276435712526138,CN(C)CCCN,2,1.94603679,1156.9999991001405
1869,0.4422811737367758,0.7260765663362297,0.0227755893822126,0.2934001609257931,0.2406707098182033,0.0371303743192227,0.00536469162033,0.0225914894434716,0.3472496820034602,0.4298596905080059,0.0193148488112453,1.0,0.5845240895729156,0.3623576988404778,0.1437221208032383,0.9745248890571516,0.0119837555257806,0.5868191569834693,0.0206641403710421,0.0,0.8556552963919538,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.0348404147589244,0.4879395822730165,0.0,C[C@@H](O)C(=O)O,2,1.4052475830000002,3542.9999971414168
1870,0.6045547525373995,0.941810770598534,0.0870326015954393,0.0320135180369845,0.5820597888044705,0.0962715259327841,0.1359997492969142,0.0545548494814439,0.3449565400961817,0.4678963665647679,0.0217624737713825,1.0,0.774835152870087,0.3559197846018903,0.3043310756585621,0.8460837962112401,0.0447068799513688,0.5180410956399522,0.0879941093011978,0.0471268450854866,0.8556604379790853,0.0723597675558714,0.0994606486172732,0.3662947492764721,0.1752453895502374,0.0280277665319481,0.1745704764313784,0.4878236837760792,0.1360959152728747,Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)cc2)cc1S(=O)(=O)O,3,1.783143501,9499.999993636546
1871,0.5887905350868705,0.941450028571101,0.093485619271957,0.0320384298839572,0.6326407881283648,0.1113444070614346,0.1359586605683477,0.0639005203790542,0.3449568347565628,0.4680427861849541,0.0145387629168595,1.0,0.7098058495465953,0.3566782687113635,0.2764852496433377,0.8461492585324258,0.0467123717250365,0.3776029874647969,0.0908388857958728,0.048677497658882,0.8562384041983254,0.0755549517364428,0.1060141670714224,0.5012866392466581,0.321369220709042,0.0295138807594187,0.1745611025240513,0.4878236838563036,0.1233156904376344,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=Cc2ccccc21,3,2.037098706,6699.999997393694
1872,0.5746179068839197,0.9391188884080354,0.0208436429858073,0.2639437269074213,0.5149209481649997,0.0237243870493498,0.0114624263067694,0.0485012947349738,0.3489184288587195,0.4102589353163086,0.0286976568648714,1.0,0.5669786959970209,0.3569728294682269,0.195416384587012,0.9487185463406324,0.005497857406268,0.5399709055767381,0.0189112982884646,0.0572634389105794,0.8558499745240847,0.0568642775919594,0.0331536133718918,0.2047226407347862,0.0380193254137702,0.0293153193385307,0.0348150974716979,0.4879712931657439,0.1536810921519068,CCN(CC)CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,2,2.431920195,1300.000001035126
1873,0.5749437878564037,0.7579810683713443,0.0165561471921455,0.2926299390304982,0.4729842660926865,0.0243535917590549,0.0660694101367581,0.0173570384158986,0.3542916295551666,0.3851313108727222,0.0295314241124171,1.0,0.6442098564588054,0.3572131506361304,0.2553820464146183,0.9495502806673414,0.0060587090966886,0.3946578194495321,0.0150212819453673,0.0219728006738215,0.8537206747476215,0.0244500360774759,0.030932309007561,0.1423173231567987,0.1049618921238522,0.0115157840980762,0.2040105790545175,0.4882125666398811,0.0599640394573335,Cc1c(Cl)ccc(OC(C)/C(O)=N/c2ccccc2)c1Cl,3,1.635761124,7500.000002360609
1874,0.9965231374260524,0.9361524147486322,0.0113541439854312,0.2264175081678284,0.4386921848738424,0.032587057488373,0.2092551557399734,0.0101390340728975,0.3529959437989751,0.5011824586530842,0.009205005846731,1.0,0.8561951913205198,0.357359043125772,0.4973208742316408,0.9495306769441924,0.0119117249191058,0.5746674462346666,0.0103015391246565,0.0195670613903706,0.996616633012458,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909140137786214,0.4131886343696358,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Br)c2[nH]1,0,4.940012457,5.249999993984919
1875,0.5740458510190576,0.7455617802230751,0.0012826857222035,0.3071440256999909,0.3765721300780331,0.0,0.0109607040319203,0.0132945681030514,0.3527269695661729,0.302068224628337,0.0292568759261472,1.0,0.4578751225825699,0.3572200292090062,0.1650048284255365,0.9499660176182646,0.0,0.4718407815088211,0.001163772202367,0.0821443723099485,0.7128397291549275,0.0220989586662641,0.0072869411796686,0.1036069010916893,0.0145070877644708,0.0146495638513971,0.0175028475653211,0.535584931655265,0.1143026140960156,CCN1CCCc2ccccc21,2,1.957806909,1776.9999994696059
1876,0.5749779616735633,0.7407326469002663,0.025847700865021,0.2766424967719471,0.5265069694623461,0.0369876821563288,0.0112720078951765,0.0539991831818257,0.3545063892420396,0.3586900434850177,0.055728576460387,1.0,0.5553613847722813,0.357205664800062,0.1899093961538898,0.9498599141965346,0.0060587090966886,0.3833590516078776,0.0234514466335015,0.0832601366526176,0.8536004325617678,0.0417202326625536,0.0327166680098601,0.2919053122169978,0.0611380429671361,0.0323505142534753,0.0347630930003331,0.4882064951599856,0.0951427182275507,OC1=Nc2cc(OCC(O)CN3CCC(c4ccccc4)CC3)ccc2CC1,2,2.580340964,1000.0000008054171
1877,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)O/N=C1/C(Cl)C2CC(C#N)C1C2,0,4.104,19.021165236193198
1878,0.5740484818593903,0.7633837726072414,0.0147983926839406,0.2929197064524367,0.4687705591902011,0.0237243870493498,0.0117034918882646,0.0228158189735044,0.3489242325067526,0.3909650544346509,0.0294397524574623,1.0,0.550395435435406,0.3570662153158411,0.2413711462360957,0.9491195514329184,0.0,0.4875733735652868,0.0134264830013828,0.1293556767914537,0.8558317265238972,0.0626900644751855,0.0191884968059408,0.2325452042774251,0.1322717507634979,0.0282620850298226,0.0348148351326009,0.4879716171930643,0.068128983714532,CC(C)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,2,2.262388891,1450.0000007676213
1879,0.5747125918275546,0.7423262193289164,0.005103030542964,0.3318654724409969,0.3432561118085586,0.0,0.0119165687493427,0.0051008047451051,0.6232689018560732,0.3373697539747977,9.134120781371808e-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,c1ccc2cnccc2c1,1,2.55483226,360.00000035858096
1880,0.9965238983645566,0.936153877046682,0.0359033235020487,0.0575310701973541,0.4986622831410594,0.043851043562059,0.1356892580977104,0.0203673015201376,0.3253513449647304,0.4675003028460141,0.0266452920024256,1.0,0.886529112816005,0.357246336752774,0.3173137057534629,0.848736998783682,0.0227456988644418,0.2676145695027623,0.032574845997737,0.0,0.9966560791722155,0.0521274939287657,0.0673890858398865,0.1181873965179905,0.1192486314362752,0.0204178352414557,0.2040105869224932,0.4131883101198063,0.2039889993327159,CC[S+]([O-])c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N,3,1.7489858230000002,7079.999992362349
1881,0.5733614077113265,0.9409826227696148,0.0341178566479938,0.0319152269290959,0.3570856179477237,0.0208265225705754,0.1359209544547347,0.0085720004606992,0.3457896678602565,0.4151761172473991,0.0073150520623366,1.0,0.7629751460720374,0.3574441216561113,0.224837873515442,0.8463207072866957,0.0099489743934044,0.5451927497150999,0.0339649072394532,0.024880933399369,0.8550193602169897,0.0109890109890109,0.0297010186014334,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745509650115294,0.4879908081678474,0.1956678979121209,Nc1ccc(S(N)(=O)=O)cc1,2,1.644991238,3899.999998346456
1882,0.4428199476483891,0.9378781327622606,0.0177200657178487,0.0307394093350847,0.5325021964816233,0.0448711045117825,0.1357306258009156,6.257541731269304e-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,3,1.613216833,10000.999993669684
1883,0.5740790623910585,0.937989086019948,0.0183416140462004,0.2565985023880826,0.5125578133935911,0.0118621935246749,0.0126030085995242,0.0308352895099682,0.3472859288469455,0.3568806634586156,0.0678968903530615,1.0,0.4953067180036242,0.3558360226393395,0.1635370554860678,0.9431468511070568,0.0053748415262029,0.5390888672217172,0.0166412241159461,0.0,0.855645440735705,0.0208601163312768,0.0184493402039256,0.2506378628264098,0.0531290427330158,0.0112819549522427,0.0348051932714627,0.4880205838046076,0.0922142706777565,CCN(CC)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12,1,3.695927877,70.99999994545958
1884,0.4422764396005534,0.7405688853050477,0.0184207921772006,0.2820378216757588,0.4161032618167269,0.0362157852837298,0.0111970987384577,0.0174293772923597,0.3473366554160752,0.4017198202506887,0.0477382879369879,1.0,0.5348602682304017,0.3570449621831513,0.1967234947491724,0.9490325671157748,0.0059250464290919,0.3823807562656971,0.0167130619062157,0.0280895348853616,0.8556694615093604,0.039042879018653,0.0181260432806343,0.1723551915574777,0.0531290427330158,0.022120652255283,0.0348405044820529,0.4879385452023252,0.0,CCC1Cc2cc(CC(=O)O)ccc2O1,2,2.202105237,1295.0000010712743
1885,0.9965242452663527,0.9361540643218595,0.017094558482947,0.2754024468274145,0.5341411421611357,0.0443065588501541,0.010998651637874,0.0464677830735412,0.353402453327733,0.4653125300372724,0.0471029246810545,1.0,0.6548722155236648,0.357249520987079,0.2108610459010789,0.9501033869466188,0.0116527067245972,0.4016849561550448,0.0155097789192004,0.0557414047738224,0.9966187094152228,0.0575165145303901,0.0525838798760778,0.2075763925589542,0.0596824975372054,0.0212463502905193,0.0608763648371115,0.413188197886986,0.1872998399712442,FC(F)(F)c1cccc(-n2nc(OCCN3CCCCCC3)c3cccnc32)c1,2,2.606849806,1000.0000009856964
1886,0.5765670145999267,0.7129598198226298,0.0258041528929709,0.3650872302771606,0.3397515581940608,0.0257665925783471,0.0097793282192468,0.0221381576324163,0.35238266576247,0.3361890158630076,9.134120781371808e-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=C1,1,2.473757455,463.9999996542308
1887,0.5735991060010301,0.7300810016160417,0.0287891684316791,0.2859336043831112,0.4117369747272149,0.0379022711918217,0.0109632989477197,0.0282725147233228,0.3528230336958106,0.3691653409041343,0.0384466847597222,1.0,0.5809255692045243,0.357220620137972,0.1575800844809111,0.949831385952882,0.0060587090966886,0.6264387620533383,0.0261202205420161,0.0816021877400204,0.7124357962388748,0.0154168328399009,0.0240016339380557,0.1195856307404003,0.0515583029582187,0.0052359735152472,0.0347538949036311,0.488260773207153,0.0808415510886966,CC(C)NCC(O)c1cc(O)cc(O)c1,2,1.79718943,3370.000002422411
1888,0.5780646451950886,0.7520280579792792,0.0162631881074447,0.2937854403477394,0.4472141208406365,0.0,0.0660692494544169,0.0046793881286322,0.3252487581837619,0.3818935666132395,0.0097486974477096,1.0,0.6493562355770981,0.3572675835221598,0.3120366328309416,0.949856229899952,0.0,0.4593515616050743,0.0147554821213699,0.0953940354956168,0.7254395292019845,0.0265535310873126,0.0314997486286224,0.1538160034848929,0.0406773778846502,0.0106436637087767,0.2040105766240281,0.5347430188532765,0.2062146725726414,N#CN=c1ccccn1Cc1c(Cl)cccc1Cl,1,2.745296569,499.99999979044225
1889,0.5740442844111013,0.712145866805939,0.0049367564678635,0.3194171310767836,0.4215600340635542,0.011719501361781,0.011146788604136,0.0315426080321279,0.3524658694710765,0.2997995645938557,0.0404900950061797,1.0,0.4874610431715134,0.3570643002084097,0.1362647981830058,0.9491513189541012,0.0,0.4999461345578487,0.0044790862233077,0.0286317194552897,0.8532399992926764,0.0125062767852494,0.0136829403367883,0.0837895849570256,0.0048356959214902,0.0060459814369954,0.034752559616633,0.4882403497177656,0.0823461204677553,CCN(CC)CCOCc1ccc(C)cc1,2,2.619973233,530.9999998986622
1890,0.5741329759695637,0.9363785387924108,0.0379817494408044,0.1159550036136553,0.4996307841154958,0.0599401723330797,0.1356454506935887,0.0572802464462035,0.3472192553410904,0.4285805710375907,0.0532892726845338,1.0,0.6848121054380013,0.3574631238413531,0.2240067711345193,0.8493478044572439,0.028494342345041,0.3911895157892833,0.043548068461414,0.0207670701090875,0.8560460553400927,0.1366419066225367,0.0508361115632673,0.0978632197424782,0.0989220627280905,0.1427529034332522,0.1745017009023277,0.4878991679867515,0.111114664501003,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,2,2.198206165,2220.00000162319
1891,0.5741391027183089,0.9389421745955556,0.0197034778994041,0.113931412714907,0.5215668322010719,0.0362157852837298,0.1359150763877635,0.0417222219334349,0.3491116557700169,0.4474150171548157,0.0935247009510197,1.0,0.601759678464735,0.3587665634647026,0.2001691014571999,0.8449925737261857,0.0114845687697843,0.415967351592704,0.0381638260807097,0.0809527068308906,0.856555013950867,0.0602447416677475,0.0391588525907474,0.203088763046191,0.0674736962505727,0.0431288562952444,0.1745215315583489,0.4879404126965202,0.0499848466164431,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,2,2.535464408,1182.000000807203
1892,0.4425999286984954,0.7500834715557549,0.0208238484530572,0.3312568746924049,0.4451756617308646,0.0471633897729119,0.0111557771275657,0.0254887345313112,0.3415588698487616,0.4368637105649672,9.134120781371808e-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,2,2.441032548,891.9999997265179
1893,0.4429139286451415,0.9409866028911128,0.0337892674043429,0.030908504649494,0.4742790943835282,0.0564131031446001,0.1359830904659263,0.0324344513449005,0.3456172698721401,0.3960601907266933,0.0357384911880792,1.0,0.687164352188419,0.3572251715348794,0.2639320989527645,0.8447495065743601,0.0328594408639949,0.5180955132678922,0.0336667804098345,0.1078852891568275,0.8561436499293128,0.0278428357130337,0.0418959405284849,0.1863271046615632,0.1298698159278837,0.0163431506514807,0.2040017891023961,0.4879163427724055,0.0,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,3,1.641834881,7500.0000024856345
1894,0.4411929199308011,0.9378632861983738,0.0146162829826401,0.0212426735867348,0.4451266913769178,0.0452961922260398,0.1429066522901002,0.0216241393385331,0.3417634564337282,0.4690130656006794,0.0095658209163945,0.8746493273787714,0.6570995723268998,0.35720103925198,0.2020298209608471,0.826988588698159,0.006668792743928,0.3802321509108184,0.028311273145238,0.1138594016543095,0.8542582311835344,0.0126890169052664,0.0385121341728326,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.1748346630573954,0.4881490972208415,0.0,C=CCc1ccc(OP(=S)(OC)OC)c(OC)c1,1,3.0619121660000004,249.99999979264658
1895,0.57639757372329,0.74674139756134,0.0156020507135929,0.2957564325551391,0.5127763584678665,0.0119687072536806,0.0661505710475935,0.0154914743803912,0.3544765250598044,0.3607871283691759,0.0194977253425604,1.0,0.7015431411968723,0.357228340525889,0.3154978366211398,0.9497160224852762,0.0,0.4679124315387071,0.014155636572619,0.1688152703174121,0.8543204756349516,0.0367900944679715,0.0509827336764379,0.2435665224640263,0.0776914813722739,0.0163957748364856,0.2040281690171058,0.4877343317050286,0.1501433710224773,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,2,2.242011046,2458.000001171209
1896,0.5745830632993221,0.9365675793116988,0.0,0.1139314127149067,0.487060242858202,0.011091493833384,0.1359150078364779,0.0310583896178483,0.3555664269648254,0.3651318365150743,0.0563790003980231,1.0,0.5195836936923236,0.357662366007448,0.2005786993101591,0.8449925737261837,0.0,0.524848726555807,0.0202869919721269,0.0951431818916744,0.6044126207379327,0.0477327943119776,0.0211994287621643,0.2615156408574955,0.0666130185854964,0.0524660245201403,0.1745215263481522,0.535455597862131,0.0664388095751754,C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2,2,2.448450188,1176.99999916889
1897,0.5737017480494655,0.93520993175204,0.0188285595518517,0.2656918077959116,0.4386146305594535,0.0353011962482369,0.0660273445952505,0.019008545302206,0.3490083908543168,0.4642668697216097,0.038263808228407,1.0,0.6599802314172856,0.3572179100053881,0.2159623139573286,0.949698525680107,0.006048062309157,0.3879524773339194,0.017083026526104,0.1052329373264391,0.8566427473991892,0.055133404979581,0.0312459872463299,0.0896593703181609,0.0701041921780055,0.0280963668963592,0.2040017850910875,0.4879387194837046,0.0680610999631992,CNC(=O)Oc1ccc(Cl)c2c1OC(C)(C)C2,1,3.0132807460000004,247.9999998001312
1898,0.4434229281186983,0.9398470771980778,0.0295334428630812,0.0319700105420623,0.2693948746824149,0.0447245990415352,0.1359161947436558,0.0308306911416913,0.3457795248936999,0.4319627417720036,9.134120781371808e-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,2,1.401858721,4999.999999537956
1899,0.5747128211913044,0.7294938776174964,0.0198697519745046,0.3510063769402328,0.3203385613453064,0.0244962839219488,0.0096621871723178,0.0162971983125401,0.3473831282947258,0.4266412955038037,9.134120781371808e-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)c1cccnc1,3,1.250190765,6919.999992568794
1900,0.4425570384392059,0.7303334939475379,0.0236227953839149,0.2984156872427582,0.4851978359988517,0.0471442852059115,0.0089734576047618,0.0179377671254238,0.347349991400073,0.4670921623777123,0.124001673011956,1.0,0.4907463143521802,0.359138885860074,0.1348564171759662,0.959223424291127,0.0059250464290919,0.3993277196739957,0.0214328047269265,0.0265388823119662,0.8564093006713986,0.0213732616280705,0.0248289832589886,0.0829655549763505,0.0239506741958061,0.0067253830972422,0.0348545062248675,0.4878767006200009,0.0,CCCCCCCCCCCCCCOc1ccc(C(=O)O)o1,3,1.636101239,7499.999999465714
1901,0.5751580409553931,0.7301572857465511,0.0051901264870642,0.276110989988154,0.5135047759311221,0.0230189902985977,0.0112821470406521,0.0067413735579888,0.3527066058329994,0.4492164177790201,0.1135004268357783,1.0,0.4637263354849444,0.3570261358502323,0.15727995277403,0.948964407692889,0.0,0.5082079847107833,0.0047089671521703,0.0819812683068584,0.853359503863887,0.0199841225153863,0.0141699258804173,0.2547629117670233,0.0349164124699611,0.0352416337297921,0.0347526110656378,0.4882402735762825,0.0533800369124339,CCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.149270855,250.00000017177527
1902,0.4438803028356619,0.941409735978514,0.0430491498248183,0.0320193229149957,0.5701274223862917,0.0641810172885227,0.1359583030303015,0.0262860389827854,0.3449566406239431,0.4561974745540443,0.0145387629168595,1.0,0.6015874179334811,0.3564560104743726,0.2765396268450424,0.8461014499193743,0.0200862138970232,0.5644757053645045,0.0450782133941559,0.0,0.8553421529951122,0.0365064297664867,0.0479342887803539,0.4191830421308632,0.0748347813948061,0.024183925747982,0.1745610865273038,0.4878236837962093,0.0,O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1,3,1.968208363,5579.9999950594865
1903,0.995656565631166,0.9599272345939454,0.0306854846691343,0.2359706715782379,0.5584565607345149,0.0700306279566051,0.0660248899136598,0.0409719347262379,0.3488568028789099,0.3958447028088685,0.1144341046022268,1.0,0.5853204493935952,0.3575752609067021,0.1933729111590053,0.951577234384967,0.0510897689421075,0.4232891572962342,0.0278407356189723,0.1553364084170186,0.9951933288277066,0.1070600479184813,0.0418285644543455,0.2729000259125053,0.1044780341832055,0.0732760544735952,0.204001790470963,0.413259453207904,0.0,CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C,3,1.902173383,5999.999998146775
1904,0.4422710209884355,0.7069603768947752,0.0104119242265286,0.2995910899535662,0.3928925176885941,0.0235816948864559,0.007002125818951,0.0127756549743119,0.3473352793008292,0.3914400770409867,0.0963203294788042,1.0,0.4549299252087643,0.3610596596605116,0.1050752565993122,0.9686932600533644,0.0,0.4099080289800753,0.0094466694204486,0.0302896683678868,0.8565172911259995,0.0,0.0120628724285023,0.0216902242222355,,0.0,0.0348392950077715,0.4879543191924542,0.0,CCCCCCCCCCOC(C)=O,3,1.426667384,7500.000002144821
1905,0.574274899012871,0.7520172012076118,0.002565371444407,0.1188471779863614,0.479327833799966,0.0,0.1356457832050651,0.0319881960673852,0.3548433686294261,0.3291954064889955,0.0240132426254404,1.0,0.5337932938858592,0.3574209183767378,0.2148367853430102,0.849250640311679,0.0,0.49420382367648,0.0114150248738348,0.1000965409470141,0.7138245735272228,0.0444744708222763,0.0215973628875519,0.2505393142372675,0.0616756505584493,0.0534615975503931,0.1745016996875527,0.5355252518414719,0.1311620417734341,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,1,3.056961992,259.9999997534097
1906,0.4427281932068436,0.7568445364601337,0.0368415843544013,0.3291365656843899,0.3686470853775571,0.0724315705674597,0.0086391190972081,0.036829738499663,0.3488367699131265,0.5174767036731631,9.134120781371808e-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,3,1.3430000000000002,7995.001329090033
1907,0.6153153992341556,0.7291441063366134,0.0322057047843385,0.2830684009096221,0.3573789360756587,0.0128832962891735,0.0072057259886312,0.0172079730346698,0.3413741625250257,0.2983620841374655,0.0469045206894423,1.0,0.6589276956377669,0.3606790672211411,0.171970451169594,0.9670925679720768,0.0,0.591018062852793,0.0292200211921481,0.0214875453274876,0.855695122469119,0.0103605389184842,0.0305036852973528,0.0554854058182344,0.0145070877644708,0.0157079205457417,0.0347619232474376,0.4877001236941788,0.423330692274044,[N-]=[N+]=NC1CCCCC1=NO,2,2.138790301,1119.9999989828116
1908,0.574229663339352,0.7527941634881476,0.0049367564678635,0.3173762950399221,0.4771503896452268,0.011719501361781,0.0119517720416004,0.0258805895575799,0.3530540167125299,0.3481669596434174,0.0193148488112453,1.0,0.4966417567150474,0.3565506595685324,0.2009932902838092,0.94663894306796,0.0,0.3858199437706223,0.0044790862233077,0.0529704682847307,0.8536016982047668,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.0347526447714512,0.4882402785477973,0.0593369257445534,CN(C)CCC=C1c2ccccc2COc2ccccc21,1,3.278882642,146.99999990619548
1909,0.5742276770609445,0.939052803674418,0.0297986896019319,0.2504057427122569,0.4360184204624727,0.0355865805740247,0.0083799464358332,0.0181022980909506,0.3489078955945563,0.414676599282526,0.0599066018296624,1.0,0.5954433694456781,0.3597266131456473,0.1491183019673373,0.9620731769813168,0.023088001890271,0.554162355741556,0.0270361523679531,0.0,0.8560122713333856,0.0181218493140371,0.0307270106013146,0.0543052532032471,0.0527872598427194,0.0034008645583099,0.0348248252616779,0.4879709926482037,0.1457190650961917,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O,1,3.505697929,75.00000004869965
1910,0.4402143532906786,0.7042389400441846,0.00730814149132,0.2867630426748638,0.2920513742951754,0.023439002723562,0.0059367334406331,0.0272861578130812,0.3524257668702755,0.2588323872502087,0.0287893285198262,1.0,0.4834678753255075,0.3618790880868219,0.0910319000786499,0.972573180290561,0.0,0.4881686462633711,0.0066306280418814,0.0911107780138282,0.8534548552499295,0.0,0.0122296296972683,0.0182557251738753,,0.0,0.0347667595496187,0.4881716944831343,0.0,COCCC(C)OC,2,1.56,3254.837312456911
1911,0.5957549804277058,0.760144646848414,0.0403333399315109,0.3205168357971081,0.4045036153271314,0.0,0.0117534488623057,0.0103709377474063,0.3524454334056714,0.3784820253168094,9.134120781371808e-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)c2ccccc12,1,2.7351653010000003,350.0000001771892
1912,0.5736156044029663,0.9392951696132626,0.0182782715414002,0.2557993692369292,0.4205467284594631,0.0237243870493498,0.066027296194146,0.0120055346543455,0.3489283180686414,0.3819639505731286,0.0175561094397937,1.0,0.6775087786183766,0.3571897615949667,0.290806948101471,0.9496459178458848,0.0053748415262029,0.5509548028442319,0.0165837538837305,0.0219728006738215,0.855827967439508,0.1956674948735145,0.0241433430238488,0.1317727174043048,0.0534730385728846,0.1469937765412515,0.2040017842594571,0.4879716182533299,0.0826103354816102,O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12,2,2.155322322,1549.999998767425
1913,0.573602609368032,0.7580727983847754,0.0275381539618757,0.2950919008434513,0.4565075183320926,0.0371303743192227,0.0660274147667836,0.0164210811358595,0.3473208205699853,0.4273469111415369,0.0103079165089854,1.0,0.6599802314172856,0.3571802146605288,0.2618184878984246,0.9496066774292452,0.0059250464290919,0.5864284112892151,0.0249851834557568,0.024880933399369,0.8556595504003739,0.0275154693858403,0.029896283410484,0.1653415273959114,0.1143105916217704,0.0105804675147421,0.2040017858599519,0.4879408000307048,0.0679477066371064,Cc1c(Nc2ccccc2C(=O)O)ccc(O)c1Cl,2,2.176649916,1848.9999988900595
1914,0.4435677902994575,0.7644229694763283,0.0251707278449692,0.3171747038993182,0.4188442453330722,0.0344910902416372,0.0120408571406435,0.0052246875684245,0.3490549563870389,0.4651165420059604,9.134120781371808e-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)c2o1,1,2.624464733,479.9999997334713
1915,0.5740563169181996,0.9409728643880866,0.0738652784101031,0.0315949135178178,0.5734120619795043,0.1174415539347828,0.1359166110122655,0.0757188996358664,0.3453526244888809,0.4725317902959847,0.1975105512312674,1.0,0.5882001268323166,0.360900079644277,0.1422614189734948,0.8462426203810091,0.0576361148218593,0.5084887874792756,0.070027477954778,0.0286317194552897,0.8563584870949507,0.0,0.0710325454244906,0.1720083959860202,0.0705467826163804,0.0,0.1745517009515937,0.4878362992944656,0.0365580370244363,CCCCCCCCCCCCCCCCCCN(C(=O)CC(C(=O)O)S(=O)(=O)O)C(CC(=O)O)C(=O)O,3,1.939692782,6500.000002122843
1916,0.4415756642592892,0.9363726781966328,0.0135157069617371,0.2617515629362901,0.4772709031801875,0.0237243870493498,0.0120103086217706,0.011754967018168,0.3489040830873269,0.3794399533788615,0.0482058353433089,1.0,0.4832207067547864,0.3565101781959855,0.2263102688247538,0.9463620264745152,0.0,0.5301000620447212,0.0122627107990158,0.0973549953177641,0.8558246758501776,0.0340785749554834,0.0119784076168017,0.2460334230665616,0.1510889036489713,0.0146828195105527,0.0348147785112939,0.4879715014725836,0.0,CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O,2,2.2404728030000003,1600.0000008483
1917,0.4437624482766136,0.9378674191426108,0.0296799224054316,0.0307396167119007,0.5118608387097201,0.0557996044339642,0.1357305852623541,0.0134201716986649,0.3489885323994642,0.5705305144564011,0.0686389859456524,0.8281194886250774,0.6358475214733954,0.3565310733455417,0.1995008453051829,0.8698207983669918,0.0133485723954359,0.4081669986862637,0.0304520392952712,0.0501023048547095,0.8581007198724762,0.0295157405124193,0.0521807964868783,0.1353837621536656,0.1035216651109652,0.0080127677993056,0.2040017903946356,0.487733929246782,0.0,CCCCOP(=O)(OCCCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,1,3.805760772,63.00000004986789
1918,0.5956361392584746,0.7648871286845943,0.0188879431501019,0.2635808044889657,0.4892672033081742,0.0,0.0119574761556542,0.0402104015493379,0.354846977450222,0.3435933462905778,0.0454203295042605,1.0,0.5286706772879272,0.3564203421171582,0.2076822990486773,0.9460344435269292,0.0,0.5372112749271512,0.0171369048688062,0.2087591269628456,0.7166798757454798,0.0736315246883448,0.0274479321393197,0.3016309790915481,0.1639683612857411,0.039713351257265,0.018771187529448,0.5276571398465406,0.2348437980440392,CN1CC(c2cc[nH]n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.8638965830000003,399.999999637666
1919,0.9960904296802996,0.9352100133987988,0.0229774936162631,0.2803255618769414,0.4509340542336942,0.0451637077158107,0.0113606390997994,0.0114639721134142,0.3253617208824979,0.5906390044618913,0.009379643514098,1.0,0.7389322166964564,0.3569405599691244,0.3193772984628409,0.9485118763680316,0.0062479787554036,0.4803374374546953,0.0208473267362295,0.1028968682959475,0.9959149655506144,0.0693842793652305,0.0375019715916911,0.1585709691184917,0.0823457121221682,0.0226179247487238,0.0608525981184409,0.4132240864447555,0.1304442738780565,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,3,1.519719516,7499.999999095067
1920,0.6024219304436558,0.7307142192929932,0.0332508561135414,0.1127178146371888,0.473435286748752,0.012180793724421,0.135873295719469,0.0233096989186303,0.347327371932177,0.4794977276360964,0.0205244918101572,1.0,0.7122381034730084,0.3574272281479747,0.2293093753031544,0.8451049864814902,0.0048868076169572,0.4721451811844397,0.0403117760097699,0.0821443723099485,0.9952013450530794,0.0307832033890681,0.0522353939734646,0.1073568291025342,0.0215683802248714,0.0223448419028466,0.1745125531473819,0.4852882076637046,0.305931395683355,CCN(CC)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)cc1,2,1.979666435,3200.000002306709
1921,0.5755143403442025,0.9379495038157536,0.0231714800372137,0.1180025701092861,0.4548499431035696,0.0237243870493498,0.1356616045484171,0.028860383821183,0.3417589141189707,0.4002770248595205,0.0482058353433089,1.0,0.6553305230959161,0.3593050565023767,0.1871117467605282,0.849386259642111,0.0112382230208705,0.5485465647577845,0.0440473411037876,0.0,0.8558358400990786,0.0186706768388029,0.0374274056248223,0.0647329756074511,0.0217606316467063,0.0030418257338603,0.1745089924245304,0.4879709919368667,0.1307367926484947,C=CCC1(CCSCCCC)C(=O)N=C(S)NC1=O,2,2.3155051490000003,1452.9999985572767
1922,0.5740534101691199,0.7402158566015569,0.0160494071537441,0.2559568599804267,0.484530674845927,0.0244962839219488,0.0660274640035004,0.0360602034588868,0.3491433585948351,0.3651538920167924,0.038731355634728,1.0,0.5674636098369952,0.3572633443765871,0.1824871625422305,0.9499823878355046,0.0,0.5048810988167904,0.014561520087642,0.103574988413842,0.8556561581977349,0.0821114556346867,0.0248504404346113,0.2655818170708258,0.0937730198734887,0.1011335898550256,0.2040017869061345,0.4880122386132018,0.0628033539407033,CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1,2,1.854,4504.543805953518
1923,0.5751704898044074,0.9398515241884764,0.0330370751598408,0.0321126655020645,0.4831955233428865,0.0660379988650407,0.1359163541872075,0.0256685789905794,0.3457389825984405,0.4867332647832503,0.039656327758634,1.0,0.6532984338364513,0.3573894172473655,0.2040208136921436,0.8462608658597598,0.0157533065572569,0.1264419580933621,0.0329843214022736,0.0797957542714659,0.994895016655271,0.0433113400509539,0.0446275628344951,0.153661670858875,0.0387730376799495,0.0195920591377428,0.1745516922512611,0.4878980082988396,0.0646304636928321,CCO/C(C)=C\c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-],3,1.471,11000.156479371954
1924,0.5739612044794555,0.511701686997529,0.0301272788455828,0.31149327505511,0.364918723312859,0.0,0.0051554720383207,0.0397585534745288,0.3524254231335832,0.2218250658750677,0.0190403006249754,1.0,0.4913009899911567,0.3626615557004652,0.0809465503798153,0.976702439129023,0.0,0.6547176349099983,0.0273342791975718,0.0572634389105794,0.5699798730927559,0.0,0.0244965070928406,,,0.0,0.017480695929462,0.5356407036988905,0.384251049637347,NCCCNCCNCCCN,2,2.173091592,1169.9999992229425
1925,0.573608702056817,0.7125879708455645,0.0182782715414002,0.3269787867782942,0.3854135866480576,0.0237243870493498,0.0106822630971462,0.0118802508362567,0.3472976019116009,0.3621246965241638,0.0197823962175663,1.0,0.59696262034516,0.3574515323985489,0.2098454490435748,0.95109313136464,0.0,0.5217333329820334,0.0165837538837305,0.024880933399369,0.8558170175950649,0.0063445084526332,0.018099550688479,0.0812606285304371,0.017271424783737,0.0069812980203296,0.0348148519102436,0.4879712938433471,0.0964910485291692,CC(=O)CC(=O)Nc1ccccc1,2,1.784914006,2907.7499980266475
1926,0.4427001374509811,0.938202187194918,0.0281319899443773,0.029136383756955,0.4186594916235657,0.0673577484473925,0.1390803285002565,0.0399188148947861,0.3513117443449227,0.4395281800628925,9.134120781371808e-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,1,3.6,77.93630031044773
1927,0.5769656114702035,0.7107703145596911,0.0094182386824758,0.3581722134675273,0.3385720945021622,0.0,0.0111559362827814,6.257541731269304e-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=Cc1ccccc1,2,1.493086664,4150.000004661065
1928,0.4399156198197236,0.5123529105129206,0.00365407074566,0.2995912316826342,0.3794758796189357,0.011719501361781,0.0074725741518743,0.0067413735579888,0.3417787887742681,0.3183680314943092,0.0861037541776324,1.0,0.4180255570060848,0.3604080656339915,0.1000616093512354,0.9653825640363486,0.0,0.3734431286909752,0.0033153140209407,0.0,0.8533588887545686,0.0,0.0064010197479572,,,0.0,0.0347526064453149,0.4882403637589739,0.0,C=COCCCCCCCCCC,2,1.6700833080000002,3940.000004128779
1929,0.5736161370828421,0.7810184072151624,0.0182782715414002,0.2993121875881368,0.5131959979185636,0.0237243870493498,0.0142200750416844,0.0120055346543455,0.3489257308617129,0.403755632955358,9.134120781371808e-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)c54,2,2.067467441,2751.0000022321433
1930,0.4427990316482932,0.9374244411094622,0.0264296601278726,0.0312699735426519,0.4239246146230538,0.0467002825827683,0.1357456414205232,0.0099559285874069,0.3493645640400902,0.5761666893111763,9.134120781371808e-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,0,4.368,13.00494767424089
1931,0.996523263256244,0.9410119266501324,0.0351709257902967,0.0319147096679265,0.4380044028632809,0.0534135800589484,0.1359209943353906,0.0186484591162841,0.3457089523841619,0.5010337555556924,0.0164287167012539,1.0,0.8983436365960148,0.3573620336069764,0.2912292038360531,0.8463205018931098,0.0218606993125102,0.5451170785453001,0.0349203498500385,0.0,0.9966173762354236,0.0420337089854212,0.0544986879906831,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.1745509686700196,0.4131883918654374,0.2136006754079416,NS(=O)(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.101380426,20.99999999937836
1932,0.4403391492799045,0.5104469559172412,0.0109622122369801,0.3215059238582648,0.3315946112636264,0.035158504085343,0.003958376939267,0.0406437540944334,0.352425422756789,0.291481634743263,0.0103079165089854,1.0,0.5066633932679988,0.363741015824649,0.0991380878824326,0.9816242737912698,0.0,0.4903393415032809,0.0099459420628221,0.0600071408483771,0.8535597009457023,0.0,0.0191032706467872,,,0.0,0.0347741551733745,0.4881768573127895,0.0,CCOCCOCCOC,3,1.392,6009.71759705214
1933,0.99580916521043,0.7735601459925557,0.0295215661434311,0.2871712804497607,0.5077997921849008,0.0462209889141975,0.0116894702888952,0.0418313772344807,0.3472500035847441,0.4600059684719194,0.0390971086973582,1.0,0.6952978268639822,0.3565454366372379,0.2109857880134786,0.946640525897409,0.0283839665539631,0.4516720319071869,0.0267847201020096,0.168068149112456,0.9953500647841456,0.0406702724732699,0.0506444001613397,0.2019942926336204,0.1863248352962316,0.0173739391948796,0.06083781828405,0.4132079116157601,0.160952002325824,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,2,2.353734073,1556.0000015217274
1934,0.575249316156867,0.731162382613042,0.0015360557414042,0.3420714836831829,0.3897503728477042,0.0112994889368166,0.0113666217574325,6.257541731269304e-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)cc1,0,3.686980811,34.99999997725833
1935,0.574741946005265,0.7539490006381877,0.0226766167184623,0.2834122285514152,0.4462857396633595,0.0243535917590549,0.0114910420665856,0.0358357261971798,0.3529474780227272,0.3699281124222572,0.0384466847597222,1.0,0.5709848165826688,0.3567672254396863,0.1674744758355924,0.9477054000263248,0.0060587090966886,0.3840039100804586,0.0205743431332052,0.12987063883864,0.8536012667418709,0.0305583032697751,0.0258158646866369,0.1496536084514651,0.0450107304231596,0.0150064331082411,0.0347572422848209,0.4882128336433973,0.1380478264594326,CC(C)NCC(O)COc1cccc2[nH]ccc12,1,2.975066445,262.999999725077
1936,0.6023988341385518,0.7264910427745567,0.0245531384231675,0.2736513466587728,0.4096665631561611,0.0244962839219488,0.0076809381914842,0.0239825718374223,0.3473291268497808,0.4308200143238537,0.0760700554077758,1.0,0.5681863171681838,0.3603633599083551,0.133090868889821,0.965296989344266,0.0119220905913562,0.5074030558884934,0.022276898762594,0.0,0.8556559684765175,0.0063445084526332,0.0243712646211548,0.0699039917046174,0.0140064392381388,0.0222143542724669,0.0348385773072118,0.4879528388105687,0.1652376521193834,CC(N=NCCC1CCCCC1)C(=O)O,2,2.610932331,519.9999995768998
1937,0.574943614477119,0.7466106165682759,0.0165561471921455,0.2902118861767814,0.390760311722752,0.0243535917590549,0.0109197077086259,0.0174823222339873,0.3526836489177671,0.3843984354140023,0.0289722050511413,1.0,0.59696262034516,0.3572478181030963,0.2098454490435748,0.9500313319600698,0.0,0.4063387350227718,0.0150212819453673,0.0280895348853616,0.8537214483287946,0.0246544855634867,0.0194308181977471,0.1033483745360405,0.0512502846513989,0.008913842241796,0.0347569306869636,0.4882142398975516,0.0970395974424313,CCC1N=C(O)c2ccccc2O1,2,2.131199774,1310.000001352579
1938,0.4423139630564872,0.7515816990263248,0.0215245749124091,0.3298012523452353,0.4372991360938346,0.0363584774466237,0.0115115854184167,0.0171051647851753,0.3473008831519409,0.4260121558184117,9.134120781371808e-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)c1ccccc1,2,1.691794284,4599.9999949729245
1939,0.5766090641669666,0.7583993288094606,0.0198262040024545,0.2910920328653734,0.4301028476445677,0.0126340903972739,0.066085560054492,0.0148797296075365,0.3543536918504684,0.3914600731141802,0.0097486974477096,1.0,0.752532782668046,0.357243175481892,0.3171316477843305,0.9497977679021722,0.0,0.4976772729725541,0.0179881826835006,0.0492196822288101,0.7200148028742371,0.0529553742811383,0.0388041992905397,0.1275098454683598,0.0847804887339965,0.0192306504986247,0.2040106031090514,0.4883119208160249,0.2486652840255292,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,2,2.232304753,1499.999999301171
1940,0.5755816455001004,0.9378823285426348,0.0202418891902056,0.0242832562062809,0.4129428313835807,0.034206145297391,0.1391548548263687,0.0440164996708038,0.3513563714463979,0.457471124891144,0.0294397524574623,0.8641787252064657,0.7277111100725486,0.3624107828751029,0.1616036863044687,0.8417353043880794,0.0066715834648809,0.4142782120146612,0.0309764551642391,0.0597353566207408,0.8542402783451967,0.025165482069133,0.04601423972355,0.0307023477131375,0.0072535438822354,0.0174748457620926,0.1745780058780202,0.4881084888089544,0.1739285875626645,CCN1/C(=N/P(=O)(OC)SC)OCC1C,2,2.504,790.4527893874387
1941,0.5740449714363567,0.9391031975661772,0.0153486806943922,0.2647501727658255,0.5159677401041703,0.0353011962482369,0.0114696636583335,0.0372565852312825,0.349181696539753,0.4445922867731295,0.055535577240336,1.0,0.537417595649112,0.35697747860684,0.1992178767689311,0.9487076773458344,0.0118029122518704,0.444538762358846,0.0139257556437563,0.0567212543406513,0.8566538356492012,0.0530065983213065,0.0270568727463314,0.2207802958264983,0.0380193254137702,0.0422457039999681,0.0348467312269783,0.4879506741642835,0.053111391271316,O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1,2,2.369767346,1499.9999988982286
1942,0.591180637042444,0.9363393931923544,0.0196916011797541,0.2639288057895292,0.3532838734428626,0.0118621935246749,0.0071752498725634,0.0236958088088413,0.3417887434449027,0.300233095799634,0.048388711874624,1.0,0.6101176932047722,0.360728592301276,0.1294655607587904,0.9670294692495,0.005497857406268,0.5197479833832619,0.0178660584400423,0.0589213878231765,0.8586122560988992,0.0,0.0240239621739001,0.0129087470659252,,0.0,0.0349011105788653,0.4858762579740451,0.2191412122504762,CC(=O)CC(C)(C)N(C)N=O,2,1.87698993,2099.999998275431
1943,0.5959181673470251,0.7098932753915289,0.0224588768582117,0.4234281245625357,0.2469459154093756,0.0,0.0005181440022314,0.0150979397516211,0.3548215227624614,0.356952153516922,9.134120781371808e-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,Nn1cnnc1,3,0.924659606,10001.000002917432
1944,0.5745477169451652,0.7348536101983851,0.0128031037827352,0.2949653866624249,0.4227808053336225,0.0118621935246749,0.0660273170011198,0.0243445769851876,0.3253447870966147,0.393010624271211,0.0192231771562905,1.0,0.641715841507988,0.3565210214005395,0.2271891652594209,0.9465133925677086,0.0,0.5217168479275807,0.0116161706865896,0.0776855870110055,0.8556557139402415,0.0125062767852494,0.0252329971094255,0.0982016478596554,0.0252452654658065,0.0060459814369954,0.204001784592914,0.4880204758824438,0.15948666017795,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,2,2.121106342,1790.9999985233017
1945,0.441443325615636,0.7402808290104934,0.0140659949721886,0.3382141885683704,0.3733803648578702,0.0353011962482369,0.0109217211089989,0.0207915369982847,0.3418331379083655,0.3899055236271415,9.134120781371808e-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,2,1.6765002569999998,3499.9999964917893
1946,0.9970145263370164,0.9711545332419524,0.0188364773649517,0.2394753196512148,0.4225500276752096,0.0868988199689949,0.0066290180853604,0.0240105599633852,0.3252277583173411,0.5568141886886685,0.035048164942792,1.0,0.5477532620785761,0.3611770629083727,0.3668388116120326,0.9696142503699102,0.0355629117774177,0.5324035164039974,0.017090210305131,0.0,0.9968830244318688,0.0,0.0563397836033885,,,0.0,0.0609071177088044,0.4131167572604803,0.131867750889145,N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N,2,1.936574395,2916.999997766647
1947,0.574728598745778,0.7438529233031513,0.0139591044953383,0.2980376230962961,0.3771258983064253,0.0226480012839626,0.0660272169066997,0.0122879927188453,0.3526837062196393,0.4489674719680461,9.134120781371808e-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)ccc2o1,2,2.263858484,1000.0000000073344
1948,0.5887512981128633,0.7367271339322982,0.0320750608681882,0.2861126992851386,0.4035500629115072,0.0,0.0059765164146849,0.0275671166675259,0.3490464232007023,0.3945446933731243,0.0389142321660431,1.0,0.5947473808084303,0.3617867483592974,0.1861171063637529,0.9724955478112368,0.0,0.5319266917695062,0.0291014888382033,0.0552769028001076,0.7273265784886166,0.0298578373769484,0.0398889177678623,0.0321795534371031,0.0345428495674741,0.018111247749547,0.0183811598108226,0.5302440677187402,0.5363105778926756,Cc1nc(N2N=CCC2C)[nH]c(=N)n1,2,1.778662151,3199.999996706143
1949,0.5741571793585323,0.957273274885868,0.0257606049209208,0.2487627475490163,0.4829252602280531,0.0588828911346929,0.0107173167845653,0.0301213559821489,0.3472065097102483,0.4720776738624571,0.0597136026096113,1.0,0.5934150009349525,0.3574375165687206,0.1836788218703218,0.950863432809814,0.0176556469590065,0.4197553477103478,0.023372425064205,0.1151004575938999,0.856780689285,0.0540914377620859,0.0385997371841396,0.0688522913127859,0.056942298091203,0.0169229324283641,0.0348518839643575,0.4879041811675688,0.0583757999437603,CC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C(C)(C)C)O2,2,2.487627565,1000.0000006996459
1950,0.4422695548446822,0.7265060442718111,0.0104119242265286,0.2899756508597476,0.3657742701286567,0.0235816948864559,0.0088345415309479,0.0127756549743119,0.3490427777264887,0.392162514231733,0.0496900265284907,1.0,0.4796836786201938,0.3591705979291396,0.1236183824113024,0.9594537705177196,0.0,0.4108803749043552,0.0094466694204486,0.0,0.8565194240372326,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392691131043,0.4879543657917911,0.0,CCC=CCCOC(=O)C(C)C,3,1.356030959,7500.000000125899
1951,0.5736102201235649,0.9402564014756912,0.0323442665135889,0.2604741704533485,0.5420074711244793,0.0590255832975868,0.011985556047567,0.0181026178684754,0.3468283144509822,0.4034592421343282,0.0285147803335563,1.0,0.5786503709376922,0.3566712671741098,0.2598251035472527,0.9472134853892644,0.0172249343843868,0.4424462805782632,0.0293457373251198,0.1097990189645838,0.8570244582659837,0.0723985859967408,0.0372864164615042,0.3698004917524863,0.1228611257214545,0.0355704279845357,0.0348641250104215,0.4878634762594966,0.0428871036411363,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,2,2.324843242,1899.9999993475444
1952,0.5734076932227297,0.7720144486455277,0.0581444605000098,0.3116751008576087,0.5227822928138754,0.0616266582411716,0.0122698502663523,0.0272413034715035,0.3489042336682253,0.4146242870672513,9.134120781371808e-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,3,1.7542968,6379.999997824591
1953,0.4429477200928846,0.7098381045791952,0.0312357726795858,0.2831935036211163,0.5494210749690888,0.0707450846593678,0.0073889699202041,0.0376934242552464,0.3488704733455949,0.4069987044251073,0.2102886341680446,1.0,0.4837874697221347,0.3611647081775083,0.1203424253406993,0.9691687164204212,0.0060587090966886,0.4140215255662499,0.0283400082613458,0.0842686046560849,0.8571678968070867,0.0,0.0376353621790066,0.1893645007476703,0.0233258526649072,0.0,0.034876834681387,0.4878630223332516,0.0,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,3,1.6726924669999998,10001.000000934042
1954,0.5735995591994805,0.7528425372439902,0.0261367010431718,0.2798599841751223,0.5576882263294348,0.058740198971799,0.0116415258947286,0.0475692115812712,0.3491171029088885,0.4388895864049524,0.0277726847409654,1.0,0.5452498376496254,0.3569776973340623,0.1942647515261221,0.9487320714877308,0.0059250464290919,0.3766552243023237,0.0237136545679854,0.0258894014028364,0.8565868953858549,0.023540859371472,0.0382037360942518,0.3004665086125489,0.0872019391574322,0.0184970821184059,0.0348471446876124,0.4879210535484981,0.0370473145103049,COc1cc(C(=O)OCCCNCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC,2,2.188997815,3000.000002937669
1955,0.4403630278062058,0.739839939778482,0.0233258773926641,0.2836370290822441,0.3993994833628368,0.0487071835181099,0.0106896098012746,0.0371019922822408,0.3524340149541072,0.3809075229541924,0.0090982735100735,1.0,0.5578543145596327,0.3574501556476789,0.1735117299558921,0.9509627156857596,0.0060587090966886,0.3785488033177211,0.0211634130134156,0.0,0.8538130463768698,0.0103605389184842,0.0244026635579102,0.0947099841047797,0.0190096627068851,0.0060459814369954,0.0347770354930503,0.4881771434405619,0.0,COc1ccccc1OCC(O)CO,2,2.1181661430000003,1509.9999984071299
1956,0.602728752504446,0.7465639521590477,0.0634375185573744,0.2899523123574266,0.6304000647913729,0.0708877768222617,0.0661101266191473,0.0502875152222918,0.3468507106498305,0.4283968196593964,0.0587881637071108,1.0,0.6893576500583604,0.3566852840599891,0.2558347955620062,0.9472227787842604,0.0352015825430689,0.3766635948826758,0.0575564375639804,0.0779586980233016,0.8562770404305643,0.0587672263875575,0.0941008821194214,0.397388009823142,0.3367322016213446,0.0202424066234883,0.2040194061777593,0.4879708574879814,0.1497568934015924,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,2,2.321457693,3587.500002042542
1957,0.5748414933878114,0.7432540146587193,0.0155743383677428,0.3047484042038311,0.5200934036663972,0.0,0.0117987718364829,0.043134031904983,0.3490688503241963,0.4071283402069103,0.0285147803335563,1.0,0.5310159610983187,0.3565343768054376,0.1949737082308121,0.946681059948226,0.0,0.4758497779405309,0.0141304933460246,0.190080919081804,0.855661864927163,0.0417202326625536,0.0275122507670915,0.2216527901845697,0.0326556656115788,0.0276345241999154,0.0348054333188373,0.4880197775120569,0.1507656951966621,O=c1ccc2cc(CCCCN3CCN(c4ccccc4)CC3)ccc2[nH]1,2,2.859125082,500.0000000541022
1958,0.4399650297540538,0.7279684497217255,0.0049605099071636,0.2668437092480682,0.3263852656439416,0.011719501361781,0.008851615884856,0.0124033920325368,0.341845745255825,0.29920728237506,0.0465286449380761,1.0,0.467973991859375,0.3591999721501558,0.1492220471012439,0.9596008472022612,0.0,0.509801864553291,0.0045006375603886,0.0,0.8535074233925389,0.0567377275546024,0.006579731940727,0.0912074114891395,0.0239506741958061,0.0579137414039672,0.0347536471357371,0.4882434691216692,0.0,C=CC1CCC2OC2C1,2,1.814,1905.733407749647
1959,0.5740790417374855,0.937771541725596,0.0183416140462004,0.2598600721540158,0.5243357260727434,0.0118621935246749,0.0126081474188193,0.0308352895099682,0.347252869401247,0.3555856541871348,0.0686389859456524,1.0,0.490811866992774,0.3558351377607374,0.166743129895102,0.9431425080437936,0.0053748415262029,0.546745782190294,0.0166412241159461,0.0858951583658691,0.8556455922926497,0.0208601163312768,0.0186474196998257,0.2491567564329206,0.0502005168008792,0.0112819549522427,0.0348051986622191,0.4880205676475611,0.0872795156459489,CC(C)=CCN(CC=C(C)C)CCC(C)(C(N)=O)c1cccc2ccccc12,1,3.030360018,352.99999964237367
1960,0.5737018406301428,0.93520993175204,0.0224826302975118,0.2731983816131092,0.4386146305594535,0.047020697610018,0.0109823176993574,0.0191966309181015,0.3490083908543168,0.464872619613719,0.0392804520072678,1.0,0.6134713184490088,0.3571952070545876,0.1933146169834907,0.9496899546518242,0.0117922654643389,0.4188090400279814,0.0203983405470447,0.0914111896735886,0.8566868184491211,0.055133404979581,0.0320333277083017,0.0612533319278681,0.0701041921780055,0.0181379443109865,0.0348454672129815,0.48792164886633,0.0680610999631992,CNC(=O)Oc1ccc(C)c2c1OC(C)(C)O2,0,4.420972864,9.000000004966974
1961,0.5747179193093974,0.763126419533612,0.005103030542964,0.2628958840801838,0.3879157823126941,0.0,0.0663566258022935,0.0051008047451051,0.3528143056964455,0.3809323121785883,0.0072276769817108,1.0,0.6202473878658852,0.3585421998391844,0.5389532757701858,0.9558117466623538,0.0048004116184471,0.5578124610321454,0.0046299455828738,0.0,0.7167498915575241,0.0182534351379825,0.0412055465077724,,0.1174785285572153,0.0030418257338603,0.2040473007536897,0.5354241596533129,0.0957891164429916,Clc1nc(C(Cl)Cl)c(Cl)c(Cl)c1Cl,2,2.225191959,1785.0000018397568
1962,0.5741183991053596,0.7563116051482877,0.0164571745283952,0.324293412925884,0.4640941137292496,0.0235816948864559,0.0112323897193611,0.0265785195133967,0.3415600831135739,0.4636888744770888,0.0205244918101572,1.0,0.5601210081160086,0.356985046490297,0.1718322599299264,0.9487821602905424,0.006048062309157,0.4616862248206152,0.0149314847075303,0.1129762252477634,0.856616497668173,0.0160413042753415,0.0258179566038217,0.1240315899017742,0.0635546184823383,0.0045344860777466,0.0348394571994728,0.4879538354700877,0.1262581242313333,C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C,1,3.488937119,89.0000000495371
1963,0.5815749876311973,0.745598949954827,0.0250875908074189,0.3355521266878181,0.3401581854073326,0.0248148841216949,0.0106875712771358,0.0102015890562109,0.3473626057639627,0.4653567600950238,9.134120781371808e-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,1,2.619611884,333.9999998491886
1964,0.5741784971566612,0.941206140786648,0.0297986896019319,0.0315775443940017,0.4912357058049343,0.0326887160952503,0.1359127835778967,0.0146687638973043,0.3468430827998487,0.4361960702507088,0.0357384911880792,1.0,0.7184826446808444,0.3570784711268203,0.2608099065924193,0.8463990030495795,0.0159353717681372,0.5542286249194017,0.0300461557802481,0.0468537340731906,0.8557270725247837,0.0385466625757683,0.0439885154491129,0.2061478921947172,0.0498418839463487,0.0334963092247097,0.2040017897775788,0.487932994073801,0.1087095776509943,O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2,2,2.54509301,999.9999993596057
1965,0.5742296426013824,0.7373846668957337,0.0012826857222035,0.1172349084798201,0.4981188643787145,0.0,0.1356846499781917,0.0375115368572885,0.3524240717313824,0.3100847551334263,0.0442273261011912,1.0,0.5033500113468548,0.3570405864902561,0.1821336336965945,0.8492430359940887,0.0,0.5320490374842562,0.0193387331405685,0.075215607547645,0.7117735723653202,0.0145902112202397,0.0201217849071941,0.2225306007923797,0.0391923478606474,0.0130272794573251,0.1745105859802255,0.5355399780611151,0.0518990911214542,CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1,2,1.976040917,3800.000002444534
1966,0.5815749289906422,0.7301463332564545,0.0250875908074189,0.34677750377614,0.3397011527746409,0.0248148841216949,0.0106874957333653,0.0102015890562109,0.3473598246578399,0.4357609798782011,9.134120781371808e-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)c1,2,2.271785415,744.0000001192129
1967,0.4434572179025984,0.7829375086578519,0.0343395554147944,0.2980298248240952,0.5458467845342819,0.0708877768222617,0.0142892095884534,0.0241997010826053,0.3488520695799912,0.4543421653811565,9.134120781371808e-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)c4c65,3,1.593642662,10000.000010994863
1968,0.4422718818535807,0.7508198413816534,0.0227755893822126,0.2757879484577413,0.459919541895928,0.0371303743192227,0.0115745973380605,0.0164210811358595,0.3473584110152151,0.4046833423990817,0.0838774673998598,1.0,0.5089579856771738,0.3568483640714343,0.1827313523051277,0.9480591971643414,0.0117990747112911,0.5811120684900166,0.0206641403710421,0.0,0.8556561510645428,0.0469690843461599,0.0173484248636783,0.2592407979767955,0.1284971402685741,0.052740744934071,0.0348401437897552,0.4879408538068807,0.0,O=C(O)C1CCc2cc(C3CCCCC3)c(O)cc21,1,2.762316709,450.00000031816177
1969,0.4406847161540059,0.5095735160954057,0.00730814149132,0.2908832313232042,0.312211514660581,0.023439002723562,0.0660639382511647,0.0321750704936079,0.3524254269887923,0.329577513820918,9.134120781371808e-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,1,3.158962751,119.99999988498017
1970,0.99652285485605,0.9361508087448126,0.0113541439854312,0.2758497608863219,0.4040892244557159,0.032587057488373,0.0109982192897807,0.0101390340728975,0.3532138127829592,0.5007680090394232,0.0194215811479027,1.0,0.6922058393583134,0.3571349238458912,0.2599971936548251,0.9496709572522,0.0119117249191058,0.5675321449866082,0.0103015391246565,0.0,0.9966162742317944,0.0450245389521894,0.0304938499440133,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608762957976162,0.4131886642929199,0.1832604949270201,Cc1ccc2nc(C(F)(F)F)[nH]c2c1,1,3.502043252,63.00000000824598
1971,0.5749603310503673,0.7634055323563751,0.0164136265563451,0.1126355094097794,0.4795569825817537,0.0118621935246749,0.1358737063770924,0.018423908302665,0.3491621377490271,0.3782742936392886,0.0379892600421372,1.0,0.6030909572728901,0.357164436636497,0.2459159028065289,0.8450220535224097,0.0,0.5202943132512229,0.0250354699089455,0.0700138318983132,0.8556426249573688,0.0517125387116118,0.0265507790624295,0.2608270420791906,0.1429479096401262,0.0608074027765324,0.1745125526139294,0.4880207362069506,0.1225655763351915,O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1,2,2.171,1999.2673476952566
1972,0.4422705955511381,0.7281737919618972,0.0104119242265286,0.2747014910311285,0.4405851483354608,0.0235816948864559,0.0091390679546394,0.0127756549743119,0.3470455455220078,0.4119672079199249,0.1065369047799759,1.0,0.4454680994001113,0.3588628357861931,0.1128000238114136,0.9578424161178212,0.0,0.4144692404995663,0.0094466694204486,0.0243809785274503,0.8565238943811427,0.0,0.0123559655874106,0.0887223103552697,0.0190096627068851,0.0,0.0348392994720789,0.487954276644691,0.0,C=C(C)C(=O)OCC(CCCC)CCCCCC,3,1.4054975790000002,10000.999997593082
1973,0.4395831434146597,0.4998472771394976,0.016017735901344,0.3121948409659542,0.2013510263114029,0.0252681807945478,0.0050314257805393,0.0237443960008886,0.3524658694710767,0.2562336492744079,0.0095658209163945,1.0,0.5201014065300962,0.3627057387914165,0.0884443820327621,0.9765915329280712,0.0,0.6964515909343005,0.0145327849715342,0.0578070073658518,0.711167085656972,0.0,0.0111721407005745,,,0.0,0.0347445026299712,0.4882608856720065,0.0,OCCCO,3,0.881312694,10001.000002215831
1974,0.5956287178611654,0.7098932753915289,0.0113541439854312,0.2982178371485325,0.2469459154093756,0.0,0.066027021779939,0.0103709377474063,0.3548215227624614,0.3460795009226092,9.134120781371808e-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]c1,2,2.289014927,526.9999996846802
1975,0.442293206841464,0.7078249329695854,0.0140659949721886,0.3176989057839788,0.3329006366812471,0.0353011962482369,0.005114459999963,0.0261332512556642,0.3491259584092886,0.3963413328577846,0.029998971518738,1.0,0.5249311953998944,0.3626192325084288,0.1192457734740852,0.975858095817768,0.0,0.4100004380122748,0.0127619834413893,0.0289035036829259,0.8565321057711671,0.0,0.0185129083781767,0.0258174941318504,,0.0,0.034841248791206,0.487939659871992,0.0,CCOCCC(=O)OCC,3,1.461356485,5052.999996339582
1976,0.581580680758824,0.7407535251046983,0.0254953581820701,0.2272989693911641,0.4241796012621492,0.0239002950862021,0.2091794058079517,0.0242307691091567,0.347328514411893,0.4283512843204948,0.0097486974477096,1.0,0.7095123256807219,0.3572392202673898,0.2146667291602231,0.9500144280884528,0.0048868076169572,0.3755314272447024,0.0231317684668019,0.1579977998102442,0.9952010782475814,0.011912857576339,0.0366672772943003,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.5908965426164374,0.4852873638642229,0.1564772902476842,COc1ccc([N+](=O)[O-])cc1CNCCBr,0,4.160061658,20.000000021673486
1977,0.1357347824344472,0.7100550740031896,0.0,0.3154041044640213,0.3327143809122252,0.0,0.0101114300520568,6.257541731269304e-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,3,1.275580645,7222.999993591245
1978,0.5732472627427356,0.7299415285032468,0.0170589283239969,0.3153932278053493,0.3723120682229067,0.0118621935246749,0.0109696249436533,0.0059087712177403,0.3491466891768889,0.3325862642066042,0.0292568759261472,1.0,0.5419926743607152,0.3572124557071149,0.1784560917533137,0.9498917561255804,0.0,0.527617835571313,0.0154774519135791,0.0773092171141717,0.8556417959260136,0.0115556796277628,0.0116742297457509,0.1177017679324843,0.0190096627068851,0.0060459814369954,0.0348050423214077,0.4880211469127586,0.0915847854611476,CCCC(=O)c1ccc(N)cc1,1,3.288494087,84.00000008859107
1979,0.5732469100004056,0.711622385820905,0.0103010748431283,0.3542204099177011,0.2987411711330998,0.0,0.0109570746369612,6.257541731269304e-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)cc1,2,1.921113366,1284.9999997023583
1980,0.5759856625695565,0.9361550596312108,0.0245531384231675,0.2690757729486991,0.3729507836206603,0.0244962839219488,0.0066910799781306,0.0285311833275108,0.349088208723868,0.372811621332603,0.0484803835295788,1.0,0.6335518595653682,0.361115948644803,0.1703984939280895,0.9691635806804147,0.0055595223406923,0.5239934911232484,0.022276898762594,0.0249872344322208,0.8556515883460747,0.0149541498338411,0.0246871121814641,0.0268512759476997,0.0217606316467063,0.0038476390257247,0.0348063929209108,0.4880122509694397,0.2078375839379541,CC1=NC(C(C)(C)O)=NC(=O)C1,3,1.3507544,7499.9999982363515
1981,0.5736000071387004,0.9349737161044258,0.0164255032759951,0.2695865311897537,0.4428963636609099,0.0243535917590549,0.0660273669371556,0.0302891070363233,0.3530190938347444,0.3543093050806805,0.0581377397694748,1.0,0.5793282478939472,0.3572164332296648,0.1601062881974761,0.9497388861537596,0.0060587090966886,0.385300037666173,0.0149027495914225,0.0528631719455289,0.8536011012239468,0.0161929921688284,0.0248578230474487,0.1124406476432928,0.0326348087563877,0.0052359735152472,0.2040017853848898,0.4882128413222176,0.0673155513968558,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,2,2.719900518,518.0000000938065
1982,0.5763206104939418,0.7432081492362509,0.0307092381084344,0.2839868445734448,0.5049974342692761,0.0463723883333125,0.0089742396144647,0.0395883124053655,0.3417617798403318,0.4219627317768903,0.0573039725219291,1.0,0.6188059201664504,0.3591568798737177,0.1901219714858322,0.9593937889495008,0.0119220905913562,0.3680814059511026,0.0278622869560532,0.0542193706370654,0.8566372232282748,0.0167359490870049,0.04635542303195,0.1617883067286205,0.0355349626767267,0.0102347602491933,0.034850172457423,0.48790064202614,0.1600408576144951,C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1,2,2.546652068,981.0000010907972
1983,0.5818480605631289,0.9409875612753158,0.0489558383974346,0.0309083744218752,0.4894894137889239,0.0451881100194175,0.135983073487675,0.0380816596049291,0.3454250604869128,0.4993518918360545,0.0466971620818418,1.0,0.7180955463880645,0.3574001814363002,0.1948457407806363,0.8447495008005742,0.0356875526967672,0.4926211318979175,0.0474273091359709,0.1377086740911751,0.9953582606190164,0.0109013470455134,0.061976409586192,0.114405388191972,0.0512502846513989,0.0045344860777466,0.1745503908158673,0.4852275402298791,0.1703473376733901,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],2,1.994225368,3500.0000038891126
1984,0.4429374504052226,0.9356453849073194,0.0312357726795858,0.254021874406765,0.5499669494480711,0.0707450846593678,0.0077167414003925,0.0382018140883105,0.3488704733452433,0.3984449732647319,0.1925493177497947,1.0,0.4837874697221347,0.3604893844109953,0.1203424253406993,0.9658273140266574,0.0053748415262029,0.4109667506990294,0.0283400082613458,0.0842686046560849,0.8571519739200576,0.0,0.0375263760449283,0.1403048728133226,0.0072535438822354,0.0,0.0348765976904107,0.4878635337449282,0.0,CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC,3,1.876786395,6251.000005967818
1985,0.5732457403353954,0.7268590917206009,0.0207129990696569,0.2684439927851052,0.3154004750684419,0.0235816948864559,0.135572813344083,0.0246987351339715,0.3491097053842306,0.4122079692289568,0.0192231771562905,1.0,0.6775642232992325,0.3625434588686231,0.1472090146043337,0.8507846097150954,0.0059970441622643,0.4115070960635277,0.0327292972468166,0.0251673370741379,0.8565191650561588,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.1744982623293019,0.4879543254234014,0.1191400822826849,CCOC(=O)[C@@H](N)CS,2,1.474842479,4999.999999076906
1986,0.4400869341843638,0.7120847565690451,0.011662938696332,0.3565449240677985,0.3204701572930655,0.0243535917590549,0.0106867498739657,0.0124118755421647,0.3526843357688706,0.356668556829087,9.134120781371808e-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)cc1,2,1.88978826,1599.9999998317944
1987,0.5732472550281382,0.7518559107995869,0.0103010748431283,0.2939934855445458,0.3404179848404486,0.0,0.0661104907195309,6.257541731269304e-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,2,1.91307174,2400.0000017089833
1988,0.4422700299135229,0.7281728238139922,0.0104119242265286,0.3162300862158932,0.397764698654709,0.0235816948864559,0.0109505250545651,0.0127756549743119,0.3470690584684116,0.4120076772227685,0.0197823962175663,1.0,0.5049650571239144,0.3572504126260785,0.1933714693909945,0.950065038000394,0.0,0.4146100649719857,0.0094466694204486,0.0524705134128119,0.8565237793019151,0.0063445084526332,0.0123224836475134,0.0795086175865266,0.0160333704833553,0.0069812980203296,0.0348392809064203,0.4879543369062695,0.0,C=C(C)C(=O)OCCc1ccccc1,3,1.40424514,7499.999993308303
1989,0.4422934909465441,0.9390221145136776,0.0307844573328846,0.2623333465573905,0.5312089761007639,0.0497644647164967,0.0121240608937722,0.0215831932869713,0.3471808868693798,0.4131737061643073,0.1160113844885568,1.0,0.4917331717514486,0.3565244124125532,0.1673729207533479,0.9464746011857108,0.0112998879552949,0.5804465740378806,0.0279305328568093,0.0,0.855660274359758,0.0293040293040293,0.0230698122336085,0.1709662865947042,0.158203903742003,0.0090689721554932,0.0348420100737987,0.4879320106335141,0.0,Cc1cc(C(C)(C(=O)O)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.7553771459999998,6999.999993238325
1990,0.5762256593076189,0.9368581777267156,0.0273402086343751,0.2659755628742086,0.5723765233392604,0.047020697610018,0.0660699182912211,0.066634332480914,0.3473322956406893,0.3724679916214957,0.0375115899470802,1.0,0.6647903865826018,0.3572407968075506,0.228297762967299,0.9497327777445334,0.0057442031551818,0.3832105715047402,0.0248055889800829,0.2702283997287428,0.8557263793862243,0.0639250156675896,0.0667184297966232,0.2899340398885259,0.0517089281207467,0.0422628887540648,0.2040105909807716,0.487993909923157,0.1496536103145387,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1,3.5053461510000004,166.00000015038333
1991,0.4422636827920703,0.9354250971365172,0.0104119242265286,0.2659800626634723,0.382128603304771,0.0235816948864559,0.0096117492194248,0.0122672651412479,0.3415933836786596,0.4770209834458065,0.0579548632381597,1.0,0.4835546276133731,0.3585024584331048,0.1379731622325373,0.956186699575234,0.0055595223406923,0.4181447220276256,0.0094466694204486,0.0,0.8553790551952091,0.0,0.0120514757409482,0.0228454435617018,,0.0,0.0348391919824718,0.4879544273012778,0.0,C=CC(C)(CCC=C(C)C)OC=O,3,1.385637251,7499.9999995694825
1992,0.5771457982076826,0.9365869902727372,0.0268453453156238,0.2648215169460641,0.4726875338970083,0.0126340903972739,0.0118090406841467,0.0052246875684245,0.3253208432707577,0.379309459974147,0.0773713700616424,1.0,0.5270978948163731,0.3565942330302398,0.1875257633957659,0.9468402226702388,0.0,0.5126499643216097,0.0243566027908981,0.048677497658882,0.7234357884704622,0.0132215227408378,0.0173471288833754,0.1361109917613831,0.0635546184823383,0.0045344860777466,0.0347354215532277,0.488312052228998,0.102511517436721,CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,1,3.511325447,86.9999999982474
1993,0.4413985689183659,0.755398772177557,0.0067578534808685,0.3244015408347007,0.4264196050458324,0.0118621935246749,0.0116994244447327,0.0059087712177403,0.3491644558379836,0.3498098906907695,0.0205244918101572,1.0,0.4585317409137727,0.3567224855057458,0.2276556869592822,0.9474450044691384,0.0,0.5337121579179684,0.0061313553995079,0.048677497658882,0.8556469079117848,0.020597102299143,0.0059329746043822,0.17228093735484,0.0823457121221682,0.0122172715355769,0.0348050519948767,0.4880211586737085,0.0,Cc1cccc(C(=O)c2ccccc2)c1C,2,1.630824604,4920.000002714599
1994,0.5743313977651614,0.7457456260182769,0.0177398602505987,0.307875473477457,0.5266773545623538,0.0235816948864559,0.011315213880795,0.0512544701694471,0.3491381843677255,0.3548587967395592,0.0379892600421372,1.0,0.5523682193004095,0.357028805425875,0.1848219679088984,0.9490223335085134,0.0,0.3778275211990082,0.0160952569098974,0.1674973461058896,0.855657097348673,0.0459499049643091,0.0338657489468402,0.2564300847578704,0.0431878877343735,0.0289664506554546,0.0348070742588185,0.4880090393173949,0.1456142934694042,COc1ccccc1N1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1,2,2.880246353,500.0000004781351
1995,0.5761642123749227,0.765582458711744,0.0217185613333597,0.228743152934273,0.401235902404204,0.0,0.2091795126557446,0.0097176174564247,0.3488746654139043,0.4549850104741308,0.0491308074672149,1.0,0.6891166827148242,0.3596188367546715,0.1987458660740269,0.960759161273819,0.0,0.4990718695308651,0.0197051058709433,0.0513411378087719,0.855901687415836,0.0182534351379825,0.0312769270829672,0.0228454435617018,0.071686106072974,0.0030418257338603,0.5908965424450026,0.487970760632892,0.1849933709286572,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,2,2.609980444,641.0000005208974
1996,0.6027236701619045,0.9409942799163468,0.0821829410716759,0.0322133790746889,0.5982628073565238,0.081854973360758,0.1359168701132809,0.0346949250697077,0.3455204503940943,0.4561033901418697,0.0073150520623366,1.0,0.6939284150764954,0.3559383301358911,0.2849679144351342,0.8461920827780706,0.0265342223587658,0.5323934133467498,0.0775740378225965,0.0265388823119662,0.8557428444763946,0.060694842927619,0.0804609613432328,0.4606006083282552,0.2030736007178143,0.0263969085447315,0.1745517035023755,0.4878459508073252,0.1493116894324039,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1,3,1.766058461,10000.999994807571
1997,0.5747317497895963,0.7294938776174951,0.0221619588669609,0.3508590351151916,0.3203385613453064,0.0118621935246749,0.0096628204310562,0.0110722843636215,0.3473831282947254,0.3744448063618901,9.134120781371808e-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)c1cccnc1,2,1.4202937080000002,4640.00000436115
1998,0.5740453023845176,0.938913824676324,0.0197034778994041,0.2533664182554876,0.5243655510183949,0.0362157852837298,0.0118725056702281,0.0417222219334349,0.3490963138556308,0.4343888611581826,0.1048597143747431,1.0,0.5087508529087347,0.3563127979354025,0.156758784710805,0.9454749591791364,0.0170440911104767,0.4290612959561527,0.0178768341085828,0.0258894014028364,0.8566174717264518,0.0089724899003046,0.0253914749503825,0.1574135797763053,0.0217606316467063,0.0291956522927966,0.0348413404851296,0.4879404038077636,0.0469728991726038,CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.719791116,734.9999991774949
1999,0.4403619200989974,0.7098614168150574,0.0182703537283002,0.0492696329948147,0.4095967865209188,0.0509065519674674,0.641128448084135,0.0469867397059875,0.3545165968066527,0.4227678887739733,0.0483947592632376,1.0,0.6486260326555263,0.3674017422212677,0.2459948068440805,0.4907699901647059,0.0460747242090255,0.4415454809391291,0.0165765701047035,0.0,0.8541308387191632,0.0,0.0675528268571947,,,0.0,0.139968803957937,0.4883120968524103,0.0,C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O[SiH](C)O1,2,2.038556172,2751.000002323253
2000,0.442496691677066,0.958642966942806,0.0399453670896098,0.2372637445769397,0.547527804929236,0.0725742627303536,0.0104542638408646,0.046624697659551,0.3488572971885603,0.3947489601360513,0.1332831535004857,1.0,0.5159195496723784,0.357969153419603,0.1618111363967527,0.95352634194742,0.0352163808599633,0.4230691824660404,0.0362421651909987,0.0798683376910345,0.856754747294384,0.0954387587243982,0.0359098011459935,0.3070926319627872,0.1149198582152532,0.0756240031942998,0.0348560484737398,0.4878976159469873,0.0,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,2,2.15892209,2999.9999986739986
2001,0.5760509947139603,0.7582236859426638,0.0233140006730141,0.1179912566775223,0.4829689067992355,0.0364649911756295,0.1356451423903714,0.0351544857332034,0.3491252858153858,0.3689628842698017,0.0773713700616424,1.0,0.5765480317170025,0.3583051239073974,0.1588508765677873,0.8493940415774334,0.0,0.4623178094010238,0.030240117813976,0.0561790697707233,0.8556665878403593,0.0205878422962592,0.0316566727076323,0.2128286112662315,0.1035216651109652,0.0463303505301184,0.1745016979078235,0.4877251751183251,0.0568347050514335,CCC/C(=N/OCC)C1=C(O)CC(C2CCCSC2)CC1=O,2,1.917,3940.1821691920977
2002,0.5737797999047032,0.7288012607592252,0.0095251291593261,0.2650669026302045,0.3954119268891389,0.0,0.13591411857159,0.0223633927328082,0.3485113346590253,0.3346625897624339,0.0777371231242726,1.0,0.5652221156693455,0.3617183791572533,0.1473631777498681,0.844418131185351,0.0,0.612381641307707,0.0316948330669348,0.0528631719455289,0.5932016834122993,0.0,0.0245249350884797,0.0354520174338669,0.0366313342828796,0.0,0.1745211413320498,0.5356405449167467,0.1739663743060271,CCC(C)NC(=S)C(=S)NC(C)CC,0,4.588118509,6.000000004121291
2003,0.4421556502120509,0.9378604643509184,0.0140659949721886,0.0244049757859761,0.4529348768370002,0.0336788742236962,0.1391476247508625,0.0185604064735928,0.3516178485069404,0.4594187606064061,0.0277482026646801,0.8598746764181778,0.7743424694832581,0.3574677937980579,0.25180904880406,0.8417290443778404,0.0067472271147498,0.5416476272198256,0.0344605879923133,0.0433893516920389,0.8545986011690799,0.0161929921688284,0.051317127741285,0.082294637961315,0.0239506741958061,0.0052359735152472,0.2040105899812772,0.4881260635254747,0.0,CCOP(=O)(OCC)SCSc1cc(Cl)ccc1Cl,0,3.978026664,37.99999995972054
2004,0.3458309526856074,0.9375292357181956,0.0,0.2463344548234563,0.4374658440910969,0.0,0.0663141465172233,6.257541731269304e-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)cc1,1,3.26043911,167.99999996743412
2005,0.6024258445486479,0.7275147366348331,0.0278231952334765,0.2878222150586227,0.4253642965746679,0.0118621935246749,0.0096650849698222,0.0352668525298418,0.3491596605950738,0.4441019951004464,0.0192231771562905,1.0,0.6566773582712002,0.3583369908384802,0.2250500701113842,0.9556179508249476,0.0059863973747327,0.5360317421414906,0.0252437995007273,0.0785581194665064,0.8556668283574302,0.0225375006214616,0.0398520351746607,0.0726730077223788,0.0111169181904751,0.0093815146918894,0.034805238108385,0.4880202217398161,0.3996190212180124,CC1CN(N=Cc2cccnc2)C(=O)N=N1,3,1.56948963,5853.749998217945
2006,0.5748380656747789,0.7058326074674958,0.002565371444407,0.3392769294309015,0.2680811909648863,0.0,0.0004472594135646,0.0452078911730665,0.3524415397288256,0.2153798951615274,9.134120781371808e-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,2,1.761396882,1770.000001027734
2007,0.4414558266816475,0.7051351207926374,0.0109622122369801,0.3019991493214612,0.3345352372290951,0.035158504085343,0.0040509370523721,0.0266455493787441,0.3524258177424204,0.4077934484667,0.0402970957861286,1.0,0.5066633932679988,0.3637439134257675,0.0991380878824326,0.9816688914678124,0.0064280707256675,0.5260425777933904,0.0099459420628221,0.0867105110487778,0.8545965160678782,0.0,0.0193359885063384,0.0193631205988878,,0.0,0.0348143064517348,0.4881618622321868,0.0,CCOC(OCC)OCC,3,1.322049363,7060.000007740262
2008,0.4416124742425513,0.9585308915273668,0.0215245749124091,0.2382362207036204,0.5100973141321483,0.0363584774466237,0.0660278793941649,0.0225790976438279,0.3472381826724233,0.3394370728593208,0.0958527820724832,1.0,0.5324216311176804,0.357488087682739,0.1852253193171618,0.951055913131157,0.0055595223406923,0.5262682023450697,0.0195291032847829,0.0737938331775037,0.8558162340144413,0.0994774743531389,0.023359874261315,0.2430607945340445,0.1001130100746311,0.0743247065540408,0.2040017881308263,0.4879714739205923,0.0,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,3,1.559783378,9999.99999967964
2009,0.5880146217996505,0.9361368322801858,0.0232150280092638,0.2683732948499174,0.5176973820028649,0.0354438884111308,0.011582996280377,0.0298553740432532,0.3488958993775791,0.3877472652090907,0.0695639580695584,1.0,0.5562293211423035,0.3568626532077688,0.1830238114136045,0.9481558414191372,0.005497857406268,0.3753229429000664,0.0210628401070382,0.0730162464883231,0.8558566392467064,0.029081678048021,0.0320307795139982,0.1667132397214366,0.1146871420312425,0.0104719470304945,0.0348180445971057,0.4879707863475175,0.0970976042687292,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,3,1.691349121,7500.000006594687
2010,0.442272174603401,0.7130456374191245,0.0104119242265286,0.3015741928697822,0.432721467717317,0.0235816948864559,0.0109697468434641,0.0060968568336358,0.3491257033143353,0.3947223660744975,0.0773713700616424,1.0,0.4738125491029075,0.3572192130417765,0.1534107102517292,0.9498799474778558,0.0,0.4435725469964369,0.0094466694204486,0.0280895348853616,0.8566100164174019,0.0125062767852494,0.0125670120137876,0.1130132454711673,0.0140064392381388,0.0060459814369954,0.0348393240849182,0.4879543115396906,0.0,CCCCCCCC(=O)Oc1ccc(C)cc1,2,2.16572459,1599.9999987465765
2011,0.59596232211341,0.9368266611380416,0.0283220174587778,0.2666023831412051,0.5233265262848527,0.0460870040075247,0.0660694939851879,0.0406861633553023,0.3528719099284226,0.406045392288438,0.0567350975505118,1.0,0.707864515130518,0.3567606461314074,0.239322854298305,0.9474519897668756,0.0057442031551818,0.3790751315467854,0.0256963775794256,0.0455362232165648,0.8558324395171839,0.0780986549907057,0.0596504520485288,0.1865124238068356,0.0856223703230987,0.0334125268629522,0.2040105840711425,0.4879859163536303,0.1436717128618241,CC(C)OCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.615184894,999.9999989245341
2012,0.4422520218653969,0.7069455370200163,0.0147667214315406,0.2273826038095459,0.204328640270571,0.0244962839219488,0.2091793445872726,0.0166470768721958,0.3472448454013676,0.4101388336046744,9.134120781371808e-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,1,2.9814842980000003,144.99999991431682
2013,0.5769659833034095,0.935418815632706,0.0167263801737959,0.0260122400435223,0.3828812550731334,0.0219008117552745,0.6409743050406758,0.0220742717992956,0.3252496696089115,0.3916985853473815,0.0580527228568976,1.0,0.593779690379137,0.361808766528791,0.1488070171739821,0.4905685207516713,0.0084974401027339,0.4702313655135387,0.0151757331944469,0.0858965422512135,0.8535457013772643,0.0,0.0259837863618164,,,0.0,0.1399236569493515,0.4882797866118564,0.0821147372221175,CCO[Si](C)(CCCC#N)OCC,2,1.732225546,3730.0000041740836
2014,0.5732473753941731,0.7457162192513708,0.0207129990696569,0.3352788290037765,0.3572963385119124,0.0235816948864559,0.0109182250747856,0.013284044807376,0.349046478289825,0.4234896358855726,9.134120781371808e-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,2,1.715558259,2910.0000027597225
2015,0.5744167861275347,0.7586101736820301,0.0118569251172826,0.1188458583018952,0.5216741523886284,0.0126340903972739,0.1356458454722088,0.0681219510002483,0.3526657409499891,0.3417861282656051,0.0240132426254404,1.0,0.620366062981548,0.3574195003689699,0.2064464834735314,0.8492502693453622,0.0,0.496236303000205,0.019845189561969,0.2146234187681729,0.7138870776590415,0.0470167940075019,0.0409388217995155,0.2371005193545993,0.0737783374074686,0.0296156424732595,0.2040017910649976,0.488312009333322,0.1555642966005081,OCCN1CCN(CCCN2c3ccccc3Sc3cccc(Cl)c32)CC1,1,3.284139495,210.00000003712572
2016,0.5740794616016036,0.7400506492498168,0.0195926285160038,0.3200588540526209,0.4003163194677721,0.0126340903972739,0.010976517445262,0.0251354783948393,0.3524334781894823,0.31729168927555,0.0205244918101572,1.0,0.5466225998117162,0.3571793379444346,0.1453721401500119,0.9498076752665736,0.0,0.4755180459317694,0.0177762612022054,0.1070253057093176,0.7128415114552419,0.0154168328399009,0.0187040546622098,0.0968676159916614,0.0239506741958061,0.0052359735152472,0.0347353193072634,0.4883121530407656,0.1748571165473054,CCN(CCO)c1ccc(N)c(C)c1,1,3.564147754,53.00000004481352
2017,0.5732465128113697,0.9351925835905788,0.0263188107444723,0.2625370386035418,0.2707471917108931,0.0252681807945478,0.0064060133332807,0.0293436126776298,0.3524658694710768,0.2929091497666465,0.0184810815636996,1.0,0.5846302179521182,0.3613895488300762,0.0902550797682356,0.970379053157878,0.005497857406268,0.6935390440548257,0.0238788814856054,0.0,0.7111717822635049,0.0,0.0167286945266552,,,0.0,0.0347445194280297,0.4882608856720062,0.1498137213460184,CC(N)(CO)CO,3,1.021712153,10001.000007772049
2018,0.4422694348366194,0.7078262551281668,0.0104119242265286,0.305221708934393,0.3660883733957653,0.0235816948864559,0.0065761779823512,0.0127756549743119,0.349120487508112,0.3895674223731622,0.0773713700616424,1.0,0.4669148854654289,0.3613749536214062,0.1070075998095087,0.970156620205098,0.0,0.4102537364742274,0.0094466694204486,0.0280895348853616,0.8565174289165557,0.0,0.0123559894840127,0.0364448412033468,,0.0,0.0348392676791761,0.4879543671691582,0.0,CCCCCC(=O)OCCCC,3,1.361143348,7500.000004750035
2019,0.4421773364768746,0.9376490459278424,0.0140659949721886,0.0285485676274265,0.4361191510367074,0.0336788742236962,0.1359080194298293,6.257541731269304e-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)Oc1ccccc1,2,2.368466372,1149.999999543406
2020,0.57695684827476,0.9419723601735812,0.067677507472436,0.0304559157963826,0.5437795874587296,0.0769542413893878,0.1359904588091421,0.0629313228656167,0.3462991283278734,0.4712219402258137,0.0251403970326668,1.0,0.7865298323315353,0.3586569285484827,0.2463481309660145,0.8450254480388629,0.0356770784378567,0.3930092498618532,0.067423358057506,0.0271096853185327,0.8559579682994451,0.0626523206144892,0.0976018524290713,0.1112627312754254,0.077236367292861,0.0281610550844547,0.1745591155029786,0.4878885983430772,0.2509542136809692,CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.797488211,7499.999995088237
2021,0.9956566904983049,0.9363813089932002,0.0446327124448227,0.11595447015159,0.540201750869665,0.0702736400823283,0.1356455143003547,0.0558142420498032,0.3471904317398231,0.4301295199500026,0.0635058479857055,1.0,0.7835413342786324,0.3571093423863665,0.2653231639458044,0.8493474844191232,0.0454658421706953,0.4439972638248707,0.049582442844058,0.0207670701090875,0.995193967325526,0.1717616636855399,0.0694873055463587,0.095341603264422,0.2741067457857214,0.1509421401740696,0.2040017926880889,0.4132594141469435,0.1316946354390657,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.615547404,11000.000004629243
2022,0.442269571705506,0.7078518428631697,0.0104119242265286,0.3019963361730921,0.3652811890157224,0.0235816948864559,0.0082458925464085,0.0127756549743119,0.3417158302827229,0.4121402495834272,0.0576803150518898,1.0,0.4796836786201938,0.3596653550520662,0.1236183824113024,0.9617404318280331,0.0,0.4139836508299429,0.0094466694204486,0.0265811120099755,0.856519423527169,0.0,0.0122504398035025,0.0267339716560422,,0.0,0.0348392691249625,0.4879543658646667,0.0,C=CC(=O)OCCCCCCC,2,1.577879709,4499.999996100362
2023,0.4423084420107894,0.744091945510544,0.0140659949721886,0.2922910199517033,0.443546305731704,0.0353011962482369,0.0661216057298488,0.019454453114988,0.349102376710087,0.456145127018292,0.0292568759261472,1.0,0.6655409419607988,0.3574547940870958,0.2522163113303919,0.9505819750726584,0.0059250464290919,0.3955343878902414,0.0127619834413893,0.0265388823119662,0.856542481895983,0.0181055276248427,0.0366514389779577,0.1102156358072921,0.0562755487149115,0.0045344860777466,0.2040193859430341,0.4879380352044948,0.0,CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.811441222,481.000000479208
2024,0.5743385823200458,0.7522883021037288,0.0093232249252756,0.1188467761857048,0.5080525800282878,0.0118621935246749,0.1356458197984593,0.038342781700877,0.349118599339779,0.3455240245356086,0.0531787773437739,1.0,0.5565860836611461,0.3572102920588758,0.1951335929244306,0.8492502859335377,0.0,0.4940210524984608,0.0175463802733427,0.1238931052065271,0.855642902984826,0.0346455476809275,0.0270960552947923,0.2796323273903581,0.0841173820100242,0.0187328758866676,0.1745017015944797,0.4880210061474327,0.1072724369330609,CCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,1,3.0725182610000004,299.99999992386967
2025,0.5798353010345034,0.7042646049049442,0.011651061976682,0.2877418661697619,0.2393144360165433,0.0,0.0060793060284565,0.006170181927118,0.3418121131005232,0.26394999828838,0.0389142321660431,1.0,0.5734579813760039,0.3617219317151498,0.107887967298992,0.9720354124633622,0.0,0.5823120243060784,0.0105709308381674,0.0,0.8585603097265869,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0348997446774719,0.4858984920380791,0.1894812671319534,CCC(C)N=O,2,1.971644888,930.0000002329281
2026,0.4425066750871684,0.7400305074228934,0.0399453670896098,0.261532543008203,0.5284890468026698,0.0725742627303536,0.0094233376777118,0.0476414773256791,0.3488424082298783,0.3902923115765193,0.1332831535004857,1.0,0.5086524571051066,0.3589162557606795,0.1405941006926636,0.958175414811942,0.0238654747577756,0.4054527875874129,0.0362421651909986,0.1641369423471195,0.8566475166298843,0.0361698529618354,0.0353683937817417,0.2840779498127094,0.1030180193811008,0.0316912782441449,0.0348565271601193,0.4878947177323084,0.0,CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CC(=O)CCCCC(=O)OC,0,3.969914438,43.999999981167335
2027,0.5741211831931217,0.7518189624422162,0.0195609572636037,0.3097009382360885,0.4462204264129741,0.0237243870493498,0.0112118334488984,0.0301907727856153,0.3488779299175523,0.3681016366230883,0.0394734512273189,1.0,0.581879454895872,0.3569952840994776,0.1846760655607587,0.948861838909832,0.0,0.5055441285719624,0.0177475260860975,0.0816021877400204,0.8558229212829801,0.0277486717965912,0.0256650975123688,0.1329922818822454,0.0540394116935326,0.0244280720757775,0.0348148761008935,0.4879708648402361,0.1457290149973787,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,2,2.318864568,1181.9999991285513
2028,0.4401397054381759,0.7520097611337451,0.0099210198143272,0.2487509996319242,0.3891128982769263,0.023439002723562,0.0090987929020742,0.024744208647761,0.7043035497327931,0.3221969879321001,0.0550680298340149,1.0,0.5163339811206057,0.3601715219799097,0.1900615128184775,0.96434063829962,0.0,0.5095647989687314,0.0090012751207772,0.0,0.8536709010504105,0.2451317677918564,0.0133767410660189,0.1043724112209101,0.2107316604915282,0.2744922039787691,0.0347633012410175,0.4881935376783184,0.0,C1C2OC2C2C1C1CC2C2OC12,1,2.8931644380000003,209.99999979061283
2029,0.5744081761109914,0.7515693055713677,0.0118569251172826,0.3089294151418193,0.5273842258597835,0.0126340903972739,0.011633111618209,0.0681219510002483,0.352706887120519,0.3269066759231116,0.0190403006249754,1.0,0.5198094578750286,0.3568584540085521,0.1784505126180314,0.9481486451482368,0.0,0.4924106880756094,0.0107577090928682,0.164288744619897,0.7138681499871363,0.0268199345157409,0.0280749016391918,0.2597906901060833,0.0447712474836367,0.012091962873991,0.0347353574797339,0.4883119959815456,0.150295969238812,OCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,2,2.194936726,2410.000001091872
2030,0.4422611106470064,0.5063098201342278,0.0104119242265286,0.3432453442915663,0.2363822512865371,0.0235816948864559,0.0082053006051608,0.013284044807376,0.3415462183338384,0.4765259812134661,9.134120781371808e-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,1,2.841531023,123.99999990167329
2031,0.5760757399150076,0.937799156293879,0.0858647241631861,0.248555153823346,0.6531717424043629,0.1807573636589734,0.0087152174752928,0.1766560645373248,0.3489997070341449,0.4223141341846366,0.2644832032253054,1.0,0.5576257141158161,0.3599209615466222,0.1308476715162184,0.9631404020400716,0.1009974700791426,0.4161318596396854,0.0779044916578365,0.1943965993975377,0.8568041146572813,0.0347119811141444,0.1078124795366776,0.2287070711573507,0.4099544086328304,0.0130272794573251,0.0349103142066767,0.4876986480878156,0.0435494083012206,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,2,3.004,829.3838061280502
2032,0.6024207669061539,0.7129204925322429,0.0503454145964884,0.2703393708665169,0.4230265818536365,0.0,0.1358645121280415,0.0112550859434878,0.34730183064104,0.3496895854263574,9.134120781371808e-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)cc1,2,2.5002218330000003,750.0000006608122
2033,0.575640155980589,0.9389113098053912,0.014184762168689,0.2668122059182384,0.4719244012897113,0.0126340903972739,0.066027427438715,0.0293090664417496,0.354696272433904,0.3549850275649412,0.0085390544487978,1.0,0.6182882037550533,0.3569120722491419,0.2685743036364116,0.9483824203538996,0.0056825382207575,0.506308996986758,0.0128697401267936,0.1236207666174343,0.7184081226314982,0.0937348093008138,0.0262277670379216,0.2150857734746931,0.0596824975372054,0.0427845253200288,0.2040017861187614,0.4883121135256991,0.134830799636617,OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCN21,1,3.1534276360000004,200.00000015273258
2034,0.5956815735122809,0.7539062835264467,0.0301431144717828,0.3251584818829402,0.4369268095882979,0.0235816948864559,0.0117526706238422,0.0232093011224943,0.3491449125619078,0.477055868877808,0.0103079165089854,1.0,0.6692888308714852,0.356471599457381,0.22278393742251,0.9463331543581408,0.006048062309157,0.4301451946606054,0.0273486467556257,0.0471268450854866,0.8565248580141861,0.0220989586662641,0.0391991209386412,0.1048201100092691,0.0391923478606474,0.0091875655461438,0.0348394261442921,0.4879536839305842,0.2990821641552187,CCOC(=O)NNc1nncc2ccccc12,1,2.8635155130000003,317.99999990945867
2035,0.119487242647061,0.7033420263260504,0.0,0.2587860988264333,0.204328640270571,0.0,0.1355729367694432,0.0053696592341029,0.3521601520351289,0.198707271391956,0.0377457108392592,1.0,0.4516183269953444,0.3617693682289648,0.1069264756462154,0.8507575882368811,0.0,0.7317715294298911,0.0139365313122968,0.0,0.4292176765390134,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.1744982609487159,0.7930089969707421,0.0,CCC(C)S,3,1.241168935,5175.999994839477
2036,0.4422688432047137,0.7078135224805608,0.0104119242265286,0.3201038882850717,0.2920513742951754,0.0235816948864559,0.0054170813081825,0.0127756549743119,0.3490252010708789,0.3892634190324571,0.0394734512273189,1.0,0.5048191033865701,0.3624055509651959,0.1143505040082547,0.974901310224328,0.0,0.4102139512744163,0.0094466694204486,0.0280895348853616,0.8565170987491248,0.0,0.0121095152378122,0.0213118718430335,,0.0,0.0348392484957453,0.4879544252477072,0.0,CCCOC(=O)CC,3,1.065013176,10001.000001822813
2037,0.574044059534262,0.7405959057222871,0.0012826857222035,0.1140047152044251,0.439171413746493,0.0,0.1358735875340591,0.0116318172057131,0.3548287664846732,0.3127023141762962,0.0288805333961865,1.0,0.5904843221251379,0.3572707047909215,0.2487515010151852,0.8450320541744542,0.0,0.5491495573592358,0.0113072681884305,0.1292042932791218,0.7118656603783085,0.0397855049107556,0.0201170143692963,0.1744246805232565,0.0299713482818298,0.0460654049428806,0.204001787141187,0.5355849680692195,0.0826234961621005,Clc1ccccc1CN1CCc2sccc2C1,2,2.170843265,1779.9999985006202
2038,0.5815922410302059,0.9375185680722236,0.0371464201587521,0.2645470286878268,0.3957272439819479,0.0360116945027766,0.0070867043844884,0.0296965019161522,0.3472199194828268,0.4819114235706575,0.0389142321660431,1.0,0.6908912265015072,0.3607056219381497,0.1589856999232743,0.9673571726361442,0.0164327273323824,0.5126485377071613,0.0337026993049693,0.1129494795652535,0.9952011857008558,0.0,0.0425221927991651,,0.0048356959214902,0.0,0.0349618065902009,0.4852861194082326,0.2574955345252684,CNC(=O)O/N=C(\C)C(C)(C)[N+](=O)[O-],0,4.194,12.999283910040313
2039,0.5747749866821714,0.7629736894830995,0.0466280013460282,0.2519060171011977,0.6162402833005645,0.105760896581817,0.0119083506015846,0.0908185501666864,0.3488567885549701,0.4287458085915268,0.0554439055853811,1.0,0.5840742720590999,0.3566232517535068,0.1955869107577081,0.9470056342044508,0.0239164929046684,0.3751291091735311,0.0423052746897505,0.2140942703260329,0.8570479692681606,0.0987041015737468,0.0710754214571465,0.5005358169353347,0.3746795353852923,0.0526251849196487,0.0348807894436933,0.4878610582574542,0.0600863025045061,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,2,2.803,999.0478476311863
2040,0.576104924509478,0.9352066916230192,0.0178705041667491,0.1174083386898827,0.4763330832770296,0.0238309007783555,0.1356753559563315,0.0526874806184331,0.3490675514207272,0.4922412578275076,0.0858602049747544,1.0,0.6076216290679679,0.3612131746341208,0.1359161516262896,0.8490024576281957,0.006048062309157,0.5421252244195347,0.0343887502020437,0.161945493736605,0.8568471815033685,0.0,0.0459801605689301,0.0196684514230847,,0.0,0.1745115347343311,0.4876757533401252,0.1781477643996593,CCCCN(CCCC)SN(C)C(=O)ON=CC(C)(C)SC,0,4.446619172,12.500000000656021
2041,0.5747514718293922,0.9378030042554972,0.023310041766464,0.2605717075448994,0.4517736105513664,0.0,0.0110105120704845,0.0051008047451051,0.3490224568089603,0.4034626861443326,0.0476466162820331,1.0,0.5461543164739002,0.3573614679175031,0.1923992975632986,0.9506968798478118,0.005497857406268,0.534234808235545,0.0211490454553617,0.0773378355508102,0.8556610761825145,0.0457486943639503,0.0186525712284685,0.1933215058974736,0.0831011431271958,0.0165008063554046,0.0348054062558861,0.4880198901573334,0.1334339246636193,C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0,4.208301586,14.999999990506112
2042,0.5769655119566941,0.7107040817523143,0.0094182386824758,0.3304522399260374,0.3198848875664945,0.0,0.0109363121740418,6.257541731269304e-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#CCc1ccccc1,1,2.647142073,264.00000012960066
2043,0.5760725881798978,0.7316217552798188,0.0200676973020051,0.119173242337543,0.4231472734026563,0.0238309007783555,0.1356642774891451,0.0247690083596165,0.34901592409634,0.4819021034440774,9.134120781371808e-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)cc1,2,2.587,669.6483275375591
2044,0.995656348168494,0.7396882494976734,0.030578594192284,0.338875017917397,0.4561242234441313,0.0344440473825803,0.010735670869215,0.0181966705395549,0.3490352315799914,0.3973634136291275,9.134120781371808e-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)ccn1,2,2.5962082840000003,661.9999996832648
2045,0.996982077853583,0.9389156514354368,0.0338961578811932,0.2544771331142902,0.5784870567571961,0.1240570061114391,0.0111906699855226,0.0307886021084729,0.3253474666792775,0.5461039949761636,0.0567656856925115,1.0,0.6968479947308664,0.3572319487541837,0.2530280618181965,0.9499383850057282,0.0533514189952339,0.4114868462048077,0.0307537580144034,0.0509198608394165,0.9970846379884346,0.1311589052827075,0.0712615323899016,0.2698459227335757,0.1178751661590699,0.154796493679799,0.0609034947576546,0.41303347801535,0.0286725611846114,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)c1,3,2.034583541,5000.000001328154
2046,0.4395916771191768,0.7528850241188031,0.016017735901344,0.319168845065893,0.4561529396204152,0.0252681807945478,0.0118331882414339,0.0103867997195363,0.3542811874544636,0.3387040456601999,0.0504321221210816,1.0,0.481660402953753,0.3566797938822307,0.1898604895382414,0.9472370225876438,0.0,0.5893736749083675,0.0145327849715342,0.0,0.7124186006529472,0.0362110552496854,0.0116381945490663,0.1958811211944211,0.1256954949941451,0.0090689721554932,0.0347446692741882,0.4882607460758712,0.0,Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O,2,1.86463274,3501.000001578057
2047,0.4425990630333851,0.7087146322623002,0.0208238484530572,0.3109096524825884,0.4183754427323555,0.0471633897729119,0.0085914737215877,0.0254887345313112,0.3488618910084916,0.4333781860936118,0.0584224106444807,1.0,0.5267123638910837,0.3593532969464281,0.1428510199222158,0.9601410786506408,0.0118500928581839,0.4131499775298723,0.0188933388408972,0.053162224019951,0.8568338532646369,0.0,0.024741662186292,0.0652486465361437,0.0048356959214902,0.0,0.0348577324731827,0.4878635227125464,0.0,CCCCOC(=O)/C=C\C(=O)OCCCC,2,1.790281359,3700.000002174586
2048,0.5739608623883334,0.9423489708888018,0.0257606049209208,0.0212401872812524,0.4802844596396441,0.0544032134348342,0.1429071298184627,0.0405304475345989,0.3468056414446859,0.4689438038032563,0.0277482026646801,0.8676062858144834,0.7824051581469404,0.3574577948672158,0.2150765449832448,0.8269885320047875,0.0166177671373325,0.447917118279423,0.0414324455379752,0.1976617228768551,0.8551630034718046,0.0132021622020601,0.063941566407252,0.0845762194576071,0.0239506741958061,0.0052359735152472,0.20400179363819,0.4879416592227191,0.0595436766469569,CCN(CC)S(=O)(=O)c1ccc(OP(=S)(OC)OC)cc1Cl,1,3.889690432,50.00000002135544
2049,0.5763661038619514,0.7099347947204697,0.0129020764464854,0.3713421323059418,0.204328640270571,0.0128832962891735,0.0056320763608154,0.0111003665248645,0.3518026819031592,0.2598525561199403,0.0205244918101572,1.0,0.6044361641641572,0.3619667471823719,0.111167602587507,0.9737160190471218,0.0,0.6201266298246543,0.0117059679244266,0.0,0.7288304516252196,0.0,0.0114894539067745,,,0.0,0.0347618983473472,0.4877002451728155,0.2243244807356318,CC(C)=NO,2,1.343666235,3312.9999966054547
2050,0.5732468581866661,0.7098695985555943,0.0103010748431283,0.3623245462921375,0.273497521298272,0.0,0.0106772166037647,6.257541731269304e-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,Nc1ccccc1,2,2.067082048,798.0000004862446
2051,0.5740453599517161,0.7500441079817947,0.0160494071537441,0.1140045267847251,0.4681699134372156,0.0244962839219488,0.1358736081114614,0.0228282107731481,0.3473583558644606,0.4226470896504045,0.0281384378035956,1.0,0.6769867319337877,0.3572424500418267,0.2606198087616663,0.8450319473461144,0.0119220905913562,0.5606579063250023,0.0247050160737055,0.1005725738238321,0.8556563347698275,0.0380587484243416,0.0315866675104485,0.2192673158214458,0.0835286088292904,0.0460654049428806,0.2040017884375696,0.4879528291411412,0.0705615038856637,O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1,2,1.944203393,3500.000000503484
2052,0.5769042634028765,0.7450240564907644,0.0567113363289059,0.3356438398495127,0.5343933598442557,0.0588828911346929,0.0109686150021919,0.0469089991447865,0.3488291549005083,0.470431618726221,9.134120781371808e-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]1,1,3.2970631110000004,200.00000008475214
2053,0.5741337645622411,0.9410152663436852,0.0558522536075535,0.031597528619762,0.5203512733755584,0.08031117961556,0.135922352316124,0.0637131800882637,0.3454840116640605,0.4613880512636988,0.0610360120050549,1.0,0.7310729804828384,0.3572487424093166,0.238675935479888,0.8462391836044832,0.0549458723737835,0.5215664532060151,0.0627718611375513,0.0207670701090875,0.8561543756448158,0.1349602280765273,0.0681361339559034,0.1038713239578815,0.1392017962204495,0.1427529034332522,0.1745533111440884,0.4878450295688598,0.098940339222861,CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,3,1.617440243,10001.000005497128
2054,0.4421495867890299,0.7078252566572801,0.0140659949721886,0.05467141225393,0.3331048155923832,0.0336788742236962,0.1356942255740402,0.0253081867370363,0.3491196278584772,0.5171630264832474,9.134120781371808e-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,1,2.901,259.98941027509335
2055,0.5755703436188468,0.939080091846495,0.0325620063738395,0.117240707012916,0.4559997374980536,0.0371303743192227,0.1356452337558257,0.0395300057025101,0.3417508258330687,0.4473382957386271,0.0479622861404309,1.0,0.6477877892509233,0.3597047391105617,0.1753068212576902,0.849371398241881,0.0113612389009357,0.578127559718862,0.0386307717174619,0.0481345406657507,0.8556662064352667,0.0181218493140371,0.0373262577966986,0.0568320383334082,0.0546796674505108,0.0027206916466479,0.1745016972197627,0.4880063603037675,0.1306814477484553,C=CCSC(C)C1(CC(C)C)C(O)=NC(=O)N=C1O,1,2.833764522,417.0000000644153
2056,0.5752494748790788,0.7301463332564524,0.0163027771729448,0.345733884656205,0.3397011527746409,0.0357957728587655,0.0096644159416386,0.0112589689847476,0.3473598246578392,0.4716885343739481,9.134120781371808e-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)c1,3,1.44128146,5000.999999366474
2057,0.442296864869925,0.7298700209799965,0.0153724341336922,0.2838973239956808,0.3893931277021324,0.0353011962482369,0.0109070080854806,0.0256248614226001,0.3491779072975712,0.4187653742643452,0.0090982735100735,1.0,0.556542761963841,0.357267388144812,0.223320208298105,0.9501185675728052,0.0,0.4180939033959198,0.0139473069808372,0.0,0.8565403421055886,0.0167359490870049,0.0187109522025633,0.0997711613064773,0.0190096627068851,0.0122172715355769,0.0348413721414054,0.4879394581680241,0.0,O=C(OCC1CO1)c1ccccc1,2,2.1016569030000003,1410.000001142202
2058,0.5760722902020079,0.935206733470108,0.0200676973020051,0.1130727366055296,0.3999457452389551,0.0238309007783555,0.1357761596766108,0.0278756838022882,0.3490082770983811,0.4818325468788076,0.0445068053643114,1.0,0.7139957427097068,0.3622658562830415,0.1895428633791796,0.8479181860356954,0.006048062309157,0.545496172078681,0.0363822488820243,0.0308318529378149,0.8568393009940021,0.0411818340187519,0.0382524342629406,,0.0190096627068851,0.1624456717869424,0.1745148538363615,0.4876759106784591,0.1718953752174242,CNC(=O)O/N=C1/SC(C)(C)SC1C,0,5.3610000000000015,1.0206046555071788
2059,0.4395847701321955,0.7033535022454656,0.016017735901344,0.2871640446433846,0.238286411496581,0.0252681807945478,0.0059395338975467,0.0232360061678245,0.352450652307626,0.259514729562448,0.0287893285198262,1.0,0.5061179535012578,0.3618713930955793,0.089630327803794,0.972514704645826,0.0,0.6902031958488061,0.0145327849715342,0.0289035036829259,0.7113699726292851,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.0347445309335686,0.4882608670347157,0.0,CC(O)CCO,3,0.954787394,10000.999995523807
2060,0.576655156196493,0.9356460017064442,0.034189116965894,0.0283944263846692,0.5009253565005074,0.0447984470781475,0.6409608522613728,0.0323044465888784,0.3524240978428141,1.0,0.1197218624515112,1.0,0.6322071091659678,0.3615484590088387,0.1486540006656055,0.4911276222185267,0.0089808708801662,0.4984761204763177,0.0310195578384008,0.0,0.8555029294240892,0.0,0.061285125128979,0.0479932923847291,0.0145070877644708,0.0,0.1399261023459459,0.4877820718937783,0.1988116658075325,CCC(C)=NO[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC,2,2.17971083,2462.9999995256144
2061,0.4422722823957219,0.7508665603788439,0.0104119242265286,0.3178592120502761,0.4045581900052214,0.0235816948864559,0.0113898463014985,0.0060968568336358,0.3491556146452989,0.4273763942702837,0.0292568759261472,1.0,0.512167990599307,0.3568910268687518,0.2191811315916402,0.9482848874915204,0.0,0.4485306542519015,0.0094466694204486,0.024338748829441,0.8566167099386206,0.043832437092494,0.0126953471051196,0.1393785566223715,0.0615483608011545,0.0179323220401807,0.0348393155072419,0.4879543516636995,0.0,CCCC=C1OC(=O)c2ccccc21,2,2.007507885,1849.9999988037498
2062,0.5751920805854203,0.7613579217779769,0.0068884973970189,0.3194409513692287,0.5138919301445316,0.011719501361781,0.0112637990734936,0.0361594207434476,0.352465869471077,0.3583284561222791,0.0307410671113289,1.0,0.5059818208164681,0.3571463575092382,0.1861808476863245,0.9495777033321878,0.0,0.3842158892270347,0.0062498877534526,0.0535412712912972,0.8536017782642759,0.040358322975741,0.0213466818482893,0.2671215798757976,0.0661023255532077,0.0292503500379137,0.0347526609921289,0.488240190379836,0.1053325386337977,CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1,2,2.69709228,700.0000006759933
2063,0.442334123317728,0.9381447892186188,0.0171697777073972,0.241599357347794,0.510245769176686,0.0354438884111308,0.0104065469359108,0.0181134609416756,0.3488463321599954,0.3901079142133685,0.1250183167908167,1.0,0.4759075340301016,0.3579713469197781,0.1549539019387505,0.9535401775503276,0.0,0.4125240748958418,0.0155780248199565,0.0798683376910345,0.856605502382476,0.0837482488758132,0.0183311820415543,0.2810017696039887,0.0872261808612092,0.0762350189769111,0.0348439438288773,0.4879130693801291,0.0,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,2,2.537182923,999.999999861429
2064,0.6057668084630208,0.7122210607099078,0.0110691027138304,0.2289972831238829,0.371413791999727,0.0,0.2091795028416367,0.0193747825076058,0.3529466513999674,0.3262051632929433,9.134120781371808e-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)cc1,1,2.73177159,422.9999999416496
2065,0.5895682368559851,0.9349707934160894,0.0103010748431283,0.227255776594562,0.2693948746824149,0.011361178304875,0.2091793570725953,0.0309574701214504,0.3524437865333862,0.380916732796995,9.134120781371808e-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,2,1.7203092130000002,3199.9999965367642
2066,0.605771600683451,0.7296047089494955,0.0281478255705774,0.3487259513439827,0.3993929781233188,0.012180793724421,0.0106887938164672,0.0243516839953922,0.3473235654288895,0.4248044400433666,9.134120781371808e-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-])cc1,2,2.067,1664.316073166663
2067,0.5775850404571303,0.4884415295041567,0.0197193135256042,0.6056179368711798,0.0971598494714073,0.0,0.0007611979960006,6.257541731269304e-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,2,1.4141580230000002,1620.0000007346237
2068,0.581580480273985,0.7404324683763991,0.029850155387082,0.3240136579635566,0.4003347447143787,0.0248148841216949,0.0109224153172901,0.0168175853990803,0.347333693265477,0.428367318015528,0.0199652727488814,1.0,0.6580792543192753,0.3572365894090438,0.1903369467662267,0.9499939796517204,0.0048868076169572,0.5244364223579826,0.0270828469316283,0.1060482329086632,0.995200932861082,0.01366484520812,0.0303975958389982,0.1010351369553435,0.0239506741958061,0.0052359735152472,0.0349593841178955,0.4852873741406761,0.1768610417393533,CCNCc1cc([N+](=O)[O-])ccc1O,2,2.286674329,1014.0000000475309
2069,0.4403215367038877,0.7388696592580294,0.0233258773926641,0.2599721980335998,0.3459884351721033,0.0487071835181099,0.0065322367964257,0.0484260292313369,0.3545279674260749,0.357904780128134,0.0361190704168532,1.0,0.5788640637965758,0.3614230717963832,0.1576239384078101,0.970325416954113,0.0121174181933772,0.5037133404418677,0.0211634130134156,0.0,0.8535350727220319,0.0537727358979157,0.0251593484365261,0.0554854058182344,0.0575264994862477,0.034651022771037,0.0347756283169123,0.4881891019483956,0.0,O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12,2,1.863745051,1999.9999992850026
2070,0.5735995282864195,0.9352010673961676,0.0127714325303351,0.2649369408253225,0.4112681605786503,0.0126340903972739,0.0109675412304659,0.0236103088956472,0.3528043639024047,0.2860678522701657,0.0573956441768839,1.0,0.4954698727073697,0.3572397076674358,0.1397227458528454,0.9500147981996064,0.0,0.6013325180884617,0.0115874355704818,0.0528631719455289,0.7113022292741877,0.0063445084526332,0.0120969113889765,0.0627364584610337,0.0029014175528941,0.0069812980203296,0.0347353522472338,0.4883121884067033,0.0813820915551788,CC(O)CNC(C)(C)Cc1ccccc1,1,2.7725668710000004,350.00000029322746
2071,0.5749501528523553,0.7374969050062516,0.0233140006730141,0.2810632914447052,0.4375535092722786,0.0362157852837298,0.0110139392079815,0.023328518034415,0.349122996906999,0.3838009796756951,0.0477382879369879,1.0,0.5910517285854273,0.3572006994132414,0.2020032529863482,0.9497846449968388,0.0,0.3806414949340855,0.0211526373448752,0.0280895348853616,0.8556686262052698,0.0345443220781745,0.0248852027225961,0.1493775408110715,0.0779874486819142,0.0195119005595859,0.0348085925611946,0.488005017183497,0.0729269895606333,CC(C)Oc1cccc(C2CC(O)=NC2=O)c1,2,1.987642062,2400.000001730685
2072,0.4394221435455117,0.9352011852553602,0.008008867950672,0.259781271201443,0.4132195930296203,0.0126340903972739,0.0107139633255719,0.0119034857091006,0.3472964311068069,0.2678143559450438,0.0693810815382433,1.0,0.4275380812356322,0.3578512011319688,0.1240900681983306,0.9530035138749964,0.0,0.583518514041269,0.0072663924857671,0.0547929050857623,0.7110168170666094,0.0270780175251474,0.0056306219731782,0.0943843721947564,0.0575264994862477,0.0346690579548461,0.0347353168381686,0.4883122378339867,0.0,C=C(C)C1CCC(C)=C1CC(C)(C)CO,3,1.6198130780000002,5000.00000113324
2073,0.1405358693860725,0.7280711699022342,0.0,0.289029334602032,0.3724783011076846,0.0,0.0112661048249627,6.257541731269304e-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)cc1,2,1.5920412819999998,4099.9999970288645
2074,0.4437651178058153,0.9378678110375468,0.0296799224054316,0.0307392066029136,0.524861643765984,0.0557996044339642,0.1357306272866729,0.0253081867370363,0.3489883269569897,0.5705479266093219,0.0482058353433089,0.82321876360012,0.6917803736745956,0.3565310733402213,0.231474613064529,0.8698207244997532,0.0133485723954359,0.4081648947576859,0.0304520392952712,0.1015494783141939,0.8581009817777658,0.0295157405124193,0.0636393391269742,0.1470527437361779,0.1035216651109652,0.0080127677993056,0.2040193826807634,0.4877339238848818,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCCl)OCCCCCl)ccc12,1,3.673666797,99.99999998741521
2075,0.4394278869077752,0.9583505197016984,0.008008867950672,0.2331962957849252,0.4667540542113213,0.0126340903972739,0.066565199779618,0.0090585054102922,0.3530197721903586,0.3664079245934536,0.0139523939277424,1.0,0.6374606666887278,0.3569769666603452,0.3537163800630041,0.9485927515416748,0.0093239388712672,0.6111805906339387,0.0072663924857671,0.0439456013476431,0.7122038650403292,0.0219780219780219,0.0344259092423561,0.1595779029699106,0.0222338363809502,0.012091962873991,0.204042643760836,0.4883122072058726,0.0,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,2,2.794259525,594.9999994249132
2076,0.5747167568441955,0.7513856241941825,0.0135592549337872,0.3295123543176148,0.4855050659767371,0.023439002723562,0.0117048633634622,0.0194751806925854,0.3524453594506457,0.3504161653341752,0.0103079165089854,1.0,0.5345153133705874,0.3568236025526938,0.2199172359788523,0.9479694018146736,0.0,0.3745219425504198,0.012302221583664,0.0492483006654485,0.8537534360976566,0.0452217267158209,0.0193713452728589,0.2737097596082467,0.0989220627280905,0.0277998834197327,0.0347669023607662,0.488171594853601,0.0581277103811304,COc1ccc(-c2cc(C)[nH]c2-c2ccc(OC)cc2)cc1,2,2.2121372740000003,1800.0000010242584
2077,0.4404141034895847,0.9356418447367868,0.0109622122369801,0.0270382242469133,0.3974153363667593,0.0328512176329117,0.6409655433927473,0.0349432491466918,0.3524254054127892,0.5148403384076932,0.0491341348384037,1.0,0.6012473482652141,0.3627449576087148,0.1455036057283457,0.4909027247775656,0.00873915549145,0.4864314812397372,0.0099459420628221,0.1388755486000107,0.8539496654733882,0.0,0.0329007805595848,,,0.0,0.2040017837702909,0.4882797866118584,0.0,CCO[Si](CCCCl)(OCC)OCC,2,2.164441238,1648.9999983031473
2078,0.5737967644751671,0.7614873860658211,0.0230408361210633,0.3246612049289258,0.470946325876895,0.0237243870493498,0.0113418989031954,0.011754967018168,0.3489050810480358,0.4047560765439542,9.134120781371808e-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)Nc2ccccc21,3,1.7197753,5000.0000010224785
2079,0.5747186928987704,0.7143222819200322,0.0160652427799441,0.2885136968191163,0.4980148514547649,0.035158504085343,0.0109543672387451,0.0179500111933933,0.3548424281829117,0.3696260744707205,0.0193148488112453,1.0,0.5566600735976598,0.3574423559351649,0.2296698473669928,0.950901519000635,0.0,0.3841710171320841,0.014575887645696,0.0536485676304989,0.8541531615989987,0.0230495558237507,0.0270266178695555,0.2052124143362737,0.0321901399666966,0.0184349696508546,0.0347724501260452,0.4881888042207418,0.0525748809960181,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,3,1.631952178,7499.999993450239
2080,0.439755359328404,0.9388901570409628,0.024026603852016,0.2619838410617502,0.4934681906588516,0.0379022711918217,0.011985923373006,0.0155489118706482,0.3544952102289385,0.349885069297131,0.0182982050323845,1.0,0.5076095847951614,0.3566516391608492,0.2362267620930039,0.9471127092423628,0.0053748415262029,0.5967237036586069,0.0217991774573013,0.0236892679203112,0.7125479922861447,0.0329670329670329,0.0175574856790349,0.2935214420400368,0.0527029892150538,0.0181379443109865,0.0347539500835186,0.4882607461240783,0.0,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,3,1.69028398,6250.999993407968
2081,0.5747184159237639,0.7432960005837685,0.0235238227201646,0.2869208919963055,0.4594058808487993,0.0362157852837298,0.0113489773758965,0.0162971983125401,0.3473289923838888,0.4044263284788871,0.0285147803335563,1.0,0.5910517285854273,0.3569724530423581,0.246426421491785,0.9486635285394897,0.0117990747112911,0.4307566844364866,0.0213430074890896,0.0795379690333354,0.8556747323062616,0.0360874483861355,0.0250173797090357,0.2121652342727754,0.1084841805237515,0.0138461507350752,0.034840543876931,0.4879383783481044,0.0675192716804878,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,1,3.632487917,59.49999993979725
2082,0.5755812447670314,0.9378822865620348,0.0202418891902056,0.0242832556944518,0.4130075299724457,0.034206145297391,0.139154854824917,0.0440164996708038,0.3513564022907204,0.4574525998354072,0.0295314241124171,0.8641787252064657,0.7277111100725486,0.3624353885629861,0.1616036863044687,0.8417353043762624,0.0066715834648809,0.4152550279276229,0.0309764551642391,0.0597353566207408,0.8542582020986413,0.025165482069133,0.0460084396273855,0.0277427029091172,0.0072535438822354,0.0174748457620926,0.1745780058780237,0.4881084706942576,0.1740765456616722,CCN1CC(C)OC1=NP(=O)(OC)SC,0,6.4018759360000015,0.1000000000816265
2083,0.442155632713709,0.9390094707148978,0.0140659949721886,0.0296150751142377,0.4244487086556333,0.0336788742236962,0.1357859082356098,0.0134201716986649,0.3252507640317464,0.4476273921110763,0.0197823962175663,0.8514703183454506,0.5933521528380961,0.3565896285779666,0.2036709518676594,0.868188477896264,0.0075394442534882,0.5365809025828217,0.0162856270541118,0.0,0.8546003972538637,0.0044862449501523,0.0267216478149322,0.0507457316745642,,0.0069812980203296,0.1650809683907056,0.4881261002821748,0.0,C#CCOP(=O)(OCCC)c1ccccc1,1,2.818275119,361.99999998749735
2084,0.574147982412631,0.7479667360529406,0.0184524634296007,0.3153615850386042,0.4379046311440476,0.0354438884111308,0.0109825167634414,0.0256834351528663,0.3488849862303855,0.4116176428812382,0.0292568759261472,1.0,0.5910517285854273,0.3572047614539688,0.2020032529863482,0.9498143666172268,0.0,0.3940419572851452,0.0167417970223235,0.0832601366526176,0.8558543690313799,0.0278117339610775,0.0255774860926774,0.1526838713254333,0.0562755487149115,0.0087483713277916,0.0348180160459136,0.4879711635868995,0.0784371580428665,CCCC(=O)c1ccc2c(c1)OCC(=O)N2C,2,1.82378526,3499.9999973768467
2085,0.5749422224624714,0.710365483479013,0.0220629862032106,0.3328568284136776,0.2987700250050758,0.0354438884111308,0.0051543152381443,0.0185386688250783,0.3489077106500415,0.4898800196276062,0.0095658209163945,1.0,0.7277846665169796,0.3624747016459081,0.2774913413041439,0.9755539234666492,0.011973108738249,0.4967100822809919,0.020017600258616,0.027187367914746,0.8573423841948792,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0040557676451471,0.034866738313729,0.487942489101572,0.1539752173012786,O=C1CC=NC(=O)O1,2,2.1239361480000003,850.0000005017358
2086,0.5771440719572734,0.7488366428796983,0.0188364773649517,0.1132899392939707,0.3222772138117117,0.0,0.1358627506086696,0.0052028101922406,0.3253208432707576,0.389363183594842,9.134120781371808e-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)=C1SCS1,1,3.313076619,75.00000005473623
2087,0.5818332350056765,0.9382163428344842,0.0341574457134939,0.2569992525048469,0.4677849650557532,0.0243615874488421,0.01174653600655,0.0100163783928855,0.3468509033428516,0.4667716374366726,0.0766292744690515,1.0,0.6261547830535111,0.3567415632666569,0.1902499676248321,0.9476443669496863,0.0097736152339144,0.5245311458653925,0.030990822722293,0.0508776311414073,0.9953575404881873,0.0779603670909431,0.0361815437818562,0.0595162889840309,0.088255949006193,0.0527665077439557,0.034977555599289,0.4852275402294217,0.1264197711875198,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,3,1.5694644269999998,7499.999999545364
2088,0.5742235251303638,0.7516480436013138,0.0098735129357271,0.2854707408932733,0.5532585715928913,0.023439002723562,0.0116697591937579,0.0453457923487375,0.352722407204703,0.3499847978937119,0.0374300409808614,1.0,0.519946733875966,0.3568920282048076,0.1971689407393445,0.9483042308885872,0.0,0.3750379861438713,0.0089581724466155,0.0821443723099485,0.8537613758827522,0.0453941662638755,0.0280037549398122,0.4024932129527158,0.1014178258656448,0.0424952134264645,0.034764932687027,0.4881801311502947,0.0875873131639215,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,2,2.632027847,1000.0000003572999
2089,0.995655803612377,0.7273989979330256,0.0244541657594172,0.279188757070056,0.4113608313495449,0.0227245460207992,0.0071628422456494,0.0306936206087322,0.3418333344447955,0.4089367798811702,0.0563790003980231,1.0,0.6825214149537069,0.360789056554918,0.1498798163704746,0.9674214920390009,0.0126115002130391,0.5795280698456546,0.022187101524757,0.0264315859727644,0.9949610264669836,0.0063445084526332,0.0372901423962711,0.0671923186465598,0.0072535438822354,0.0222143542724669,0.0608287533690747,0.4132596133462792,0.2510850941109032,O=NN(CCF)C(=O)NC1CCCCC1,0,4.069776062,18.500000009714295
2090,0.4428782743794146,0.937854760665345,0.0177200657178487,0.0307421271139574,0.295765875021368,0.0448711045117825,0.1357303998265827,0.0216241393385331,0.3512769620635886,0.5239212053816578,9.134120781371808e-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,2,2.222081345,840.0000001503324
2091,0.9965236081502076,0.9391301029086035,0.0311803479878857,0.2545528018065898,0.4834785985123679,0.0570833414103219,0.0114407389666655,0.017366575494553,0.3417476992163781,0.464573746131554,0.0261105550174352,1.0,0.7510073459199231,0.3569225816949312,0.2607923608655809,0.9484550427856344,0.0289496388421564,0.5827638622296012,0.0282897218081571,0.0,0.996618177099338,0.0191382596021669,0.0468196710010593,0.1548175403563992,0.0345428495674741,0.0130272794573251,0.0608763440440332,0.4131882616594773,0.1095279630852542,O=NNC1C=CC=CC1(C(=O)O)c1cccc(C(F)(F)F)c1,2,2.540255765,900.0000000450221
2092,0.574044923932403,0.9388814451632714,0.0197034778994041,0.2651745166681113,0.5062563471268207,0.0362157852837298,0.0114661686144856,0.0427390015995629,0.3491517561540037,0.4409037156219177,0.0367796170432253,1.0,0.538563750404631,0.3569764730955576,0.1918299031669181,0.9486996761990344,0.0114845687697843,0.4156495131675355,0.0178768341085828,0.0286317194552897,0.8565259020747864,0.0153169983529379,0.0258335941789107,0.172472293310741,0.0217606316467063,0.0311697608694625,0.0348412943431034,0.4879404151836055,0.0550134286929142,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,2,2.447971251,1210.0000004871206
2093,0.4440356389803603,0.9398486099327013,0.0251786456580692,0.0333539979420062,0.4054684258449228,0.0424399056824544,0.1358612629263513,0.0198531053407251,0.3457693803643235,0.5122258879343259,0.0861037541776324,1.0,0.5626491756811854,0.361059681477477,0.1208666925517467,0.8475005950008802,0.010321898159035,0.5831991688931594,0.0258544207180186,0.0,0.8554523097479304,0.0,0.0301538378964738,,,0.0,0.1745527661211835,0.4879404676799116,0.0,CCCCCCCCCCOS(=O)(=O)O,2,2.087178723,1949.9999991447805
2094,0.5732468997331945,0.711622385820905,0.0103010748431283,0.2187814535877579,0.2987411711330998,0.0,0.4200407863942761,6.257541731269304e-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)cc1,2,2.621992,523.000000167359
2095,0.5815799104446426,0.7404151293495327,0.0310338684455353,0.3372591850685391,0.3730324259033545,0.0239002950862021,0.010701333147198,0.0122266648788392,0.3473342889555692,0.435874461342125,9.134120781371808e-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,2,1.873519519,2250.0000003567943
2096,0.6024052799402566,0.7584496926049016,0.0268493042221738,0.2899940029357061,0.3775963146837248,0.0230528101395801,0.0092304311463364,0.011246848780105,0.349145913071742,0.4323213785706959,0.0294397524574623,1.0,0.7107149718834174,0.3587686413404697,0.2402304380882359,0.9574991073677548,0.0058633814946676,0.4443176175495238,0.0243601946804116,0.0,0.8572794969102964,0.0453041312915208,0.0325274027948758,,0.088255949006193,0.0134603658483737,0.0348578596178153,0.4869003691940368,0.3133600218223619,Cc1onc2c1C(C)N=NC2=O,2,2.217883837,1000.0000008976806
2097,0.5736075767575117,0.936140237936794,0.0262871394920722,0.2475693269344243,0.3827145327984492,0.0363584774466237,0.1356103660027602,0.0339522227466499,0.3472358723709839,0.4238041506446257,0.0364443961853925,1.0,0.7149080986286228,0.3612280310262549,0.1861022165983869,0.8506234199202597,0.0224972981827767,0.5531847707189442,0.0517232089940913,0.0251673370741379,0.8558272330277998,0.0,0.034791429047511,0.0213118718430335,0.0239506741958061,0.0,0.174507068658508,0.4879123641897541,0.0944044043957885,CC(C)(S)C(=O)NC(CS)C(=O)O,2,1.757861067,3900.0000038549515
2098,0.4422927460007513,0.9381358071351672,0.0307844573328846,0.2386004812579359,0.5297931124191817,0.0497644647164967,0.0098378796770848,0.0339240099021955,0.3472671227893261,0.3937151516687138,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.957918754211922,0.0059250464290919,0.580298588835287,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946141,0.4879320319938888,0.0,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,2,1.991868179,4000.000003260868
2099,0.4413989869300012,0.710941079997942,0.0067578534808685,0.3578984754201631,0.3554031574933864,0.0118621935246749,0.0111694056267068,0.0059087712177403,0.3473626400544837,0.3194490371978374,0.0103079165089854,1.0,0.4787549933381174,0.3570716176804688,0.2169144943476239,0.9491850120580546,0.0,0.5257778565411553,0.0061313553995079,0.0,0.855638399257707,0.0063445084526332,0.0056293058293601,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348050508884779,0.4880211848690129,0.0,CC(=O)/C=C/c1ccccc1,2,1.857,2031.957852044489
2100,0.9965231592627156,0.9361524147486322,0.0113541439854312,0.2271255978165569,0.4386921848738424,0.032587057488373,0.2092179274850342,0.0101390340728975,0.3529959437989751,0.5012067729463575,0.009205005846731,1.0,0.8725377813180039,0.3573573314779895,0.4866029821590776,0.9497463932694612,0.0119117249191058,0.5752123905570159,0.0103015391246565,0.0,0.9966166391610888,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052797310442,0.4131886293002115,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Cl)c(Br)c(Br)c2[nH]1,0,5.079958335,3.4339999971596082
2101,0.5758257883470119,0.7518264173358942,0.0176963122785486,0.3096269791798878,0.4462204264129741,0.0118621935246749,0.0112108492261224,0.0307521075603069,0.3491181566764409,0.4166883713505333,0.0394734512273189,1.0,0.5685291446011804,0.3569953392960681,0.1769801174696403,0.9488619767870644,0.0,0.4790620950316578,0.0160557461252491,0.1124340406778354,0.8556564311346723,0.0277486717965912,0.0262616631535691,0.1098577222805025,0.0596824975372054,0.0301384163955,0.0348052308696192,0.4880204147207514,0.2131084299348896,Cc1cccc(C)c1NC(=O)/N=C1\CCCN1C,2,2.471,829.3609400706862
2102,0.5884746544733968,0.7304074709251491,0.0412597240642134,0.3122479238417679,0.5247463405158498,0.0349714871712776,0.0109630444345728,0.0668956722289244,0.3472951109535719,0.5109960189354963,0.0095658209163945,1.0,0.6489478455039812,0.3572502067473517,0.2031331735011648,0.9500654703612912,0.0048868076169572,0.4417290621253142,0.0374346725094735,0.1431585972764485,0.9952019400022372,0.0380783089991879,0.0587715367990458,0.1389836462397193,0.0137443668321773,0.0258416114586935,0.0349620700274209,0.4852843973185224,0.2339367744764223,O=C(CN1CCN(CCc2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1,1,3.3310000000000004,179.8617249982543
2103,0.345730777184084,0.9349696983030252,0.0,0.2149988518354905,0.2419520091259402,0.0,0.2092171674541425,0.0087286015148909,0.3522354774096075,0.3066577986510682,0.0048761116701776,1.0,0.7793654527638874,0.3640980387893883,0.483441146122708,0.9797073005033172,0.0032185800173737,0.7338355096985849,0.0,0.0233178474462912,0.570580578974221,0.0,0.0219915663907375,,,0.0,0.590905275627817,0.7963826593769943,0.0,ClC(Cl)(Br)CBr,1,3.097759974,205.0000001014155
2104,0.5736070382023606,0.5033722767928231,0.0115204180605316,0.4648774431850452,0.2013510263114029,0.0118621935246749,0.0074258727204511,0.0065424448688931,0.3416910295161873,0.3910196616696562,9.134120781371808e-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,2,1.851741309,1000.0000003477691
2105,0.5742308704806092,0.780485150869332,0.0325105405886894,0.3014825186168078,0.5239728025620934,0.0452960025679253,0.0129399702203316,0.0402549655050602,0.3488172010523092,0.4903810200680683,0.0095658209163945,1.0,0.6050662172144663,0.3555402545832785,0.2336422619807642,0.9414676970736594,0.0111677518650878,0.3789818997539826,0.0294965966846859,0.0757585645407763,0.8584590562293033,0.0525223395676951,0.0451145531594456,0.2114772912973525,0.3316998633760932,0.0140150547822988,0.0349091495571235,0.4876852728939455,0.0462787130132023,COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34,2,2.853135387,517.9999999568781
2106,0.4415291925327056,0.9356496047812496,0.0219244244739602,0.0597139777758092,0.621585516544614,0.0671533817285176,0.1356091133650973,0.0401353642613694,0.3524254231372972,0.3626248900808023,0.3237078424847454,1.0,0.4845444169287057,0.3607898399514004,0.1137562232310936,0.8719608797481072,0.0170772216848419,0.5402079299787862,0.029654639823279,0.0,0.8544391276164843,0.026917469700914,0.0557531952122678,,,0.0243346058708828,0.1650656573227319,0.4881182124829473,0.0,CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2,3,1.865133006,9999.999991590958
2107,0.4416006162115122,0.7042773638175586,0.0215245749124091,0.2871890714565754,0.3133655797735309,0.0363584774466237,0.006482545503698,0.02410426714302,0.3415855168733052,0.3572071131391693,0.0375217126358162,1.0,0.5584087694724108,0.3614130167357066,0.1506262401777918,0.9702326533617276,0.0060587090966886,0.5330349467137792,0.0195291032847829,0.0280895348853616,0.8547725947032583,0.0,0.0170188894532495,0.0341831316257422,,0.0,0.0348170605565907,0.4879715988465281,0.0,O=CCCCC(O)C=O,3,1.114377386,10001.00000931326
2108,0.4423598145974059,0.9356400249508018,0.0213741364635087,0.0270384667978042,0.439578660292224,0.0564329125193677,0.6409655510001675,0.0432374906836975,0.3490870231253252,0.5146105776558028,0.0287009842360602,1.0,0.5858922432417037,0.3583750200443698,0.1645073021668388,0.4909025475182927,0.00873915549145,0.4140015884923913,0.0193926114832707,0.1463334743278197,0.856574417590028,0.0,0.0385578076942462,0.0364448412033468,,0.0,0.139924311374561,0.4879222431780806,0.0,CC=CC=CC(=O)OCCC[Si](OC)(OC)OC,2,2.062520261,2375.999997879331
2109,0.9956563514476652,0.9592285142641396,0.0368415843544013,0.2365324806473768,0.5490989046212025,0.0832939230635841,0.0108285082985107,0.0588497829719329,0.348860177842811,0.3787576072019684,0.1133060105695337,1.0,0.5658646388099134,0.3575774848767729,0.180766941948798,0.951594358755284,0.0525950042912549,0.517304262712627,0.0334261238124315,0.0732679372434588,0.995048524628528,0.1529899186680233,0.0428375618238025,0.2562380889760431,0.165454344998467,0.0867852792153781,0.0608287875472238,0.4132594350012024,0.0,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,0,5.939023775,0.4999999994684106
2110,0.4401367722438278,0.705947684682587,0.0099210198143272,0.2815552565197526,0.3429416064550821,0.023439002723562,0.0067961722645761,0.025760988313889,0.6555693775863064,0.298547732373736,0.0560031246466569,1.0,0.499055807033069,0.3612106146623908,0.1308306214778949,0.9694247645936872,0.0,0.507062387200472,0.0090012751207772,0.0,0.8535405606106096,0.0126890169052664,0.0125468298776516,0.0676609755660857,0.0029014175528941,0.025650926838165,0.0347632508622719,0.4881935626226088,0.0,C(CCC1CO1)CC1CO1,2,2.125,1066.3345677865657
2111,0.5769666230043968,0.9378631104643158,0.024034521665116,0.0212427967247623,0.4349285937915667,0.0452961922260398,0.1429066228166458,0.0216241393385331,0.3253576598173076,0.4691055144765096,9.134120781371808e-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,2,2.00359088,2709.999998423367
2112,0.5732470158041403,0.7098798871475562,0.0207129990696569,0.2689638090341489,0.2930087862351803,0.0235816948864559,0.1358646562925983,0.0183268469553184,0.3472862255560932,0.4051387097184029,0.0095658209163945,1.0,0.752136358741792,0.36257694319228,0.1962786861391115,0.845267729773345,0.0059250464290919,0.4060078144659957,0.0303191393832725,0.0,0.8565142073924544,0.0,0.0229553115310317,0.0258174941318504,0.0072535438822354,0.0,0.1745121537710788,0.4879504892135415,0.1315433529293631,COC(=O)CC(N)=S,1,2.647291667,300.00000026495826
2113,0.4394237488025687,0.727838879307296,0.008008867950672,0.2649941502612651,0.357201045589362,0.0126340903972739,0.0095491051863743,0.0113950958760366,0.3473409002049538,0.259000638203794,0.0579548632381597,1.0,0.4381044047802315,0.35855314763065,0.1178610781917557,0.9564343984593529,0.0,0.6191303388312588,0.0072663924857671,0.0,0.7113028247834446,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0148095695149779,0.0347353353050008,0.4883122729164508,0.0,C=C(C)C1CCC(C)C(O)C1,3,1.313172356,7499.999996573622
2114,0.4399153312648447,0.9408216177568082,0.00365407074566,0.2378684120793832,0.44133976549855,0.011719501361781,0.009479367509532,0.0124033920325368,0.3542247842747278,0.2723590538951926,0.106069357373655,1.0,0.4202291024799739,0.3588519622752194,0.1201806492578774,0.9578911168342524,0.0,0.4939244421165599,0.0033153140209407,0.0289035036829259,0.8535961516569545,0.0648869236381116,0.0067029918344089,0.0804767340002451,0.0072535438822354,0.0484833165758438,0.034752612986316,0.4882403922028191,0.0,CC1(C)CCCC2(C)C1CCC1(C)OCCC12,2,1.934155045,2750.999998090497
2115,0.9965228891935748,0.9361498864683212,0.004762564579663,0.2753987580382908,0.4233743765842199,0.032587057488373,0.0111531302312037,0.0127861782699873,0.3524256287234846,0.4638930504257536,0.0480278968049604,1.0,0.5872708960027341,0.357072311260411,0.173554473569331,0.9491934771913024,0.0116527067245972,0.609452922215254,0.0043210430847147,0.0264315859727644,0.9966160988419894,0.0088432731222457,0.0232293055054101,0.1082663266908517,0.017271424783737,0.0060459814369954,0.0608763014505739,0.4131886686784495,0.0750951349758297,CCN[C@H](C)Cc1cccc(C(F)(F)F)c1,1,3.074067788,194.99999995031624
2116,0.5749395266162269,0.5195603901276754,0.011651061976682,0.4478112688297423,0.2013510263114029,0.0118621935246749,0.0040190524771377,0.0128246916259237,0.3417803128016327,0.4111897014965325,0.0103079165089854,1.0,0.6568006090729647,0.3634458406528015,0.161831950948488,0.9810252759743792,0.0,0.5477505295662318,0.0105709308381674,0.027187367914746,0.8546159849788428,0.0,0.0117447463624677,,,0.0,0.0348050244696376,0.4880209560617329,0.2318512803237978,CC=NC=O,2,1.779859302,1179.999999578609
2117,0.4422713493072476,0.7543739239873234,0.0227755893822126,0.3269250778567753,0.3575809971143407,0.0371303743192227,0.0111654791443134,0.0164210811358595,0.3473425426119895,0.4333833957256461,0.0103079165089854,1.0,0.5733614279738942,0.3570363011628507,0.2254442081869488,0.9489442956110152,0.0059250464290919,0.5881071562216711,0.0206641403710421,0.0,0.8556589058277707,0.0154168328399009,0.0171586813538876,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0348401133472401,0.487940969674716,0.0,Cc1cccc(C(=O)O)c1O,1,2.533909091,445.00000032805343
2118,0.5815749845681328,0.7400922386137558,0.0170787228567469,0.2928035664877592,0.357201045589362,0.012180793724421,0.0660853252064428,0.0050394769050991,0.347340204126931,0.4294849951370316,9.134120781371808e-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)c1,2,2.383482988,794.0000004040246
2119,0.4417020655954951,0.7285005286505002,0.0219244244739602,0.2768848201989252,0.4814099113381686,0.0703170081706861,0.0085097675751779,0.0522117436740474,0.3415588729739712,0.4209542818510882,0.0372172631619327,1.0,0.5466992388745544,0.3596971805975736,0.1615140608122795,0.9620093640988048,0.0249735596447123,0.5202713421048637,0.0198918841256442,0.0,0.8549131085588303,0.0265030687965787,0.0405399208649816,0.1060700802904092,0.0479013483916122,0.009730860255367,0.0348318961490016,0.4880783236883272,0.0,C=CCOC(OCC=C)C1OC(OCC=C)C(OCC=C)O1,2,2.275,1658.2812676888009
2120,0.5886821205614658,0.7653281542517831,0.0314772659791365,0.3204909184761955,0.500034777807147,0.0235816948864559,0.009344096822811,0.053581434988472,0.3488736164020117,0.479065669748902,0.0205244918101572,1.0,0.6547959718304842,0.3586315989203093,0.2077204309312108,0.9571844131716876,0.006048062309157,0.4332230454406418,0.028559113521668,0.0843731242291121,0.856601601167508,0.0366656784206677,0.0540586251506029,0.1596319363174309,0.054833922041285,0.016627020339818,0.034844141226859,0.4879119466798044,0.2793381443935032,CCN(CC)c1nc2ccccn2c(=O)c1C=NN1CCOC1=O,1,3.517670854,99.99999999756616
2121,0.5740575716326266,0.9402675735787674,0.0240582751044161,0.2622398821223909,0.543679105669073,0.0371303743192227,0.0120609102967508,0.0163582793380527,0.3491608870813,0.3805859460735396,0.0082645062625279,1.0,0.5363612087281205,0.3566884161325206,0.2711735260815971,0.9473034972954264,0.005497857406268,0.525910691641815,0.0218279125734092,0.0492196822288101,0.8556576351923185,0.0865539898953484,0.0254218570713378,0.4716702426739868,0.1218231141711338,0.043753155469461,0.0348080340503002,0.4880063927836717,0.0480779532398205,O=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1,2,2.155390129,2750.999997958301
2122,0.5747383565471937,0.7286343345714564,0.0098655951226271,0.2830871800231681,0.3754419151059954,0.0,0.0097611483702162,0.0117168010879745,0.619205628581286,0.3102372749506324,0.0374300409808614,1.0,0.5049266387897957,0.3582858006065874,0.1677433953854701,0.955330149546796,0.0,0.5362068829312132,0.0089509886675885,0.0806509566098299,0.7136366204091831,0.0103605389184842,0.0134126460830516,0.0950079472049856,0.0145070877644708,0.0211156107392712,0.0175685306200817,0.5354158392591322,0.2103901309804747,c1cncc(C2CCCCN2)c1,1,2.887927935,210.00000015941666
2123,0.4413918946757995,0.7283028704336874,0.0067578534808685,0.2896708577622525,0.3394917832241123,0.0118621935246749,0.0109949372635456,0.0064171610508044,0.3418154452942153,0.3287155121422158,0.0190403006249754,1.0,0.4810624671674383,0.3572079196035745,0.1993293912215254,0.949853525645986,0.0,0.5342745735273838,0.0061313553995079,0.0258894014028364,0.8546102160723956,0.0051802694592421,0.005666579614787,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.0348049507683427,0.4880212627089493,0.0,CC(C=O)c1ccccc1,2,1.680523283,2799.9999989535354
2124,0.4422770258738004,0.936359604068052,0.0184207921772006,0.2617991664104966,0.4426429004038543,0.0362157852837298,0.0112073033174289,0.0179377671254238,0.3472669314058113,0.3983739148304686,0.0599066018296624,1.0,0.5008531851771104,0.3570150692216853,0.1568399476148902,0.948879153930336,0.0112998879552949,0.3799107110604308,0.0167130619062157,0.0,0.8556731768469071,0.0161929921688284,0.0178902984301052,0.1078208004413371,0.0244896775848748,0.0052359735152472,0.0348405205598679,0.48793852108086,0.0,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,2,2.479448686,829.9999997488472
2125,0.4400950010574438,0.9376556903828744,0.00730814149132,0.2173619825626259,0.5535397728981636,0.023439002723562,0.2094369965238433,0.0329390439162013,0.3524252565474893,0.3705682780559483,0.0617095685448135,1.0,0.6316531785434341,0.3568682254218137,0.2990971714547103,0.9476500267683649,0.0,0.3841736846479336,0.0066306280418814,0.0703249628128937,0.8537720806532252,0.0313270503656805,0.0595842697614566,0.2026251886036925,0.1256954949941451,0.0090689721554932,0.5909576873955845,0.4881904903916441,0.0,CC(Br)(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(C)(Br)CBr)c(Br)c2)cc1Br,2,2.548030439,2750.9999976069753
2126,0.5740445721627789,0.9368128855468412,0.0122448979591836,0.0272774788586729,0.4491469758171779,0.0328512176329117,0.6409655574941604,0.0538004761016453,0.3548191156180762,0.546845998260439,9.134120781371808e-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)c1,0,4.254669659,15.899999993959767
2127,0.4417491280795558,0.7408029969245735,0.0368415843544013,0.3266783686035456,0.5161425313740818,0.0724315705674597,0.011500008657136,0.036453567267872,0.34890644672094,0.3920763989762965,0.0095658209163945,1.0,0.5544992282606762,0.3570465404014522,0.2306669391187747,0.949000284305216,0.0,0.3798264551982544,0.0334261238124315,0.0,0.8558737163958623,0.0288820090740949,0.036008363527271,0.2757987698721236,0.0777874478039111,0.0104719470304945,0.0348290370660974,0.4879716200712222,0.0,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,2,2.265271943,1999.9999977008547
2128,0.6030472873608812,0.9409948796585552,0.0942615649557592,0.0322129757235898,0.6212820650906878,0.0692208829634841,0.1359169262821292,0.0295328129185959,0.3454981879531905,0.4535372317266164,0.0277482026646801,1.0,0.688414387677844,0.356687240939399,0.262365350633509,0.8461916996513182,0.0159681533776035,0.5322756084450336,0.0885328927282196,0.0,0.8557440689263768,0.0613073438556627,0.0939106454282785,0.4535364309077167,0.2391153747571492,0.0265994105251685,0.1745517063965076,0.4878461584505305,0.2069470690587943,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,3,1.824368954,9959.999995854176
2129,0.4394263022474505,0.9361478431225252,0.008008867950672,0.2687048323761898,0.3398833024598953,0.0126340903972739,0.0110080770956031,0.0052246875684245,0.353415357053571,0.2980341528763364,0.0287893285198262,1.0,0.4704288945375373,0.3571969210005711,0.168285433908896,0.949792826866824,0.0055595223406923,0.6076157789283156,0.0072663924857671,0.0,0.7121725027546294,0.0044862449501523,0.0056030776829535,0.0392661070671372,,0.0069812980203296,0.0347353709666377,0.4883122768147864,0.0,CC(C)(O)c1ccccc1,2,2.020214623,1299.999999799465
2130,0.4404412643537414,0.9356462556442964,0.0146162829826401,0.254175590027834,0.570576899647477,0.0468780054471241,0.0076700159872921,0.0534929605427216,0.3524254231372966,0.3168142659204054,0.2304472365841182,1.0,0.4326714121605952,0.3607899250860394,0.0977160545621535,0.9672465012290632,0.0,0.4936596282346341,0.0132612560837628,0.1156140147317037,0.8537164317239576,0.0,0.0268918638305999,,,0.0,0.0347816882062432,0.4881906054386952,0.0,CCCCCCCOCC(COCCCCCCC)(COCCCCCCC)COCCCCCCC,3,1.723332603,10001.000002728159
2131,0.4413914840628874,0.5195603901276754,0.0067578534808685,0.4174281256163347,0.2013510263114029,0.0118621935246749,0.0086762015689411,0.0064171610508044,0.3417803128016327,0.3383784102787984,0.0103079165089854,1.0,0.5152304521268286,0.359269447553291,0.1556474179047399,0.9598607111295466,0.0,0.5395477900539921,0.0061313553995079,0.0,0.8546098778954991,0.0,0.0055860703502872,,,0.0,0.0348049376648469,0.4880213028152175,0.0,C/C=C/C=O,1,2.943,79.92124785994987
2132,0.5741028012814289,0.9356438080581,0.0170074625388467,0.0270431139745062,0.4577290787701038,0.0328512176329117,0.6409655519522564,0.0600356459225051,0.6191337353922046,0.5372798103324473,9.134120781371808e-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)cc1,0,5.929264068999999,0.3300000003166567
2133,0.5742574232148334,0.7061482588132764,0.002565371444407,0.3112947090722103,0.3038885977192821,0.0,0.0038712858208566,0.049665044365591,0.6689993171936371,0.2394643290173508,9.134120781371808e-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,C1CN2CCN1CC2,2,1.779221114,1864.9999983815028
2134,0.5736913054126787,0.729020017127508,0.0127714325303351,0.290945218915704,0.356890722850045,0.0126340903972739,0.0109559449918436,0.0123490737443579,0.3525897829955293,0.3338051110731309,0.0192231771562905,1.0,0.5423743605900272,0.3572266092358648,0.162199405706802,0.949915716751215,0.0,0.614281040985126,0.0115874355704818,0.0264315859727644,0.7121837402861997,0.0115556796277628,0.0119925747577912,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0347353922804201,0.4883121806747874,0.1052746080849016,CNC(C)c1cccc(O)c1,2,1.635509597,3499.9999992552616
2135,0.5752813550191724,0.7755317433746278,0.013472158989687,0.3168791455969613,0.4512882630100486,0.0118621935246749,0.0123587539677856,0.0106508677471487,0.3473411888820412,0.3676491100686773,0.0103079165089854,1.0,0.5613096198475274,0.3560845851813639,0.2342184771608859,0.9443748084116372,0.0,0.443344994789892,0.0122232000143675,0.1323825919404983,0.855642190724412,0.0632457650904477,0.0195357748536486,0.1861668478105875,0.1019930505182757,0.030944625591457,0.034805157792144,0.4880207480717669,0.1451052849276309,CC(=O)Nc1cccc2c3ccccc3n(C)c12,2,1.883647766,3115.000001964311
2136,0.4423073201670566,0.7399387056123321,0.0140659949721886,0.2980366280036264,0.4331595163346035,0.0353011962482369,0.0660273371735699,0.019454453114988,0.349112909213169,0.455939457672202,0.0394734512273189,1.0,0.580240610663992,0.3572145728647298,0.1913036924032252,0.94972201750505,0.0,0.393330471852923,0.0127619834413893,0.0219728006738215,0.8565423314873402,0.0161929921688284,0.0249503998046902,0.1120240415436702,0.0316580526978606,0.0052359735152472,0.204001785049695,0.4879380401669958,0.0,CCCCOC(=O)COc1ccc(Cl)cc1C,2,2.4485287330000003,914.0000009067276
2137,0.4423083429833514,0.9392738108294724,0.0153724341336922,0.2570149431849675,0.4175424440431194,0.0353011962482369,0.0110079686110208,0.018946063281924,0.3491529544745999,0.4421873614785578,0.0377962608220861,1.0,0.5348602682304017,0.3572091845449743,0.1967234947491724,0.949855175723156,0.0055595223406923,0.4133369051389535,0.0139473069808372,0.0,0.8565583080036027,0.1068505572283057,0.0187431412454636,0.080371347736987,0.0217606316467063,0.0699817375824204,0.0348416915733506,0.4879382258452227,0.0,CCOC(=O)C1(c2ccccc2)OC1C,3,1.576387679,5470.000005580972
2138,0.5745008435868384,0.7545918849867137,0.0198697519745046,0.1157812783055029,0.3414927710625639,0.0244962839219488,0.1357578168494797,0.0156801151249315,0.3473429273041781,0.4472327316469643,9.134120781371808e-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,2,2.217549741,1200.000001170513
2139,0.595880372574294,0.7566338428485492,0.0351986381361467,0.2290991440559287,0.526280200771807,0.0237243870493498,0.2091795640281946,0.0340550958716921,0.3488646498096362,0.402251689374286,0.0103079165089854,1.0,0.7655045527485924,0.3570240982980647,0.301283198968928,0.9488703810156937,0.0058633814946676,0.5125618740586141,0.0319354896643379,0.1064532212421354,0.8558255621654365,0.0547955875697824,0.0633460184567813,0.1841762786419219,0.187338907311073,0.0278407487927868,0.5908965444044139,0.4879708780143951,0.228195266992787,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,3,1.809023417,7500.000002056572
2140,0.5760716840456694,0.7288465695145185,0.0237217680476652,0.1184698863875519,0.3986369255410162,0.0355504021401366,0.1356451326070238,0.030110722616996,0.3417703802969407,0.4823880574375334,0.0193148488112453,1.0,0.7259638589242094,0.3596922429448369,0.1973506291708133,0.8493925803780212,0.006048062309157,0.515715214681178,0.0306100824338643,0.0286317194552897,0.8568556803716725,0.0125062767852494,0.0388603677706498,0.0308759867710078,0.0190096627068851,0.0321489155183668,0.1745016959440925,0.4876695463994573,0.1770940519308624,C=CCNC(=O)O/N=C1\SCOC1C,1,2.679,452.87694792722584
2141,0.4394830744697926,0.727958413689237,0.016017735901344,0.2957051995549853,0.3203385613453064,0.0248599294446001,0.3192039304198608,0.0174158702647717,0.3530655754008465,0.5008778773765628,9.134120781371808e-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)c1ccccc1,2,2.216885978,739.9999994563515
2142,0.4423448637946843,0.7470348657781887,0.0251786456580692,0.3189565290091652,0.4770203466267161,0.0480779788084048,0.0115343611280921,0.0171051647851753,0.3472660976938398,0.4032532081570834,0.0292568759261472,1.0,0.5426061233686406,0.3569698941792073,0.2525326953386321,0.9486699322525092,0.0059250464290919,0.412791187945368,0.0228444173057236,0.0524282837148027,0.8558586773457083,0.0291736436478901,0.0242219192234899,0.2818983202034297,0.1280977933490423,0.0104719470304945,0.0348457307946799,0.4879093821163769,0.0,Cc1ccc2c(c1)CC(=O)c1cc(CC(=O)O)ccc1O2,1,2.937485586,325.9999999528187
2143,0.5736088576928389,0.7403604202365952,0.0151744888061917,0.3375862893302486,0.3873251770568918,0.0235816948864559,0.0109689696038604,0.0132212430095692,0.3473169163740043,0.3573519779724999,0.0205244918101572,1.0,0.5828220061871573,0.357197926279976,0.1827685576388846,0.9498136398075528,0.0,0.3779969527746547,0.0137677125051633,0.0302896683678868,0.8556554877187449,0.0144410045370474,0.0185025205921356,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.0348070270724844,0.4880091327368975,0.0950151961158901,COc1ccc(C)cc1NC(C)=O,2,1.825735679,2676.999997202868
2144,0.5740468641800758,0.9381570815608822,0.0080405392030721,0.2435473015335004,0.5113887124067463,0.0118621935246749,0.0108461305062348,0.0240940093490101,0.3491393159207209,0.3077562047925307,0.1057948091873851,1.0,0.4653078268388924,0.3575306194197582,0.1553505991170619,0.9514628509196292,0.0,0.4683902999213214,0.0072951276018749,0.1339654048136306,0.8556425943002028,0.0938303643330462,0.0132309994884455,0.2863209729653827,0.0729140408028952,0.0801947965433056,0.0348050763177891,0.4880210445400947,0.0553036340500246,CC12CCC3C(CC=C4C=C(N5CCCC5)CCC43C)C1CCC2=O,2,2.053747945,2999.9999993942592
2145,0.5749404654738599,0.937944985736329,0.0184089154575506,0.2572390463239646,0.3744437052270828,0.0237243870493498,0.0080752514651233,0.0181624975932873,0.348907710670605,0.379662329422344,0.0489479309358998,1.0,0.5839218488785554,0.3599360589694277,0.1673346376696563,0.9630137455007908,0.0053748415262029,0.5242096403462602,0.0167022862376753,0.0552769028001076,0.8558320574316719,0.0176865462444915,0.0182917868579799,0.0535255852675261,0.0072535438822354,0.0049672806229499,0.0348148428954191,0.487971304056047,0.1034030687791628,CCC1(CC)C(=O)CC=NC1=O,2,2.33116245,779.999999202021
2146,0.5751958559936352,0.940082087132588,0.0051307428888141,0.0255181699345539,0.3857284076184744,0.0,0.6409630802625048,0.0843335167868759,0.3524415397288256,0.4045522175398103,9.134120781371808e-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,2,2.141,1477.2981123746197
2147,0.5766287522322096,0.7549577685799493,0.0175339971099982,0.1191317957322771,0.4480732749023124,0.0,0.1356644578322514,0.0621289007246912,0.3524453661909594,0.3739584996675991,0.0073150520623366,1.0,0.6645742495643011,0.3601532148067857,0.1879853229092254,0.8489821224707502,0.0,0.4930809103481358,0.0249959591242973,0.1453587307589738,0.7202554902715019,0.0261664919919275,0.0464742564846417,0.0572242373014478,0.0512502846513989,0.0136034582332398,0.2040017877129512,0.5351653874412247,0.3582604911561801,CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1,2,2.556030982,799.9999997376848
2148,0.4427597143464423,0.9574755234256322,0.0135157069617371,0.030335943695378,0.3599851712251484,0.0208265225705754,0.1359637392549006,0.0289639934553331,0.3468295428578311,0.3949632930282206,0.0128798215704261,1.0,0.8469977199106676,0.3620534004515338,0.3777828399079292,0.8451517957000262,0.0297871646803805,0.5140364384700418,0.0152727142113108,0.0,0.8550164658269489,0.0824175824175824,0.041350616200711,,,0.1783391771714785,0.2040326017107906,0.4879911193217794,0.0,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,1,3.47202133,87.00000009536124
2149,0.5736071297796757,0.7089290318144514,0.0115204180605316,0.2944602045271584,0.2930087862351803,0.0118621935246749,0.0082363582477504,0.0121416615456344,0.3417113232120374,0.3536191238389815,0.0294397524574623,1.0,0.5567766273871486,0.3596577988065924,0.1300654918310143,0.9617579983981812,0.0,0.5558220844578698,0.0104523984842226,0.0264315859727644,0.8556428708691242,0.0,0.0120127749930626,0.0149057371868254,0.0072535438822354,0.0,0.0348051143085732,0.488020884821578,0.1488555999415326,C=CC(=O)NC(C)C,1,2.479661671,375.00000004941995
2150,0.1278239761646828,0.725087997983986,0.0,0.2648926497858675,0.339655642293069,0.0,0.0082088591290425,6.257541731269304e-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)CC1,2,1.6028967530000002,3499.999997094484
2151,0.6089418065763372,0.7630753436023823,0.0302697994813832,0.2981320505403949,0.5022984870420862,0.0118621935246749,0.0660274737488094,0.0314994960818448,0.3491751860031528,0.3799225656270334,0.0095658209163945,1.0,0.6711336871170556,0.3566599954518212,0.2936584362956494,0.947211293390643,0.0,0.49222003817927,0.027463587220057,0.1250741922499003,0.8556575755431413,0.0600320999635806,0.0459766979507964,0.2770213000188098,0.095322907339077,0.0321246095655402,0.204001787756954,0.4880206028224939,0.267829807505987,O=C(c1ccc(Cl)cc1)n1cc(Cc2nn[nH]n2)c2ccccc21,2,2.449439828,1199.9999994605942
2152,0.5747725353358109,0.762739614002019,0.0332627328331914,0.2519433517289744,0.542659849260447,0.0596547880072919,0.011736493761413,0.0683848169802545,0.3490196851374831,0.4038764176147378,0.0554439055853811,1.0,0.5816349325089825,0.3566232530139813,0.1821963052623225,0.947005640562444,0.0179914464755764,0.375272228123233,0.0301790556922468,0.1875131583160574,0.8565544154802259,0.0860580414369552,0.0452625034583659,0.3426911377130561,0.2801321114800383,0.0480906988419021,0.034847628177679,0.4879185437789657,0.0920371467836026,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(O)C1OC,1,2.937191117,478.999999974456
2153,0.5765424128455943,0.7567915358286907,0.0308082107721847,0.2289966156761806,0.4270625695132509,0.0,0.2091795262338609,0.0101390340728975,0.3544862595944438,0.3591764087839771,0.0103079165089854,1.0,0.6389998144280401,0.357028550055506,0.2545125935920838,0.9487674886594902,0.0,0.547994457966303,0.0279520841938901,0.0439058102198116,0.719834977973451,0.0290274758142811,0.0307779792382162,0.1183370532733165,0.0878823097955552,0.0087666730836434,0.5908965426950933,0.5351794378599165,0.2932477111121874,Cc1nc(N)nc(N)c1-c1ccc(Br)cc1,1,3.0478836210000004,250.000000182603
2154,0.581575782594989,0.93786328073938,0.024386864348067,0.019983515541753,0.4346052110658003,0.0345652543005936,0.1429330367820126,0.018455647545022,0.3472873262406403,0.4363302493149619,0.0103079165089854,0.8906908012728632,0.8353526313681421,0.3574364302276573,0.2574274744027302,0.826603213745135,0.0113303481514816,0.4282367449849662,0.0371760564645031,0.1111382613381689,0.9952012049106936,0.01366484520812,0.0499100178736099,0.0785568739208263,0.0239506741958061,0.0052359735152472,0.2040017892806827,0.4852863881187562,0.074110570070886,CCP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.109099989,22.999999982978476
2155,0.4414377058316794,0.9367291368957432,0.0184207921772006,0.2515014298340834,0.5211295977037189,0.0362157852837298,0.0114424957831104,0.0167329018434002,0.3490758066655719,0.3666062467305353,0.1519575647313776,1.0,0.467973991859375,0.3569163851314976,0.149222047101244,0.94835456932273,0.0,0.3825864479926359,0.0167130619062157,0.1322966214058372,0.8556561190048154,0.0422522246226474,0.0186462378949498,0.220019163531166,0.1298698159278837,0.0210623418755736,0.034808505053388,0.4880052274493794,0.0,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21,2,2.571183402,999.9999999937553
2156,0.4397720138518732,0.9377153436843764,0.024026603852016,0.2427918410818158,0.4798441657161505,0.0379022711918217,0.0113903339025505,0.0278897284858723,0.3544236066105411,0.3342178344272546,0.0844265637723996,1.0,0.4960293228111505,0.3569429717101132,0.1710030954837684,0.9485300500668212,0.0121174181933772,0.5946245797537546,0.0217991774573013,0.0,0.7122622340085234,0.0928037599000501,0.017639021521036,0.2968830685634647,0.141336270972714,0.0718547998539623,0.0347543100754934,0.4882589993225285,0.0,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,2,1.915907635,3499.9999989921484
2157,0.4422719553805996,0.7069632944360839,0.0104119242265286,0.302023265617455,0.4571758178609632,0.0235816948864559,0.0092664276112961,0.0127756549743119,0.3473330985976531,0.3915539083649744,0.1152692888959659,1.0,0.4448694091230672,0.3589330327246789,0.1205254995817738,0.9582954185263582,0.0,0.4099021790826702,0.0094466694204486,0.0302896683678868,0.8565179113901904,0.0,0.0120640284503302,0.0250572868156203,,0.0,0.0348393245627857,0.4879542328754433,0.0,CCCCC=CCCC=CCCCCCCOC(C)=O,3,1.572797278,7500.000001186588
2158,0.5911438319569184,0.7337253928962536,0.0129337476988855,0.2897337914865482,0.3167173353214707,0.0,0.0056650109713735,0.0173412231753496,0.3418263942515253,0.242431350366556,0.0587881637071108,1.0,0.5629929511827954,0.3621307093736623,0.1033670546661744,0.9742190631654108,0.0,0.5609047354820771,0.0117347030405344,0.0528631719455289,0.8586001217465563,0.0,0.0186825539005711,,0.0072535438822354,0.0,0.0349000358393544,0.4858770218866828,0.2722393606235381,CC(C)N(N=O)C(C)C,2,2.185162037,850.000000243418
2159,0.9970138293449728,0.9669950809046012,0.0147667214315406,0.2411266994156995,0.4109088353606624,0.1113951038909437,0.0063046973370936,0.0357153433638842,0.3472058963470479,0.5606600838331091,0.0357902605353828,1.0,0.6848611527228992,0.3615609535089404,0.2901374058632105,0.9709437299151912,0.0299387016907873,0.5969328658097298,0.013397747885275,0.0,0.996815414882438,0.0,0.0561548477955711,,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,2,2.145515997,1759.9999988716834
2160,0.5742275644695247,0.937947433015108,0.0297986896019319,0.2570172311163329,0.4249741775857067,0.0355865805740247,0.0080025628764428,0.0181022980909506,0.3489078955945565,0.4142678266234856,0.0591645062370716,1.0,0.608666668209422,0.360061566320346,0.153913791010491,0.963685313046284,0.023088001890271,0.5541234804067645,0.0270361523679531,0.0,0.8560120719617081,0.0186706768388029,0.0307370429839163,0.0597521401653537,0.0287632497431238,0.0034008645583099,0.0348248174716018,0.4879709926482031,0.1548747219989579,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,1,2.956698484,250.00000012200925
2161,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)O/N=C1\C(Cl)C2CC(C#N)C1C2,0,3.985,25.017108855873047
2162,0.5746749390773342,0.9352011953218116,0.008008867950672,0.2582267104091441,0.4578638898393686,0.0237255842306579,0.0660246175004758,0.049351697261886,0.3524253759944827,0.3747563431858482,0.1140596458970541,1.0,0.4801854319134845,0.360991881427787,0.099775594832784,0.9683679478271392,0.0,0.5215772334717919,0.0072663924857671,0.0,0.711302246642022,0.0,0.0186448156052773,0.0312303908118575,,0.0,0.2040017850711252,0.4883121535030504,0.0686218458964185,CCCCCCCCCCCC[N+](C)(C)CC(O)CCl,2,2.054407659,2707.9999974570496
2163,0.4542398036160839,0.937028604325484,0.0146162829826401,0.2680583187464397,0.4951429501218447,0.048369475748953,0.011303477467075,0.0113866123664087,0.3524195929949527,0.3185454542906859,0.1353164410582072,1.0,0.4860996337638378,0.3569811786645102,0.1327829521226369,0.9487347069579962,0.0111190446813847,0.5582099289776803,0.0132612560837628,0.0,0.8677478604817238,0.0073260073260073,0.0258766839370578,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0356195245010399,0.4829891981410646,0.0,CC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)cc1,3,1.52949985,10000.99998865837
2164,0.5772788126140618,0.7752738041499225,0.0244739602921672,0.3238521704613827,0.4048327909795438,0.0,0.0077664074949851,0.0189512428790639,0.348893584449151,0.4708665788266986,9.134120781371808e-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,1,2.841077776,280.00000004340626
2165,0.9965226424598186,0.9361398538064598,0.0171697777073972,0.2756415037219969,0.3677734435806296,0.0680309458995039,0.0059103452657069,0.0248653785501905,0.348912604459312,0.5087207037697216,0.0288960608564836,1.0,0.7391581591291535,0.3618650683355871,0.2084479657951133,0.9720078869845592,0.0241691320084256,0.4104416806017842,0.0155780248199565,0.0,0.996616974420173,0.0,0.0345127023286826,0.0307023477131375,0.0072535438822354,0.0,0.0608763005459001,0.4131885332381054,0.0,CCOC(=O)CC(=O)C(F)(F)F,2,2.33311834,854.999999754793
2166,0.4394239413399328,0.7273763997965209,0.008008867950672,0.2583348712033134,0.4036222923391424,0.0126340903972739,0.0086412060242007,0.0113950958760366,0.3529562809115064,0.2509411988297129,0.0863783023639023,1.0,0.4232818802497174,0.3595861601517957,0.1123920027069815,0.9614805160716527,0.0,0.6799772082687683,0.0072663924857671,0.0,0.7113019101747873,0.0263538621133865,0.0058824962903249,0.1824737817500263,0.0562755487149115,0.0296191390299559,0.0347353422545286,0.4883122481211687,0.0,CC(C)C1CCC2CC(O)CCC2C1,2,1.669746224,4200.000003396251
2167,0.5736026079153522,0.7522411652302716,0.0275381539618757,0.2960692432767584,0.4565964176955733,0.0371303743192227,0.0660274050937239,0.0164210811358595,0.3473329826164738,0.4272243105683048,0.0098403691026644,1.0,0.6599802314172856,0.3572207204129239,0.2618184878984246,0.9498989177837832,0.0059250464290919,0.5865183824963729,0.0249851834557568,0.0711924829026316,0.8556595087853955,0.023850946298045,0.0299210588710055,0.1981081361294414,0.0887901075809749,0.0112819549522427,0.2040017858564599,0.4879408156665107,0.0682139577403802,O=C(O)c1ccccc1Nc1cccc(Cl)c1CO,2,2.063375585,2400.000001032645
2168,0.9965975582388384,0.9361538386490864,0.0012826857222035,0.2754009602767743,0.5225128707477489,0.0434494099844974,0.0116835844844709,0.006678571760182,0.3532114812629072,0.4647982590129171,0.0275947462026169,1.0,0.5723077779588851,0.3568979303238786,0.2573137433346079,0.9483587064004918,0.0176497508868615,0.4831255715762987,0.001163772202367,0.0778514016840998,0.9966659868102336,0.041404886368183,0.0304350390792288,0.3712415380984821,0.1163829007314861,0.0251627399360753,0.060881007424758,0.4131276697925423,0.0533803005266096,Fc1ccccc1C1c2ccccc2CCN1c1cccc(C(F)(F)F)c1,2,2.569815004,999.9999991975604
2169,0.442565211713011,0.728495001099204,0.0295334428630812,0.2744599081986316,0.3578121515214842,0.0489925678438977,0.0078892034891321,0.0224553625521826,0.346850970146645,0.402307780116294,0.0285147803335563,1.0,0.5820728084764532,0.3610436477691577,0.1771950154774189,0.9683899746486994,0.0235981494225823,0.5800376483462769,0.02679549577055,0.0,0.8558321567642716,0.0273801527069738,0.0226497845582387,0.0912074114891395,0.0426752498792811,0.025650926838165,0.0348563090176638,0.4878636938185841,0.0,O=C(O)C1CCC(C(=O)O)C1,2,1.687194073,3250.0000035272265
2170,0.4435998603991153,0.7496203522146525,0.0267265781191234,0.3306439514073738,0.4036601936585687,0.0354247838441305,0.0116234879287189,0.0112589689847476,0.3473094872209085,0.4922707024409403,9.134120781371808e-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,1,2.97807547,199.99999991561407
2171,0.6089630231240342,0.7643908953602576,0.0545299788198499,0.3098337523867042,0.5574956854897407,0.0126340903972739,0.0119574146963915,0.0458685039052206,0.3490665475851623,0.4346660351326236,0.0484803835295788,1.0,0.6364253200590511,0.3565302554305651,0.2398769599318852,0.9465553059751018,0.0,0.4993725626496765,0.0494746861586537,0.0767670325442437,0.8556899660307922,0.0693912932136531,0.0665073868467132,0.3594666974346714,0.1566775071948538,0.0262479063671882,0.0348067448302313,0.4880111344695415,0.3123403685737789,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(CO)[nH]n12,1,3.168775335,300.00000016158543
2172,0.5751300568177296,0.7391188472026822,0.0154041053860923,0.3420040812288412,0.2991212361387174,0.0,0.009739577823645,0.0051008047451051,0.3543465752026088,0.3193953060195612,0.0103079165089854,1.0,0.5477532620785761,0.3582661963469088,0.1837366804905151,0.9552578063797472,0.0,0.5508843191777233,0.013976042096945,0.0271096853185327,0.715216218102748,0.0146520146520146,0.0123390723731691,0.0379734386122595,0.0145070877644708,0.0046831970833925,0.0176034960809054,0.5353845639148155,0.2903251569482213,Cc1cccnc1N,1,3.034002429,100.00000002289185
2173,0.439612854712766,0.9390788133639552,0.00365407074566,0.0141560445922667,0.4086918257276635,0.0106649592143915,0.1438589714377875,0.0251682677155148,0.3500654018050297,0.3192468223688439,0.0394734512273189,0.8448145805933017,0.6578550715181551,0.3625060704290878,0.1857789620491421,0.8228696259947034,0.0108521423727644,0.5433982772614012,0.0515903090820926,0.0,0.853052342547651,0.0,0.0452881992234374,,,0.0,0.1749365254396758,0.4883124746305606,0.0,CCCSP(C)(=S)OP(C)(=S)SCCC,1,3.695566533,65.00000006531396
2174,0.5736649007108585,0.7462188355483091,0.037839228805004,0.2851747432567509,0.4957858692085121,0.0371303743192227,0.0113406640109875,0.0290818821907274,0.3473192315597891,0.389231378373434,0.0471790688757121,1.0,0.5729439347526463,0.3570532429057974,0.1860224273751886,0.9490398961519568,0.0119220905913562,0.561560483138092,0.0343312799698281,0.0550633054280542,0.8556456250500599,0.0192331943318258,0.0297389156860897,0.2181215745654279,0.0831773331452202,0.0122172715355769,0.0348080474622753,0.4880063080146478,0.0963859362055745,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,2,2.191314035,2113.999998323374
2175,0.5735988069936273,0.7281140922998911,0.0195292860112037,0.2616205064630905,0.4034049892967433,0.0244962839219488,0.0080501690917875,0.0239825718374223,0.3473818216447246,0.4129723884897603,0.065853480106604,1.0,0.539659036110253,0.3600802819822659,0.1353840672780668,0.9638998043423872,0.0059250464290919,0.5839174511189171,0.0177187909699897,0.0,0.8556555538741092,0.029056446902654,0.0180661963033069,0.1336468314224029,0.0426752498792811,0.0417552734584547,0.0348385664184224,0.487952900177425,0.0903314121826165,O=C(O)C1CC(C2CCCCC2)CN1,2,1.855588066,2751.00000010414
2176,0.4426134157443804,0.9378591459987254,0.0244779191987173,0.0244090665860896,0.4083604659883871,0.0572605691101522,0.1391437801207208,0.0319487249055185,0.3490842052682059,0.4603180338010721,0.0307410671113289,0.8544984175642445,0.6685919421304761,0.3637352732788879,0.1589736784665449,0.8419626697158903,0.0126722735438417,0.4107926539014132,0.0348197769436611,0.0,0.8565883206333011,0.0,0.0448967194372117,0.0194178696575953,,0.0,0.1745771082143904,0.4878985889400569,0.0,CCOC(=O)CSP(=O)(OCC)OCC,0,3.755468308,45.00000000363939
2177,0.5735999723100809,0.9587961561319892,0.0188285595518517,0.0287695281391091,0.4895086740038903,0.0336788742236962,0.1357858179262422,0.0253736548596776,0.351600069356421,0.4388233684258651,0.1427514624247176,0.8565383695653739,0.5272866893320923,0.3607857347441863,0.1112887537262261,0.8682667868403481,0.0127803097402417,0.5312144104281891,0.0206066701388265,0.0,0.8546006107716073,0.009379707588937,0.0337382174648039,,,0.0192381951286237,0.1650809717621877,0.4881258298733285,0.0551543712804876,CCCCNC1(P(=O)(OCCCC)OCCCC)CCCCC1,2,2.0638085580000003,3000.000000837818
2178,0.5777398226721828,0.7264432923241114,0.0352303093885468,0.216310683335553,0.3522816225452383,0.0069860940968593,0.0006017166089704,0.0313134423349986,0.3140697169127393,0.3174084116433427,9.134120781371808e-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,2,2.1111515730000003,999.9999997263918
2179,0.5742378161321848,0.7266789928463888,0.0147983926839406,0.3266845174264954,0.3152030065407961,0.0237243870493498,0.0060484135163302,0.0310822686336546,0.3472644559360036,0.3578695777133086,0.0197823962175663,1.0,0.6015734704560353,0.3617205306308027,0.1380912274783713,0.971393641584054,0.0,0.4896861347674242,0.0134264830013828,0.0616637058756298,0.8558219423983031,0.0,0.0178402282274531,0.0258174941318504,0.0072535438822354,0.0,0.0348148322284778,0.4879712928293597,0.1367687988289558,CC(=O)CC(=O)N(C)C,3,0.7290000000000001,24105.973448851506
2180,0.5732444737278979,0.4998472771394976,0.0183099427938003,0.3120633026657618,0.2013510263114029,0.0126340903972739,0.0050346703633417,0.01851948205197,0.3524658694710767,0.23739376520036,0.0095658209163945,1.0,0.5572116835898746,0.3626827182051313,0.0749787823296634,0.9766444437032796,0.0,0.6984979777099248,0.0166124889998383,0.0289035036829259,0.7110136504659751,0.0,0.0111721407005745,,,0.0,0.0347352937728195,0.488312275459395,0.210294803644715,NCCCO,2,1.43,2790.6382592717728
2181,0.5732455789629147,0.7250460885482722,0.0183099427938003,0.2689906572075005,0.3341591005388823,0.0126340903972739,0.0068785092798446,0.0175027023858419,0.3524253374618813,0.2651082607661199,0.0763446035940456,1.0,0.4860395217727587,0.3610913868196988,0.0852153222341127,0.9688470891705,0.0,0.6919385132297405,0.0166124889998383,0.0264315859727644,0.7113026258805197,0.0,0.0114694641175799,0.0508803414741729,0.0145070877644708,0.0,0.0347353354075017,0.4883122300571857,0.1074059761512391,CCCCC(O)C(N)CC,2,2.421741491,550.0000006161844
2182,0.4401421643722194,0.9361800214029636,0.0086145806528236,0.265479018665179,0.4155928274515084,0.023439002723562,0.0111078776183961,0.019590580006277,0.3534122421966085,0.350735328439143,0.0477382879369879,1.0,0.4877013888392812,0.3571271364295498,0.1640727619075107,0.9494249229194688,0.0,0.3834247876432665,0.0078159515813293,0.0,0.8536975583148051,0.0182532148832433,0.0129852529354211,0.0947099841047797,0.0190096627068851,0.0112819549522427,0.034763332941982,0.4881905253379122,0.0,CC(C)(C)c1ccccc1OCC1CO1,2,2.013437654,1999.9999989086728
2183,0.995807543601006,0.7082068916882972,0.0208238484530572,0.3221130970860816,0.3656878562313235,0.0688880947651606,0.0038624998424657,0.0389832228587381,0.3488289475206675,0.4527086227703258,9.134120781371808e-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,0,4.91793973,2.200000000557148
2184,0.5749601204444799,0.9356422546294312,0.0226132742136621,0.0270382030311419,0.4206410663501123,0.0447134111575866,0.6409655463137047,0.0417613578361172,0.3413591914116604,0.5149597424467705,0.0491341348384037,1.0,0.6244594883975972,0.3627040418026553,0.1520890064205008,0.4909026681792338,0.00873915549145,0.4864185131815002,0.0205168729009895,0.1131519618702685,0.8557410996570065,0.0,0.039368607789238,,,0.0,0.1399243096012876,0.4879981560387642,0.0754345704695525,CCO[Si](CCCN=C=O)(OCC)OCC,2,2.544,706.8735999430303
2185,0.5911434236509978,0.7051634339282999,0.0209426156495575,0.3062751091535221,0.3669249331728763,0.0126340903972739,0.0059983649126488,0.0301989131332656,0.3418340631268567,0.2451687214038274,0.0482058353433089,1.0,0.5734579813760039,0.3618971640716421,0.107887967298992,0.9728376889948428,0.0,0.5629857891058399,0.0190010955263015,0.0861669425935053,0.8586002163533186,0.0,0.0247843046781129,,,0.0,0.0349006338145718,0.4858763315883608,0.2097461007043033,CCCCN(CCCCO)N=O,2,1.985885327,1800.0000009258474
2186,0.4410357938494265,0.7076301728807997,0.0146162829826401,0.2826879983858071,0.4085238755142302,0.0468780054471241,0.0051035875313936,0.0394947558270323,0.3524254246633851,0.342412863780529,0.0689950830981411,1.0,0.4999713182580124,0.3626707054239136,0.1027026564989893,0.9762894977382364,0.0,0.5091953536064655,0.0132612560837628,0.1437035496170654,0.8542981412097651,0.0,0.0259724203350727,0.0561885851484419,0.0072535438822354,0.0,0.0348027651173092,0.488101464137686,0.0,CCOC(CC(OCC)OCC)OCC,2,2.1362063630000003,1610.0000005737606
2187,0.441480108044304,0.7095535683065821,0.0140659949721886,0.2786099389548719,0.3572217028450846,0.0353011962482369,0.0660243881202733,0.0310604791087218,0.3473377408357535,0.3408652953118072,0.038070809008356,1.0,0.6314166640446975,0.3617641827328118,0.1793432288998405,0.9716388536933256,0.0,0.5179903148205139,0.0127619834413893,0.0,0.8556713990618469,0.0167359490870049,0.0247625775504757,0.0604077958512095,0.017271424783737,0.012091962873991,0.2040017817917924,0.4879971241474614,0.0,CC(=O)CC1OCC(CCl)O1,1,3.172736682,119.99999996512511
2188,0.6024020283409246,0.7358107177081867,0.0280646885330271,0.2900094635923047,0.4333320364435296,0.0237243870493498,0.0109635102007055,0.0251122435219955,0.3472814446262173,0.4139611455425707,0.0294397524574623,1.0,0.6286337819742953,0.3572089791619536,0.1959446248214144,0.9499003894644432,0.0118604256569319,0.5242196043351981,0.0254629047610495,0.0308318529378149,0.855821455166167,0.0125062767852494,0.0310276386986216,0.079052929819259,0.0510179336975878,0.0060459814369954,0.0348148876311068,0.487971293692061,0.2170299208010415,CNC(=O)C(N=Nc1cccc(C)c1)C(C)=O,2,1.823792707,3499.9999981951114
2189,0.5760955976614717,0.7109639788098399,0.0254953581820701,0.3418934841227662,0.3844529076357977,0.0,0.0111532952475802,0.012702996320326,0.3529991873976658,0.3119069946459367,9.134120781371808e-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=Cc1ccccc1,1,2.58465601,456.0000002573501
2190,0.574136436243873,0.7042495521612465,0.0173004216235475,0.3184001284173016,0.2924617834393019,0.0252681807945478,0.0037037735191882,0.0490540203080918,0.3524258177424204,0.2596276731705063,9.134120781371808e-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,2,1.556054745,3311.9999978489486
2191,0.5763658571689552,0.7107683315773452,0.0129020764464854,0.3155869824770015,0.2677615743295912,0.0128832962891735,0.0064480794084715,0.0111003665248645,0.3523328423770854,0.2614176587187922,0.0394734512273189,1.0,0.5497830463647148,0.3613359761248293,0.1057015437733154,0.9703670546150244,0.0,0.6215991568785596,0.0117059679244266,0.0,0.7288317186364459,0.0,0.0116971184136157,0.0182557251738753,,0.0,0.0347619033407379,0.4877002328019818,0.1635028860497859,CCCC(C)=NO,2,1.950731684,1132.9999990958431
2192,0.5911676215940036,0.9411696298061007,0.0392525584433579,0.0309759167710312,0.4616456648019394,0.0326887160952503,0.1359124384815061,0.0623077436169287,0.341809178843438,0.4099240008134311,0.0285147803335563,1.0,0.7613879181063972,0.3616492020500091,0.1765733696813542,0.8464672843610955,0.0159353717681372,0.5286471345364929,0.0386235879384349,0.1116187450956113,0.8586370968977983,0.0044862449501523,0.0633272374896298,0.0269860116958417,,0.0172071648288032,0.2040017877896621,0.4858748471619196,0.2553854435036574,O=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1,1,3.4173800080000003,125.00000010419903
2193,0.5760091766818325,0.7301539777456403,0.0177952849422989,0.2751741148353552,0.3012185022188507,0.0126340903972739,0.1355729085808106,0.0225181384852208,0.3544047314959894,0.3691697953034569,0.0192231771562905,1.0,0.7736091125399716,0.362260705885323,0.2234581826222035,0.8507813355855,0.0,0.5538725233264692,0.0300820746753829,0.0,0.7205430029452876,0.0253780338105329,0.0245247128406511,,0.0274166778706938,0.0175228412184388,0.1744982635282423,0.4883117990189144,0.3051793464927621,CC1N=C(S)N=C1O,2,2.093328278,1050.0000011009506
2194,0.5760772022189722,0.728730056650281,0.0321384033729883,0.3424649729845937,0.3988965195114858,0.0354438884111308,0.0075923025198921,0.0288235932484132,0.348511114702836,0.4999042264308199,0.0103079165089854,1.0,0.7116424065579968,0.3601665574271167,0.2234463829082364,0.9647599990493506,0.0117884279237596,0.4192205677820086,0.0291589590704189,0.0271096853185327,0.856677855357727,0.0063445084526332,0.0379702364710446,0.0512896966439842,0.0239506741958061,0.0041887788121977,0.0348455721665471,0.4879060579349126,0.2689182184341159,CCOC(=O)C(=O)Nc1ccncn1,2,2.086310881,1599.9999992346764
2195,0.4409424154642474,0.9358639788287078,0.0219244244739602,0.264175563353107,0.5101342071310226,0.0690922541208429,0.3192155330279262,0.0503616638636858,0.3538194159146928,0.6210651041767965,0.1722792650798887,1.0,0.568650465293817,0.3271351149287628,0.1428615174271386,0.5151549000566807,0.0200933821618694,0.4768886673754327,0.0198918841256442,0.0801101106012021,0.8553470960468107,0.0384076240814599,0.0545904755638146,0.0321230090738536,0.0070032196190694,0.008550308946055,0.0348280692060924,0.488174573078515,0.0,CC1CC(C)(C)OB(OC(C)CC(C)(C)OB2OC(C)CC(C)(C)O2)O1,2,1.89401389,4723.999999294637
2196,0.5887906412713486,0.7640650098204591,0.0057997980957659,0.2981278398682071,0.5506388900046835,0.0,0.0660276970037848,0.0676240390555446,0.352425380824807,0.3552236856029307,0.0511742177136724,1.0,0.5165732815631878,0.3563437221066391,0.1661474222747391,0.9456324491219014,0.0,0.4573231537026253,0.005262118137246,0.2115115351856974,0.7275215051398385,0.0590317672450299,0.0351130838449357,0.3025141173179743,0.0822515098093409,0.0260474721642298,0.204001790660262,0.530222787531101,0.172073546754589,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(C)ccc21,2,2.658097293,999.9999989988513
2197,0.574257467602129,0.7578990880819156,0.0295967853678813,0.2181958869039105,0.5433513792990793,0.0474487740986997,0.2092907045313979,0.0666058496857155,0.3488896141349893,0.378651337118606,0.0475319582131663,1.0,0.7116829072475819,0.3601389777211775,0.2751467656163188,0.9636079508664362,0.0,0.5215020073467536,0.0268529660027657,0.1417342947656436,0.8562010168534443,0.2650571527534033,0.0624399059416976,0.2071224522789807,0.432387503599409,0.307098324203395,0.5909227505638014,0.4879701352537288,0.0931463994791343,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,3,1.827373151,9999.999992305162
2198,0.5886977238229434,0.7306153764669397,0.0467348918228785,0.3326276752108211,0.4366265897015976,0.0468336806959526,0.0089309046498371,0.0350693977985469,0.3472405158279515,0.510914247682411,9.134120781371808e-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)N1,2,2.20280719,1493.000001268511
2199,0.4439312334435459,0.7655641139721807,0.0399374492765098,0.3097878057725267,0.5083486605302259,0.0471251806389111,0.0120184036848297,0.0103867997195363,0.3488175585567875,0.4787405531921556,0.0095658209163945,1.0,0.5635636535137458,0.3565658882609336,0.2930093550968221,0.9465208703317952,0.0111677518650878,0.4064345228919178,0.0362349814119717,0.0280895348853616,0.8583915208962554,0.0516896658851144,0.0374049065213535,0.2813051770067903,0.225011492989153,0.0176455514421077,0.0349078966319168,0.4876852946590884,0.0,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,1,3.128785567,250.00000014425925
2200,0.4422696832477708,0.7268620857452796,0.0104119242265286,0.283674998917451,0.3806334723230264,0.0235816948864559,0.0069467407364036,0.0127756549743119,0.3491043932664703,0.3922471860713991,0.0781134656542333,1.0,0.4605344185908996,0.3610189837088842,0.105958613495402,0.9683180483981954,0.0,0.4104816329896505,0.0094466694204486,0.0,0.8565194451022637,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392735946264,0.4879543509409871,0.0,CCCCCCOC(=O)C(C)CC,3,1.395139936,7499.999992486637
2201,0.4394225556835238,0.710883433369589,0.008008867950672,0.2771669098504135,0.4667812190548784,0.0126340903972739,0.0095038437431056,0.0119034857091006,0.3524231790740815,0.2666110553441579,0.1364445350909003,1.0,0.3990050353235254,0.35860308732016,0.0979794389094112,0.9566681497009396,0.0,0.6224543482088424,0.0072663924857671,0.0,0.7110153256994585,0.0,0.0056581609580579,0.1461358475956571,0.0143816248715619,0.0,0.0347353309093664,0.4883121873530163,0.0,CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C,3,1.597020555,7500.000005006309
2202,0.4422965334527389,0.7069586131441573,0.0140659949721886,0.3199564855640355,0.3318543912398896,0.0353011962482369,0.0052768023198298,0.0261332512556642,0.3473368216284626,0.3919887854422293,0.029998971518738,1.0,0.5249311953998944,0.3624938141312454,0.1192457734740852,0.9756475159139234,0.0,0.4128824009391955,0.0127619834413893,0.0591931720508128,0.8565322395566608,0.0,0.0185438821854231,0.0140969758704467,,0.0,0.0348413388079733,0.4879393299087315,0.0,CCCOCCOC(C)=O,3,1.1891983190000002,9456.000008414167
2203,0.5815818580102963,0.7614384909258547,0.030190621350383,0.3192923707216676,0.4041915457761209,0.0248148841216949,0.0115719198070217,0.0152398183840034,0.3473597494756294,0.4487854809602133,9.134120781371808e-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)c2ncccc12,2,2.571544425,509.999999910479
2204,0.9965231516858536,0.9361524147486334,0.0113541439854312,0.2286562612229296,0.4386921848738423,0.032587057488373,0.2091795355135223,0.0101390340728975,0.3529959437989744,0.5010719415498752,0.0194215811479027,1.0,0.8713018763023513,0.3571199516388715,0.3833759860004003,0.9490153687418243,0.0119117249191058,0.5676676157965874,0.0103015391246565,0.0,0.9966166482716268,0.0534290731485759,0.048021325372148,,0.1578272880352551,0.012526341759891,0.5908965429968959,0.4131886200031855,0.1507269510614239,Cc1c(Cl)c(Br)c(Cl)c2[nH]c(C(F)(F)F)nc12,0,4.280014819,18.260000020138765
2205,0.5755045347743055,0.7377405593913002,0.0169639145667966,0.2892961510650754,0.484867950062843,0.023439002723562,0.0110906810021301,0.0263808968188468,0.3527242551992451,0.3693997602302083,0.0185727532186544,1.0,0.5657833178957312,0.3572352996636404,0.2056784835531165,0.949955287902985,0.0,0.3750791320710787,0.0153912465652556,0.0816021877400204,0.8538339693507969,0.0209347196728729,0.0267568988830418,0.2270367500734035,0.0562755487149115,0.0216308618717268,0.0347648976243217,0.4881801204303234,0.1158561530579885,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1,2,2.47183424,1000.0000003482254
2206,0.4400437371924779,0.4913623220961189,0.00365407074566,0.2935754008029613,0.1572283478293697,0.011719501361781,0.0660235901417992,0.013381856526134,0.352017521867157,0.2919200684525356,9.134120781371808e-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,1,2.206901399,499.99999993085834
2207,0.5764728597287776,0.7427547617985281,0.0268453453156238,0.2231328059763222,0.4155351293277726,0.0118621935246749,0.2091794465409467,0.0227120545743237,0.349124798267509,0.3987262630590357,0.0072142556048614,1.0,0.712742524374197,0.3572295121293469,0.2907654679287866,0.9499860832859524,0.004791383437122,0.5452244452306336,0.0243566027908981,0.0,0.8556532798883216,0.0226520656457604,0.0308726799558444,0.0987670656754141,0.0790736641433735,0.010122882129478,0.5908965425207152,0.4880207396321409,0.240343120152813,NC1=NC(=O)C(Br)C(c2ccccc2)=N1,2,1.919891632,3200.0000005474185
2208,0.5763683753004172,0.7206776389948903,0.0326886913834398,0.3613001912916812,0.4647128427439395,0.047020697610018,0.0106847729436012,0.0306729752547898,0.3491208792597244,0.4725769470711802,9.134120781371808e-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)n1,3,1.643799918,6250.999994748918
2209,0.4410134025196608,0.9378625824759578,0.0109622122369801,0.0212424308053177,0.3691432776729967,0.0335766908642588,0.142906540960239,0.019590580006277,0.3515872360505796,0.428394026373758,0.0499645747147606,0.8882967459589185,0.6313963184618377,0.3622426521829834,0.1357717498104665,0.8269888661920536,0.006668792743928,0.5351017871386867,0.0249959591242973,0.0,0.8540100020647111,0.0,0.0324575744068237,0.0064543735329626,,0.0,0.1748346592523879,0.4882698086783336,0.0,CCOP(=S)(OCC)OC(C)C,2,2.326849745,1000.0000001315673
2210,0.5740445659038518,0.7520974690154874,0.0122448979591836,0.302499049456883,0.4578571153911768,0.035158504085343,0.0107090253659365,0.0449002043134802,0.6348460314234313,0.4179913390448583,0.0285147803335563,1.0,0.5580277244397915,0.3574372110224847,0.1687103093499485,0.9508595197159408,0.0,0.383584172107868,0.0111097142651891,0.0286317194552897,0.8540135996451373,0.0284434671188973,0.0277633707030681,0.1226328035433306,0.0345428495674741,0.0269776244217971,0.0347734116519294,0.488186260051916,0.0725565956921309,c1cc2c(c(OCCN3CCCCC3)c1)OCCO2,3,1.4205118840000002,9999.999992333183
2211,0.4394218101132763,0.7109937330178039,0.008008867950672,0.3142879414647359,0.3502365945512978,0.0126340903972739,0.0098087379413146,0.0119034857091006,0.3524019332721018,0.2670098878158728,0.0496900265284907,1.0,0.4381044047802315,0.3583752905285857,0.1178610781917557,0.9555628513757238,0.0,0.6060345705667869,0.0072663924857671,0.0,0.7110148850325356,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353065946291,0.4883122720261929,0.0,CC(C)=CCC/C(C)=C/CO,2,1.734915279,2840.000000956409
2212,0.4423640297059201,0.7399271312411032,0.0375423108137532,0.261601558527868,0.5023875015157735,0.0616266582411716,0.0095743321313355,0.0397702057026231,0.3472333080959112,0.3937651357526298,0.1135920984907331,1.0,0.5088198686977968,0.3588450677682036,0.145198240461858,0.9578352699591482,0.0180424646224692,0.521828325492899,0.0340618882563172,0.1079578725763962,0.8558234148328983,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0316912782441449,0.0348476667964591,0.4879074304576475,0.0,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,2,2.8481533860000003,500.00000038014235
2213,0.4422697934545301,0.7107720322837505,0.0104119242265286,0.3160099104033738,0.3978239422556271,0.0235816948864559,0.0109403006683505,0.0127756549743119,0.3491453268829573,0.3897562799684683,0.038731355634728,1.0,0.4960293228111505,0.3572504149235844,0.1710030954837681,0.950065057250524,0.0,0.4107124328796795,0.0094466694204486,0.0561790697707233,0.856517880353525,0.0063445084526332,0.0123854846951463,0.0863747719086467,0.0036267719411177,0.0069812980203296,0.0348392783624303,0.4879543398933059,0.0,CCCC(=O)OCCc1ccccc1,2,1.624,4569.665598259255
2214,0.4422710607303366,0.9349720388560674,0.0104119242265286,0.2631029655249894,0.3803909143763813,0.0235816948864559,0.0080288607101042,0.0060968568336358,0.3417633030374944,0.3940349329264669,0.0686389859456524,1.0,0.4720202803063509,0.360037262852183,0.1209957500234507,0.9636937383040476,0.0,0.4378079781829432,0.0094466694204486,0.0280895348853616,0.8565468290933588,0.0,0.0121452812409014,0.0297581444920154,,0.0,0.0348392952764902,0.4879543547754255,0.0,C=COC(=O)CCCCC(C)(C)C,3,1.545233829,5250.999994890286
2215,0.4411033438192639,0.937863264565022,0.0109622122369801,0.0212426807500246,0.434649359600603,0.0335766908642588,0.1429066443491822,0.014436951364793,0.3513503809279155,0.4685167697072667,0.0394734512273189,0.8789382482717093,0.62384134242169,0.3569948166714022,0.1804487569560193,0.8269885894708863,0.006668792743928,0.4475864380465499,0.0249959591242973,0.1138594016543095,0.8541119037140774,0.01366484520812,0.0321381101963865,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.174834662301677,0.488252719237533,0.0,COP(=S)(OC)Oc1cc(C(C)C)ccc1C,2,2.563199375,750.000000066402
2216,0.5741326049300428,0.9363783376088812,0.0343276786951443,0.1159550585156786,0.4926482491426782,0.0482206709712987,0.1356454467796728,0.0506014483055273,0.3472194035300834,0.427413982760403,0.0627637523931147,1.0,0.671023980845581,0.357249186464306,0.2223830288505283,0.8493478417419232,0.0226309608503734,0.5215574509205636,0.0402327544404733,0.0207670701090875,0.8560048611539248,0.1366419066225367,0.0441286866596341,0.1105504243091593,0.1049618921238522,0.1427529034332522,0.1745017003416519,0.487900924327063,0.1160126869299568,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,3,1.574872366,8899.999998402287
2217,0.3445403111884009,0.4913623220961189,0.0,0.2272697610492103,0.1572283478293697,0.0,0.2091793473468149,0.0113946908239465,0.352017521867157,0.2260824504397712,9.134120781371808e-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,1,3.35040249,64.0000000223729
2218,0.5742337464597751,0.9369410228022124,0.0657099309170806,0.2551629393645232,0.6207577323164668,0.1436631677736388,0.0085785779404223,0.1405176805990903,0.3488939503457576,0.4031075183351428,0.2270528317973029,1.0,0.5484611276316248,0.3600022453010111,0.1380715576669476,0.9633387478649904,0.0959371344944464,0.4123398099281596,0.0596181821447171,0.1632929622320866,0.8568133035181278,0.0967010374885707,0.0824058944567981,0.1878270325478555,0.5123317562228806,0.069560131763545,0.034889016572065,0.4878913441065307,0.0262371000715441,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,3,2.011,6706.641721173836
2219,0.996523315917073,0.9361520792065924,0.0284328668421781,0.2758476230856228,0.4388414257726999,0.0447678512127941,0.0660272581723102,0.015115935560684,0.3472816623239095,0.5031096057318859,0.009205005846731,1.0,0.8996585501235268,0.3573380734709656,0.3515475930629414,0.9505874784603836,0.0224437502141896,0.5251819307750927,0.025796950485803,0.0265388823119662,0.9966659314217026,0.0496144280521044,0.0545807717763347,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.2040017855758902,0.413188408854485,0.2258715427703772,O=[N+]([O-])c1ccc(Cl)c2nc(C(F)(F)F)[nH]c12,0,4.380083709,11.068999989102064
2220,0.439585489404136,0.704251748412017,0.016017735901344,0.280904652265394,0.365664597677613,0.0252681807945478,0.0070020267266686,0.0232360061678245,0.3524254227658649,0.2611730237402661,0.0856362067713114,1.0,0.4544039847809648,0.3610501702352485,0.0923510269255729,0.9686151838249972,0.0,0.6903079376026159,0.0145327849715342,0.0289035036829259,0.7113708010959306,0.0,0.0114450173108209,0.0416081845255553,,0.0,0.0347445574509291,0.4882608702940146,0.0,CCCCCCCC(O)CCO,3,1.241214092,10000.999991102324
2221,0.5734047411173522,0.7598580585602883,0.0206021496862566,0.3188120928206881,0.3765256836578033,0.0,0.0123838700067487,6.257541731269304e-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)cccc12,2,2.198783382,1001.0000010156698
2222,0.4394225556835238,0.710883433369589,0.008008867950672,0.2771669098504135,0.4667812190548784,0.0126340903972739,0.0095038437431056,0.0119034857091006,0.3524231790740815,0.2666110553441579,0.1364445350909003,1.0,0.3990050353235254,0.35860308732016,0.0979794389094112,0.9566681497009396,0.0,0.6224543482088424,0.0072663924857671,0.0,0.7110153256994585,0.0,0.0056581609580579,0.1461358475956571,0.0143816248715619,0.0,0.0347353309093664,0.4883121873530163,0.0,C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,3,1.773111814,5000.000003978595
2223,0.5760721890515843,0.9352012652137928,0.0200676973020051,0.1133963353549835,0.3861608478980671,0.0238309007783555,0.135776043849537,0.0283840736353523,0.3490166131820186,0.4818183885195717,0.0265434907426185,1.0,0.7392339036357792,0.3622658603144696,0.2009156758472894,0.8479251525400974,0.006048062309157,0.5454355934671584,0.0363822488820243,0.0559991900119529,0.8568391635637844,0.0261477517557235,0.0382801585219591,0.0129087470659252,0.0048356959214902,0.1412399180149476,0.1745148523996633,0.4876759225598583,0.1851157345863017,CNC(=O)ON=C1CSC(C)(C)S1,0,5.042021956,2.0000000002107545
2224,0.5751862999449029,0.7613546713381089,0.0139115976167382,0.2980181657789658,0.3917030890909428,0.0109284999221816,0.0660272420525392,0.0046793881286322,0.349078999532503,0.4989410443946048,0.0199652727488814,1.0,0.6997466075468884,0.3573868620913021,0.2643488901235548,0.950602930152821,0.0,0.4251131458056755,0.0126218997503636,0.0506045201291112,0.8580554984776114,0.0498346981699555,0.0257691275954694,0.1017606829483459,0.0406773778846502,0.0165119767599663,0.2040017835039521,0.4877817569241389,0.1049287943310727,CCn1c(=O)oc2ccc(Cl)cc21,2,2.165499324,1350.0000002553802
2225,0.574764558013863,0.9391422225227192,0.0241057819830162,0.2424293105242474,0.5447491108611615,0.047020697610018,0.0115435121336361,0.0554643252245317,0.3491399072813126,0.4266610015499343,0.0539597144001994,1.0,0.5822561727803754,0.3568720145599739,0.2233840648728738,0.9481743854029242,0.0060587090966886,0.3791639916359586,0.0218710152475709,0.1545683747624186,0.8565964899732362,0.104052373323259,0.0401105971372311,0.3587334481710422,0.2145582765345353,0.0497997438362182,0.0348440371038956,0.4879287611351259,0.0870279744537322,COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)C=CC4C(C2)N(C)CCC341,2,2.682602734,839.9999999907195
2226,0.5740524356119485,0.7272400889194228,0.0080405392030721,0.3097085230378863,0.3008355596526705,0.0118621935246749,0.0058249132146157,0.0242192931670989,0.3491595667165492,0.3314698737299482,0.0292568759261472,1.0,0.5567766273871486,0.362025918859051,0.1300654918310143,0.9732414888636544,0.0,0.4964907636104601,0.0072951276018749,0.085352973795941,0.8556503942200485,0.0146520146520146,0.0128514858471754,0.0307023477131375,,0.0191920985605302,0.0348051149757043,0.4880208798996595,0.1657767520051825,CCN1CCCC1=O,2,1.6967115380000002,2274.999998909483
2227,0.5737692327331982,0.7147789503809177,0.0095251291593261,0.3548111367701217,0.4669529144104017,0.0,0.0111196273825268,6.257541731269304e-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)cc1,2,2.040792555,2369.9999972864543
2228,0.4413978372451537,0.9352046236742484,0.0067578534808685,0.2595309576828891,0.3403608046865115,0.0118621935246749,0.0098321406217372,0.0059087712177403,0.349121349783359,0.3150963672524839,0.0496900265284907,1.0,0.4579877125762187,0.3582972061575359,0.1424154694817049,0.955106146011817,0.0,0.5261826004655563,0.0061313553995079,0.0280895348853616,0.8556385750626208,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0078539602728708,0.0348050337919463,0.488021209238701,0.0,CC1=CC(=O)CC(C)(C)C1,2,1.832615763,2032.0000016865415
2229,0.573147117005169,0.937643833067397,0.0176092163344484,0.0212056843427147,0.4124261175687196,0.0223844605761725,0.1429125774289119,0.0072497633910528,0.3503490718455834,0.4248316368906831,9.134120781371808e-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,2,2.64138628,699.9999992210459
2230,0.5736909046829062,0.7400298019040736,0.0287891684316791,0.2860283447336598,0.3869077636014173,0.0379022711918217,0.0109588602568645,0.0292892943894509,0.3526217872297205,0.3846885051701651,0.0090982735100735,1.0,0.6118244193791298,0.357221000200394,0.172074851789214,0.949833785147544,0.0060587090966886,0.6277918595128271,0.0261202205420161,0.0286317194552897,0.7126833201444275,0.0154168328399009,0.0236541209131412,0.110242465987109,0.0426752498792811,0.0052359735152472,0.0347545097861315,0.4882579967419147,0.0891332187431794,CNCC(O)c1ccc(O)c(O)c1,0,3.785820809,29.99999996660915
2231,0.5737794757508323,0.7411484710130545,0.0230408361210633,0.0952425177466623,0.5500358271548393,0.0237243870493498,0.1390729947316503,0.0120055346543455,0.3488887849209254,0.3760384690218062,0.0145387629168595,1.0,0.6127976005242298,0.357264903578069,0.2824879492877947,0.8349796577913823,0.0,0.5577759809954187,0.0390797579066467,0.0915105996953168,0.8558247918708493,0.0310816167554526,0.0391514599707466,0.3571392397267149,0.1017526925799426,0.0260545589146503,0.1753677735461657,0.4879708780533177,0.079847965028395,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,2,2.0311393680000003,4249.999998511539
2232,0.5815815100396107,0.7461243333718635,0.0482036461529325,0.3352548597785925,0.4819389624659089,0.0593441834973329,0.0110565483396498,0.0172333235558341,0.3468393683727258,0.4690210314850015,9.134120781371808e-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-])cc1,2,2.082414806,2499.9999984731776
2233,0.4415798169460954,0.7566281863823413,0.0135157069617371,0.2845919387472446,0.4507052233479396,0.0237243870493498,0.0660273982064039,0.011754967018168,0.3489242325067531,0.3816184078551263,0.0088237253238037,1.0,0.5664728110288098,0.357066215315841,0.3143782060892544,0.9491195514329208,0.0058740282821991,0.5317690467307519,0.0122627107990158,0.0706502983327036,0.8558248047559153,0.0657863994994374,0.0177983648218863,0.244031252617998,0.1399420668643643,0.0315006468754609,0.2040017853692677,0.4879716171930639,0.0,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,1,2.947007568,290.00000017194117
2234,0.5765183018296554,0.7676550626510847,0.025127179872919,0.3319194089052189,0.4761449976484698,0.0118621935246749,0.0107292829766918,0.0155208807078354,0.3489020735439905,0.4474465863917147,0.0103079165089854,1.0,0.6202045031983485,0.3574514682558739,0.259676544123483,0.951092999114255,0.0058633814946676,0.4698282520154354,0.0227977227420484,0.0769001705539093,0.8558596378136475,0.0339864345865935,0.0328746400468606,0.1787967463310452,0.0827443628877408,0.0148060792128705,0.0348151418706286,0.4879704980324399,0.1880856994102294,Cc1cccc2ncc(C(=O)Nc3ccccc3)c(=O)n12,1,3.048129372,250.00000005014746
2235,0.4413922982586566,0.7156372859864355,0.0067578534808685,0.3083087218560774,0.3990196743541878,0.0118621935246749,0.0112560843288155,0.0064171610508044,0.3418378074249489,0.3435927888858522,0.038731355634728,1.0,0.4559417991963579,0.3570197159497517,0.180270973886816,0.9489303561898202,0.0,0.5391068273833157,0.0061313553995079,0.0,0.8546119699599616,0.0063445084526332,0.0057563447808805,0.1157223413934134,0.0072535438822354,0.0069812980203296,0.0348049617884977,0.4880212293563469,0.0,CCCCC(C=O)=Cc1ccccc1,2,1.631328446,4400.000001212918
2236,0.4394219420875456,0.7052923481723207,0.008008867950672,0.2734047704171761,0.3846895725263383,0.0126340903972739,0.0078754607743157,0.0119034857091006,0.3526114562634537,0.2392940062689905,0.0861037541776324,1.0,0.4180255570060848,0.3602719084916481,0.1000616093512354,0.9648420090717208,0.0,0.6950060859055307,0.0072663924857671,0.0289035036829259,0.7110146241732639,0.0063445084526332,0.0056480496845048,0.0932899135945354,0.0036267719411177,0.0222143542724669,0.034735311264827,0.4883122547214739,0.0,CC(CO)CCCC1CCCCC1,2,1.82608894,2750.999999309509
2237,0.5761344412711071,0.766376094867973,0.0138126249529879,0.2289961538707415,0.4596403003583699,0.0,0.2091795488560877,0.0097176174564247,0.34911942586497,0.4273145058378077,0.0103079165089854,1.0,0.6306314943192556,0.3568735619989035,0.2923855266290973,0.948308168389247,0.0,0.4837282733460922,0.0125321025125267,0.0195670613903706,0.8556884987033281,0.0368830730177017,0.026073488856184,0.1972923358559163,0.0794975898013985,0.0148126545206389,0.5908965430841697,0.4880198786096761,0.1410874361808182,Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1,1,3.2313731430000003,185.0000001331561
2238,0.4399786672859302,0.5084062396768333,0.011662938696332,0.3109097312243788,0.2904098105702824,0.0243535917590549,0.0059158282193116,0.0252610819904528,0.3524253841525919,0.2849825900169299,0.0292568759261472,1.0,0.4834678753255075,0.3619094687176221,0.0910319000786499,0.9728201037304196,0.0,0.4963519317234133,0.0105817065067078,0.0289035036829259,0.8532390605080205,0.0,0.0121241292649403,,,0.0,0.0347571070740502,0.4882129251121992,0.0,CCCCOCCO,2,1.950313408,1324.9999990787976
2239,0.4424277214822334,0.9586255226792694,0.0239276311882657,0.2383924234731025,0.5234379925133672,0.0473060819358058,0.0110439125477584,0.0234512669090392,0.3468418118605329,0.3940680970873909,0.106069357373655,1.0,0.5006130104310734,0.357352813654213,0.1750153938700232,0.9505406856615538,0.0055595223406923,0.422463610008102,0.0217093802194644,0.0820684711735597,0.856752892935286,0.0921458102662198,0.0238311426253481,0.2973499900910314,0.1585932280605275,0.0757376624428639,0.034850040061203,0.4879005594440686,0.0,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,2,2.267745322,2000.0000019652648
2240,0.5959639844440521,0.9368354304510544,0.0215760406975593,0.2593790653925462,0.4995894017063362,0.0,0.0660275058735835,0.0149877504587259,0.3254032906907374,0.3503117973122344,0.0366879453882705,1.0,0.584164261605995,0.3571436586104245,0.2530469655934753,0.9495400353948904,0.0053748415262029,0.500543203291356,0.0195757978484581,0.0219728006738215,0.7337586974316817,0.0214787666855541,0.0322363441777336,0.1657693355996663,0.009937452469845,0.017615856745006,0.2040017876360746,0.5276060365930442,0.2069665938884139,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,2,1.983337563,3500.000003863866
2241,0.574045816158465,0.9591778702752514,0.0277123458500762,0.236304729064606,0.514548662499143,0.0488498756810038,0.0114650301455674,0.0523582669431992,0.3491474990028945,0.3962558366804828,0.091115537641932,1.0,0.5650213876935092,0.3568848953211271,0.1999534809310263,0.9482258439847976,0.0169930729635839,0.3976582657986075,0.0251432265943499,0.1074915891428569,0.8556649963630061,0.1248791755746134,0.0324882461499921,0.296301842401655,0.1363100773188012,0.067847814510032,0.0348111379907893,0.4880004756803765,0.056598192163527,O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,2,2.3719044190000003,1450.0000004776357
2242,0.574062037190681,0.9376418034550834,0.0184524634296007,0.014819357661052,0.4740020908215299,0.0349166173374361,0.1437416258405669,0.0363157082077425,0.3489242325067531,0.3973392399825644,0.0205244918101572,0.9065370694759162,0.709564084939443,0.3570662153158417,0.227158336742232,0.8230091644625167,0.0054260711863822,0.5210770287417266,0.0408792945528995,0.0,0.8558692872231219,0.0549442366136861,0.0454163733877665,0.1198291723554432,0.0526785284123378,0.022339848892235,0.1749161472204402,0.4879716171930648,0.065920921547274,CC(C)COP(C)(=S)SCN1C(=O)c2ccccc2C1=O,0,3.967611213,37.0000000402036
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2254,0.5752259285967358,0.7525660375782889,0.0644985055127773,0.1140739496550886,0.5204025513616742,0.0727169548932475,0.1358801162273579,0.0617452443570776,0.3468392368119498,0.4418738800247337,0.0264106974155358,1.0,0.7816800668608589,0.358444317394184,0.2711014037118702,0.8451084562788572,0.0412811437807931,0.5291734086945374,0.0777500404087569,0.0487038047960944,0.8561885910189624,0.0988376951698503,0.0747609034577282,0.1622484246441106,0.175193185190105,0.0980915247921845,0.1745175805970027,0.487863693622527,0.1866020056671561,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,3,1.613242272,10000.000000915352
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2263,0.5769658691089241,0.7281536451874429,0.0198301629090045,0.3215505438558034,0.3332721828183382,0.0235816948864559,0.0091136424571487,0.0127756549743119,0.325249084143755,0.4121400663513865,0.0197823962175663,1.0,0.6261547830535111,0.3588629537722184,0.1902499676248324,0.95784298836824,0.0059250464290919,0.4155903151557957,0.0179917745730141,0.0243809785274503,0.8565236091409155,0.0,0.0178824294615098,0.0230484430189493,0.0145070877644708,0.0,0.0348392665313423,0.4879543175109846,0.1065928529198771,C=C(C)C(=O)OCCC#N,3,1.27821401,7332.99999503217
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2266,0.576557423924865,0.9366240203057956,0.0785367881391159,0.253701732863591,0.6509030227906332,0.1330009476102445,0.0127950983896539,0.0857687318236655,0.3471133147736254,0.4532475110634236,0.1366076330233378,1.0,0.5920873190531228,0.3557248006867047,0.1981019823001827,0.942621935926994,0.0767108288216462,0.4122059132198333,0.0712559041683877,0.294633414730738,0.8568351200464358,0.1222130409700297,0.0889323191455925,0.4064021433770748,0.7375693642394329,0.0388511409255852,0.0348833695618059,0.4878904953618668,0.0708334005945014,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,2,2.59433232,1999.9999982065942
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2268,0.5956325437100942,0.7544122005348621,0.0217660682119598,0.2979792846176711,0.4272037898737097,0.0235816948864559,0.0660273016990268,0.0230840173044056,0.3491313557920709,0.4052017871099967,0.0197823962175663,1.0,0.6967305887068466,0.3568253000062388,0.2442502858839472,0.948007113469748,0.0,0.4103313436953926,0.0197482085451051,0.0455362232165648,0.8565187189512595,0.0374905603607981,0.0317439631792295,0.1315157996863941,0.0628104440521866,0.0165625603475369,0.2040017846741276,0.4879541833527715,0.160488987219655,CCOC(=O)Cc1[nH]nc2ccc(Cl)cc12,2,1.696563874,4800.0000027792175
2269,0.5746749022064426,0.9352013988753108,0.0104119242265286,0.259395566411562,0.4330264975829304,0.0346731887198399,0.0109096509747737,0.0381722524981064,0.3417114017684685,0.4155126907822584,0.0097486974477096,1.0,0.5372170670657707,0.3572734931253995,0.1630099932856102,0.9501845046997334,0.0,0.4211220815472505,0.0094466694204486,0.0509198608394165,0.8565201823665985,0.0063445084526332,0.0195959561566745,0.0741274053874047,0.0024178479607451,0.0069812980203296,0.034839300243746,0.4879542206471428,0.081434073424699,C=CC(=O)OCC[N+](C)(C)Cc1ccccc1,2,1.930316915,2750.999999082634
2270,0.5732469732027872,0.7395709601826661,0.0103010748431283,0.2288636961925441,0.3209050782801613,0.0,0.2091794904176181,6.257541731269304e-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,1,3.014361838,179.99999992013184
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2272,0.5766555213786739,0.7555859234064275,0.0423405055523664,0.2789213982780103,0.5397065881184034,0.0462296961704186,0.0113100719968087,0.0619021204559028,0.3491047201825165,0.4168392889244586,0.0279555612722805,1.0,0.63787571563947,0.3568686663636081,0.2038675760702512,0.9483044065423972,0.0,0.3763017853967546,0.0384152583466532,0.1646291826758684,0.8558473876205994,0.0478061570484264,0.0595064042370518,0.2293219735773321,0.1245628390927531,0.0255799234475997,0.0348246687027486,0.4879629294960522,0.2154924074991605,COc1cc2nc(N3CCC(N(C)C(=O)c4ccco4)CC3)nc(N)c2cc1OC,2,2.614329733,999.999999397173
2273,0.5753019574884568,0.7293676936448821,0.0166867911082958,0.2805831018120874,0.4029258587928194,0.0,0.0660259141589948,0.0244404039406491,0.3545089469983365,0.3330732316485104,0.0279555612722805,1.0,0.6030173247586706,0.3586778524843484,0.1911135237490501,0.9572053682296134,0.0,0.4873008254133266,0.0151398142993121,0.0836950248833439,0.7176353238583955,0.0231113592555256,0.0258325320951948,0.1051296181680381,0.011975337097903,0.0187327883335702,0.2040017838509819,0.5353573747279098,0.2685129239399669,NC1CCN(c2cccc(Cl)n2)CC1,1,3.0469590510000004,190.00000006190592
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2275,0.9965239560840512,0.9424845742655484,0.0433777390684692,0.0311789323248956,0.5055937379511218,0.0742401026295239,0.1359686277315441,0.0526652555237533,0.3454189541224891,0.453485027107996,0.032750564734397,1.0,0.9331580360957582,0.3574434496639987,0.2670878275635909,0.8462977355952414,0.0427178997330307,0.5390277605004047,0.0544638206928754,0.0559991900119529,0.9966175374909184,0.0309080689853293,0.0861995529652741,0.0965633610463138,0.0628104440521866,0.0131380684921482,0.204001795769235,0.4131880791222323,0.1473935653136068,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0,4.643344089,10.000000006717716
2276,0.5771281281600349,0.9374222563225094,0.0736633741760525,0.0312695162526105,0.4929891657324365,0.0836879647390972,0.1357456333763931,0.0652016766478398,0.3493836153846484,0.5313213479446317,0.0363019469481683,0.7841549516446249,0.7895435415784913,0.3599100197074977,0.2201173784706206,0.8696085456308159,0.0386804445823966,0.5026416202203012,0.070357931790018,0.0,0.8542370476692934,0.0782781376696353,0.0827375798737039,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1650846316273017,0.4880338784117586,0.2765781658887807,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,3,1.540566309,10000.999989544332
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2280,0.4428059486108466,0.7500990321120209,0.0354401314356974,0.3108964572962805,0.545602167376428,0.094041395220036,0.0111630877808364,0.0789191196567202,0.3488873103858653,0.4373746614296796,0.0584224106444807,1.0,0.5321366227285177,0.3570628345681356,0.1509940244690624,0.9490914882762126,0.0118500928581839,0.4167722221038124,0.03215459492466,0.0578070073658518,0.8569666140952639,0.0084593446035109,0.0515826216013856,0.1708031299665558,0.0575264994862477,0.0060459814369954,0.0348737721302786,0.4878635221492368,0.0,CCCCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCCCC,3,1.670819482,9700.000002515293
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2282,0.4399151520648148,0.7058326074674958,0.00365407074566,0.2944268960066264,0.2680811909648863,0.011719501361781,0.0056544224503907,0.0124033920325368,0.3524415397288256,0.2391863255683442,0.0589715070170204,1.0,0.4346989114008482,0.3622055100783913,0.0815295998548638,0.9740465176669332,0.0,0.4927070414763634,0.0033153140209407,0.0,0.8534761549721296,0.0,0.006245394785309,,0.0072535438822354,0.0,0.034752597114325,0.488240467005303,0.0,CC(C)OC(C)C,3,1.081469737,8469.999999273798
2283,0.4426311890165755,0.9352019724560904,0.0208238484530572,0.2567042741000028,0.4529253470724074,0.0471633897729119,0.0084909538482534,0.0249803446982472,0.3488427452412715,0.4578573361738275,0.0973369732576649,1.0,0.5050166702627515,0.3596495601418917,0.1332347011667592,0.9617899995541762,0.0059250464290919,0.4147570890792694,0.0188933388408972,0.0280895348853616,0.8568681819922361,0.0163520205682701,0.0246589021763091,0.0952485885257535,0.0305022958324329,0.0157079205457417,0.0348584475389284,0.4878617732372134,0.0,CCC(=O)OCC(=O)OC(C)C1CCCC(C)(C)C1,2,1.992466304,2751.00000220184
2284,0.5769649226601803,0.5141450914924587,0.0094182386824758,0.1196107327204917,0.4280113563803355,0.0,0.1356453179413241,0.0058780490671669,0.3252525294486041,0.3188521261685869,0.124001673011956,1.0,0.4625283394957269,0.3609501653878971,0.1193567596807199,0.8493713121634455,0.0,0.5289937644251876,0.0176325856216662,0.0251673370741379,0.723013923681563,0.0,0.0120739775226632,,,0.0,0.1745016974103808,0.5348788798958919,0.0628036031770991,CCCCCCCCCCCCCCSC#N,3,1.407298181,10000.999993037076
2285,0.5736909046829062,0.7400298019040736,0.0287891684316791,0.2860283447336598,0.3869077636014173,0.0379022711918217,0.0109588602568645,0.0292892943894509,0.3526217872297205,0.3846885051701651,0.0090982735100735,1.0,0.6118244193791298,0.357221000200394,0.172074851789214,0.949833785147544,0.0060587090966886,0.6277918595128271,0.0261202205420161,0.0286317194552897,0.7126833201444275,0.0154168328399009,0.0236541209131412,0.110242465987109,0.0426752498792811,0.0052359735152472,0.0347545097861315,0.4882579967419147,0.0891332187431794,CNC[C@H](O)c1ccc(O)c(O)c1,0,3.785820809,29.99999996660915
2286,0.4395605708219712,0.9363693171717076,0.00365407074566,0.0252279961656508,0.3728126378473945,0.0109504058776372,0.6409830740335278,0.0151493019710851,0.3526182398250234,0.3311086643765382,0.029629283731155,1.0,0.5203190849613053,0.3574727011685732,0.1833451067545041,0.4902336854031527,0.0082557247140177,0.4609542953906062,0.0033153140209407,0.0289035036829259,0.8531405237814428,0.0044862449501523,0.0136640901845204,0.042623743686067,,0.0069812980203296,0.1399230077071057,0.488309223467137,0.0,CCO[Si](C)(C)c1ccccc1,2,1.865116017,2459.999999630481
2287,0.4394237144920843,0.7058326074674958,0.008008867950672,0.2793005150169425,0.2680811909648863,0.0126340903972739,0.0071210093876807,0.0113950958760366,0.3524415397288256,0.2384916119947193,0.0492224791221697,1.0,0.4346989114008482,0.3608187910358379,0.0815295998548637,0.967481635840528,0.0,0.68843006107738,0.0072663924857671,0.0,0.7113011477841482,0.0,0.0055715922330881,0.0258174941318504,0.0072535438822354,0.0,0.0347353292988219,0.4883123040775963,0.0,CC(C)CC(C)O,2,1.59571815,2592.0000005664842
2288,0.4402578133350274,0.5084062396768333,0.0153170094419921,0.3216408417929183,0.2904098105702824,0.0360730931208359,0.0036870176280793,0.0391270681048691,0.3524253841525919,0.2917799693324557,9.134120781371808e-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,3,1.239359487,6923.999994763248
2289,0.4424081866399187,0.76809791623605,0.0267265781191234,0.3151485637221145,0.4771862659202136,0.0354247838441305,0.0120068094879129,0.0112589689847476,0.3472879270604059,0.4459559029642927,0.0103079165089854,1.0,0.542705082663659,0.3564388129177828,0.2764531095541492,0.9458161498824432,0.0059250464290919,0.3749705137314744,0.0242488461054937,0.048677497658882,0.8560775129678777,0.0317169797829767,0.0242744260975744,0.2274057565305417,0.1806189509641986,0.0149940658196352,0.0348493690322136,0.4879005706643315,0.0,Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O,2,2.228792561,1655.0000007805127
2290,0.3445408852597662,0.9351925835905788,0.0,0.2173145762795901,0.2707471917108931,0.0,0.2092171362454655,0.0157660190452665,0.3524658694710768,0.2600879252318107,0.0166887353134423,1.0,0.6583267817980005,0.3615041301086161,0.2597715379905436,0.969000329205162,0.0,0.7156023904649542,0.0,0.0679590146572742,0.5707946152555031,0.0,0.0167286945266552,,,0.0,0.5909052756957499,0.7925220609917087,0.0,CC(Br)(CCl)CBr,2,2.506472075,779.9999997616726
2291,0.5740463116808419,0.9598476629596028,0.0246085631148676,0.2308256219199786,0.5684557254986643,0.0487071835181099,0.0115868626735403,0.0593612775910597,0.3524440407215332,0.3890690169238613,0.1497211552648689,1.0,0.5124084728305831,0.356861527793827,0.1620872212080326,0.9481189886004197,0.0111190446813847,0.3921132380756531,0.0223271852157827,0.1837736286664053,0.853859398468815,0.1450356857050422,0.0327860600233495,0.3252107215179483,0.1302517623369239,0.0853677233558068,0.0347770477322196,0.4881779081845619,0.0418911190445578,COC12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,2,2.6699209390000003,999.9999992664953
2292,0.5815759246450665,0.9378629767864072,0.0280409350937271,0.0212428106240486,0.4344431241254303,0.0457574845886798,0.1429066111264615,0.0194138528525794,0.3472894493090044,0.4689699970122923,0.0103079165089854,0.872007946751793,0.7756424154314542,0.3571946820104169,0.2310070791058948,0.8269886067782762,0.0115556003608853,0.4478637742760051,0.0404913704854438,0.1647370327957167,0.9952013465242192,0.01366484520812,0.0501738564963692,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748346626756962,0.4852853643384495,0.0740584453048208,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,1,2.759805719,481.99999993249446
2293,0.9965236139956264,0.9361520559424368,0.0277004691304261,0.2754051715144416,0.4825067525431765,0.0570833414103219,0.0111590382555263,0.0112589689847476,0.3418082741222387,0.4651456574127103,0.009205005846731,1.0,0.757216599286811,0.357222931278732,0.2867889092580308,0.9499916792844506,0.0175777531536891,0.5807851191866207,0.0251324509258095,0.0,0.9966183347895368,0.0163520205682701,0.0478020465611206,0.1728570212230493,0.056942298091203,0.012091962873991,0.060876344215065,0.41318826327375,0.1176240615089412,O=NN(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O,2,2.537442683,900.0000006569051
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2299,0.5731504977459825,0.9376366425000876,0.0207129990696569,0.0243937174567753,0.2946231170265869,0.02248664393561,0.1391589203950924,0.0130652370409071,0.3503790058383729,0.4153069901409566,0.0103079165089854,0.87390590809628,0.7595453574340922,0.3637467160089669,0.1500040898307627,0.8417175813925136,0.0066715834648809,0.5409557849643473,0.031403890016343,0.0,0.854155029623225,0.0,0.0306308855790856,,,0.0,0.1745780111893846,0.4881489378781735,0.1320989554723939,CCOP(N)(=O)SC,0,4.491806968,4.999999995077056
2300,0.4413999582347681,0.7120843294026994,0.0067578534808685,0.3121309103428066,0.4906508152066001,0.0118621935246749,0.0102853525619797,0.0059087712177403,0.3472524772339619,0.2904615036814702,0.1371866306834912,1.0,0.4129191349188364,0.3582516214789338,0.1284984471373819,0.9549623836033088,0.0,0.5191568803966295,0.0061313553995079,0.0280895348853616,0.8556374819558377,0.0,0.0056163961565392,0.1733054196541337,0.020586428030542,0.0,0.0348050834059979,0.4880210798047484,0.0,CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,3,1.5192016169999998,10001.000006294571
2301,0.5747206498618971,0.9379612928782404,0.0208436429858073,0.2573292450948378,0.4568609599815406,0.0237243870493498,0.0087129583132465,0.0549920072597544,0.348916313167711,0.3755221207574353,0.0394734512273189,1.0,0.5787489020933179,0.3593270290594704,0.1492911427210777,0.9601104510030736,0.0053748415262029,0.5179112412844573,0.0189112982884646,0.1416501744010624,0.8558339715338381,0.0237763429564489,0.0331836458628575,0.0731501029267455,0.0072535438822354,0.0162230705805885,0.0348148905707343,0.4879713054320851,0.2118419173877339,CCC1(CC)C(=O)C=CN(CN2CCNCC2)C1=O,2,2.29672575,1340.0000007638787
2302,0.5741279682067042,0.7564210799273142,0.0195609572636037,0.2797487753910505,0.440823994491879,0.0237243870493498,0.0111507231694879,0.0362983792954206,0.3489242325067527,0.3962172589832616,0.0279555612722805,1.0,0.605534278473642,0.3570662153158412,0.2144625277479775,0.949119551432923,0.0,0.5334627160535073,0.0177475260860975,0.0286317194552897,0.8558489581554726,0.0594109893309166,0.0260656549413039,0.1717067734122481,0.0823457121221682,0.0372583760433204,0.0348149902095802,0.4879716171930643,0.1563752199819594,O=C1c2ccccc2C(=O)N1C1CCCNC1,2,2.320839018,1099.9999992413193
2303,0.5732579786044132,0.7122305815297071,0.032375937765989,0.2835754763923869,0.4219227996156925,0.0479352866455109,0.0660272744537832,0.0309122573918007,0.3473195496666413,0.4632548078262143,0.0090982735100735,1.0,0.7009711257574566,0.3574603552787374,0.2190173965053912,0.9509041649657948,0.0121067714058457,0.3832913604714211,0.0293744724412276,0.0219728006738215,0.8565393452437092,0.0125062767852494,0.0360534616333886,0.1114880957810687,0.0191754998287492,0.0060459814369954,0.2040017847840908,0.4879305936427217,0.0660598639835241,NC(=O)OCC(O)COc1ccc(Cl)cc1,2,2.518765048,743.9999994651914
2304,0.5736086459261045,0.7399916385605445,0.0447079316692729,0.285013696771056,0.4703241814414376,0.0725742627303536,0.0660691859056049,0.0412132468211805,0.3468372535866181,0.4328757276406087,0.0184810815636996,1.0,0.7479098634464544,0.3574575640005705,0.270319525607191,0.9507420138150932,0.0366416294059962,0.393397834361181,0.0405632082757134,0.0219728006738215,0.8560456058205088,0.0161929921688284,0.0535197988265002,0.1362337742967089,0.0773702405475076,0.0052359735152472,0.2040105796629094,0.4878636912692753,0.0595131894157641,O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,2,2.526503399,1000.0000008024875
2305,0.5748331199224197,0.7368669186824721,0.0391219145272075,0.3020881711603085,0.5212625422730636,0.0474487740986997,0.0068724875432513,0.0605695377900953,0.3488702457329523,0.3994199119436069,0.1137850977107842,1.0,0.5892246232787617,0.3614493984993311,0.1456782668363339,0.97052993007613,0.0,0.5342373030438454,0.0354950521721951,0.1707059475918821,0.8562012070341075,0.0103605389184842,0.0514466698115552,0.1502740634323726,0.0140462249144829,0.0,0.0348346348292594,0.4879697524991363,0.1874510988876997,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O,2,2.156574031,2750.999998542816
2306,0.5761713887279891,0.7620367549637921,0.017466695698648,0.2274504881557007,0.4126868836522019,0.0235816948864559,0.2092538540834396,0.0225559808315127,0.3491211942810791,0.4731694113461077,0.0292568759261472,1.0,0.7916223952620005,0.3619095291950402,0.2944317753393128,0.9717657690462952,0.006048062309157,0.4293992815376374,0.0158474165334674,0.0,0.8565364002642807,0.0394919525275693,0.0437310562659227,0.0342767195912239,0.0456588129002588,0.0347806855668152,0.5909140104971751,0.4879538988006621,0.1729174476516776,CCCCOC(=O)n1c(Br)nc(Br)c1Br,0,3.963877938,44.00000003980157
2307,0.4422927460007531,0.938135807135164,0.0307844573328846,0.238600481257935,0.5297931124191817,0.0497644647164967,0.0098378796770869,0.0339240099021955,0.3472671227893266,0.3937151516687142,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.9579187542119224,0.0059250464290919,0.5802985888352874,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946142,0.4879320319938894,0.0,C[C@H](CCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@@H]3O,2,1.931,4601.804566068852
2308,0.4409722989606106,0.7073525645038273,0.0189710801876521,0.288111388180964,0.429913139895746,0.047792594482617,0.0060026946713729,0.0374696800044039,0.352425376101448,0.3147017952030295,0.1064254545261436,1.0,0.4885905687262978,0.3619092692520198,0.1016448924517817,0.9728172122049332,0.006243389911178,0.5104841419363331,0.0172123345485892,0.0289035036829259,0.8541162601294309,0.0,0.0254906434055566,0.0682632099550349,0.0140064392381388,0.0,0.0348001794938462,0.4881101284994392,0.0,CCCCOC(CC)OC(C)COC(O)CC,2,1.930895526,2912.0000030069755
2309,0.5742286072586922,0.7033535022454666,0.0012826857222035,0.3185860314007874,0.238286411496581,0.0,0.0052691294108968,0.0258805895575799,0.352450652307626,0.1882539344075048,0.0197823962175663,1.0,0.4306048670854104,0.3624747663866822,0.0698810160371959,0.9756913338801112,0.0,0.5306215233030678,0.001163772202367,0.0,0.7117716224218916,0.0,0.0064980891290188,,,0.0,0.0175200214839775,0.5355401291946721,0.2038574364091508,CCCN(C)C,1,2.241377113,499.9999995060893
2310,0.5769752078849384,0.7141007421429033,0.0245927274886676,0.3552945679729119,0.445981927268711,0.0235816948864559,0.0110561797507019,0.0062221406517245,0.325362277775107,0.4685185024417463,9.134120781371808e-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)cc1,2,1.87187564,3199.9999964733124
2311,0.5736019970739157,0.7539451875005987,0.004762564579663,0.3234160394324726,0.4394858579591048,0.0,0.0124167948222621,6.257541731269304e-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)cc1,2,2.039548813,2002.000000000898
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2327,0.5815762222262879,0.9378647541315988,0.0347987885745956,0.0307407680464948,0.4444906487425835,0.0570518982362036,0.1357304810604916,0.0183970731864513,0.3472969943458048,0.57037549154968,0.0205244918101572,0.8330519221876651,0.7059099560816824,0.3574391950530466,0.203847546184221,0.8698216150567003,0.0126515040798492,0.4691111273030126,0.035096352436199,0.0530777646239325,0.9952015078948604,0.0094099417609976,0.0510603706358633,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1650821903697925,0.4852841593087267,0.070031427805784,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,0,5.18437119,1.800000000495353
2328,0.6090071777656021,0.7399026828788114,0.0301629090045329,0.1180081787733879,0.4323567885166954,0.0126340903972739,0.1356450744495363,0.0440453118192335,0.3524348799636875,0.3200439931497002,0.0576196423803269,1.0,0.6557251407434003,0.3619591414979523,0.158058085518251,0.8493956519593945,0.0,0.5361213797138642,0.0364540866722939,0.085352973795941,0.746751408590304,0.0176865462444915,0.0460825953725185,0.0522523665582967,0.0024178479607451,0.0061562224411596,0.1745016956460522,0.4883116227365833,0.3721190018876264,CC/N=C(\O)CCCSCc1nnnn1CC,2,2.7115761060000003,500.00000002572995
2329,0.4422533960941242,0.7430873693311746,0.0147667214315406,0.3297323947015859,0.3902961695763217,0.0244962839219488,0.0124474518506506,0.0112589689847476,0.3473818225320235,0.4223725346750097,9.134120781371808e-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)c1ccc2ccccc2c1,2,1.79649968,2751.000000070001
2330,0.4400404719729618,0.7043108348579347,0.00365407074566,0.2958801324982621,0.2677615743295912,0.011719501361781,0.0088252278680304,0.0134201716986649,0.3523538340054392,0.263660525515631,0.0295314241124171,1.0,0.4549299252087643,0.3591530183481986,0.1050752565993125,0.959346625067208,0.0,0.4930047444425245,0.0033153140209407,0.0311036371654511,0.8533462089743383,0.0,0.0060803883470607,0.0182557251738753,,0.0,0.0347571086490664,0.4882213674678002,0.0,CC=CC(C)OC,2,1.917913282,1209.9999987057506
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2332,0.4423042473544554,0.7078018169771633,0.0104119242265286,0.2273816265000531,0.2393144360165433,0.0235816948864559,0.2091793508238312,0.0186721526948241,0.348939431101894,0.4067816386784218,9.134120781371808e-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,1,2.9415824130000003,175.00000007349516
2333,0.4411042069236066,0.9378637341729852,0.0109622122369801,0.0212425673468475,0.4452131785488127,0.0335766908642588,0.1429066796965453,0.014436951364793,0.3513490061402714,0.4685624153145385,0.0394734512273189,0.8758435599834624,0.685021235273215,0.3569923163299472,0.2026527623444541,0.8269885871956023,0.006668792743928,0.4477316229741365,0.0249959591242973,0.135832202328131,0.854112126195541,0.0160413042753415,0.0380140496519328,0.0817818570503079,0.0737783374074686,0.0045344860777466,0.2040017895452323,0.4882527034960856,0.0,COP(=S)(OC)Oc1cc(C)c(Cl)cc1C(C)C,1,2.790660874,499.9999998204783
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2335,0.5742476551608975,0.7360258671543379,0.0178823808863991,0.2705446489974445,0.5250890739700538,0.0360730931208359,0.0112073465469815,0.0753719407717952,0.3524456701032942,0.3280035242507765,0.0271121381145933,1.0,0.5430658952829596,0.3572446555880831,0.1677718271291374,0.9500299259775224,0.0060587090966886,0.4959150552535489,0.0162245649323826,0.2339975910626405,0.8535088849429049,0.0207210778369684,0.0333538747664806,0.2245022487132249,0.0376271162851974,0.0248453626272512,0.0347720883330372,0.4881716434104223,0.0995016785729293,COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1,1,2.946429677,434.9999996848896
2336,0.5740492750248991,0.959192391764432,0.0866287931273382,0.2318527685457211,0.6532663105247899,0.1692167328939745,0.0099285267598604,0.1336533260059357,0.3468283075442281,0.4305845684452231,0.253910530771645,1.0,0.5598073248932011,0.3591096050680599,0.1576332038490451,0.9590974920707176,0.1225950349371606,0.4145056204349505,0.0785977263339379,0.1938530309422653,0.8576020083635076,0.1942113228181269,0.0940761240377436,0.3641933615349003,0.434955938249635,0.1092462585755456,0.0349285311721308,0.4878631184619558,0.0252584162959401,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,0,5.2010000000000005,4.997951748671057
2337,0.6027276419716536,0.9421813113527482,0.137496783388428,0.0320144655522183,0.6281967652773511,0.1647205120236692,0.1360414068979299,0.081579219319836,0.3449565407240395,0.4743269497615884,0.0323692842114697,1.0,0.7926549478229149,0.3567825204171291,0.3059274746903078,0.8460926317489162,0.1054996596426602,0.5232561122111141,0.1367899283418041,0.0514198157113353,0.8565817999954218,0.0654062725540206,0.1472624551223172,0.3696352264201805,0.3025336541189292,0.024183925747982,0.1745798877552221,0.4878236837826534,0.1255220480373496,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)=C2,3,1.886292729,10001.000005515498
2338,0.441398230294437,0.9402347716774978,0.0067578534808685,0.2445926075810482,0.4176879051139016,0.0118621935246749,0.0105727996408561,0.0059087712177403,0.34910836908919,0.3122965674123782,0.0701231771308342,1.0,0.4353841900332044,0.3581036740887422,0.1384816469775591,0.95421045202019,0.0,0.521665212825086,0.0061313553995079,0.0539789362881981,0.8556388411974456,0.0894345564941895,0.0058898544870832,0.0676609755660857,0.0512502846513989,0.0641842925259534,0.0348050466373017,0.4880211687558567,0.0,CC1C(C)(C)C2=CCCC(=O)C2C1(C)C,2,1.852012545,2900.9999967688927
2339,0.441417658207931,0.7310631808100988,0.0067578534808685,0.2968197504783945,0.357177034134059,0.0118621935246749,0.0661078423649907,0.0053620662121454,0.347338404379873,0.3728662082777582,9.134120781371808e-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)c1,2,2.421278523,794.0000006677037
2340,0.4429378760752851,0.9436838073352752,0.0645222589520774,0.2305341558486356,0.5700689958719362,0.1220533431210625,0.0103554531803289,0.0869846612492462,0.3488867562387296,0.4524768735276187,0.1319620602477415,1.0,0.5554299367132789,0.3580573086413813,0.169065731798522,0.9539780828878878,0.0818191317365048,0.4161385052016175,0.0585406152906736,0.0991573386462953,0.8569362042587745,0.1118718791087203,0.06153945652295,0.1614329369053195,0.2948920155920682,0.048070076373143,0.0348829366096606,0.4878617515086653,0.0,CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O,2,2.793,799.7709220846757
2341,0.4416322360391997,0.7666883175669827,0.0295334428630812,0.316423615635007,0.450838635421745,0.0489925678438977,0.0118488070172774,0.0220791913203917,0.3489041570885968,0.4089040740341665,9.134120781371808e-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)c21,3,1.5846488159999998,6251.00000255135
2342,0.4423377718532106,0.9369126918882102,0.0190265048793523,0.2611146316906563,0.4802366317059438,0.047020697610018,0.0660274387719372,0.0317952697302122,0.3491505997631484,0.4334105393534637,0.0659451517615588,1.0,0.56811061888259,0.3574603551937392,0.1825877141924842,0.9509041642779504,0.0055595223406923,0.3797778526473477,0.0172626210017779,0.0219728006738215,0.8565767204188208,0.0568375509407449,0.0311696313151362,0.1088400517827475,0.0063365542356283,0.0412285638369633,0.2040017870239253,0.4879284632516546,0.0,CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1,1,3.116368617,249.99999999121457
2343,0.4394275702922576,0.7148673976223818,0.008008867950672,0.3515103561401813,0.2987700250050758,0.0126340903972739,0.0109557497961603,0.0052246875684245,0.3545202965712822,0.3304916613490051,0.0103079165089854,1.0,0.4955915634770945,0.3572165134564886,0.1958539368203825,0.94985895983312,0.0,0.6111852020103616,0.0072663924857671,0.0,0.7121833653952626,0.0146520146520146,0.0058043469933129,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347353823558803,0.4883122519303245,0.0,Cc1cccc(O)c1,1,2.650170999,242.00000014441858
2344,0.5740467156988738,0.7287682619745717,0.0116946099487321,0.2906420773261326,0.4715573927713989,0.0235816948864559,0.0660644994822796,0.037895662698422,0.3491029759399833,0.3980473855589136,0.038731355634728,1.0,0.6037696889683546,0.3572285493299698,0.1831027399360699,0.9499923502955622,0.0,0.4106266898615878,0.0106104416228156,0.1335915457694328,0.8565187990564751,0.0094099417609976,0.0311545419348146,0.145708265290939,0.0140064392381388,0.0060459814369954,0.204010577163211,0.4879541693330789,0.0653610336913589,CCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,0,4.220462443,19.999999992973965
2345,0.577009393389398,0.9374994934765116,0.0288604287495793,0.268502271362818,0.406212534061397,0.0118621935246749,0.0057091215022018,0.0471122521270706,0.3253595025218129,0.3645948234280304,0.0467110546907966,1.0,0.6231255579778432,0.3621176787593446,0.1695933067250234,0.9741884006612872,0.0,0.5082246780615624,0.0261848745532587,0.0572634389105794,0.8556419331174936,0.1560237365750411,0.0307639859016099,0.0453001663274032,0.0160333704833553,0.1656494628766261,0.0348051674430593,0.4880205898550583,0.3381528557155755,CC(C)(N1CC1C#N)N1CC1C(N)=O,2,1.796972504,3099.999998623841
2346,0.4413923787538962,0.7156383133468992,0.0067578534808685,0.3048444778802284,0.4111070059521428,0.0118621935246749,0.0112590454599016,0.0064171610508044,0.3418376233372463,0.3436292518784671,0.0482058353433089,1.0,0.4499464161251141,0.3570197372004131,0.1724981059102815,0.948930460567184,0.0,0.539105912367355,0.0061313553995079,0.0,0.8546120130345756,0.0063445084526332,0.0057635129021436,0.1185098795445041,0.0072535438822354,0.0069812980203296,0.0348049643413587,0.4880212212073032,0.0,CCCCC/C(C=O)=C\c1ccccc1,2,1.734,3732.4108425375002
2347,0.4427019766956332,0.9361186889896654,0.0324867871493893,0.237706246666729,0.4434526171545943,0.0715169815319668,0.066545488566719,0.0470135667554104,0.3472194052121548,0.4080435230212025,0.0429249294260248,1.0,0.7260691312605185,0.3619507937320851,0.2506518921862979,0.9726237194190114,0.0279166083966254,0.4137728329386775,0.029475045347605,0.0,0.8566315987949567,0.024384081499972,0.0539783850559793,0.078167467011202,0.0215683802248714,0.010321135910023,0.2040281869354743,0.4878636076995469,0.0,O=C(O)CCC(=O)OCC1COC(C(Cl)(Cl)Cl)O1,2,1.97575609,3400.000003014087
2348,0.5736944375732518,0.9377039997000768,0.0994675270690235,0.2476930693604256,0.5602845511635012,0.1732189094198633,0.007456832539522,0.164526783600818,0.3524456098800075,0.3930561225968298,0.1451272301678777,1.0,0.6096540523587433,0.3607227035069248,0.1482478681882966,0.966759215968824,0.1038049380942577,0.5183637341088274,0.0902462240261488,0.0,0.8544515455410707,0.0844631102735957,0.0920287927144036,0.071746909723495,0.335794878788006,0.0391629173564782,0.0348722852575164,0.4880998795011689,0.0349514953508743,CNC1C(OC2C(OC3C(O)C(O)C(O)C(O)C3O)OC(C)C2(O)CO)OC(CO)C(O)C1O,2,2.302315341,2499.9999975063934
2349,0.5747415415006414,0.7456458693360335,0.0273639620736752,0.3408865433202597,0.3221922480717478,0.0227906934468565,0.0073794398639795,0.0110722843636215,0.3473629639694215,0.4238194186380175,0.0103079165089854,1.0,0.7140012011608955,0.3604049120875783,0.2157759345979841,0.9654557802685956,0.0058633814946676,0.4045590337243022,0.0248271403171638,0.0,0.8557848508258,0.0179449798006093,0.0244373173226017,0.0169152438915214,0.0345428495674741,0.0086035824144016,0.0348178162941979,0.4879625265906627,0.2550487974636327,Cc1ncoc1C(N)=O,2,1.661276154,2750.999998951649
2350,0.5769641912398826,0.5012734680289649,0.0094182386824758,0.1203479463967065,0.1572283478293697,0.0,0.1356642156005811,0.006386438900231,0.3252070566024868,0.3183784036334822,9.134120781371808e-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,1,3.085884932,60.000000047267214
2351,0.5732469270910949,0.7391188472026822,0.0103010748431283,0.3385838253747991,0.2991212361387174,0.0,0.0109594516256221,6.257541731269304e-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,2,1.800846791,1695.0000001077888
2352,0.5751449781184175,0.7438367119499069,0.0242601793384667,0.3368690660388797,0.3769721204030182,0.0226480012839626,0.0107283332694902,0.0122879927188453,0.3526836964936017,0.4105955657899022,9.134120781371808e-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)nc2c1,2,2.215277926,999.9999989109148
2353,0.4411045354005785,0.937863122045865,0.0109622122369801,0.021242616307122,0.423894194268219,0.0335766908642588,0.2091795615125101,0.014436951364793,0.3513579962937238,0.4687494536323778,9.134120781371808e-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,2,2.1678053,2487.0000007128083
2354,0.4425988399164997,0.7287908806221712,0.0208238484530572,0.3068251521053092,0.4173607693256904,0.0471633897729119,0.0092455647077418,0.0254887345313112,0.3467673001171675,0.415304057576764,0.0394734512273189,1.0,0.5374817807329962,0.3588566920796603,0.1596160292833697,0.95781325658492,0.0,0.413348649653168,0.0188933388408972,0.0487619570549006,0.8568384289255166,0.0,0.0245813937414345,0.0543962054771444,0.0218178223680351,0.0,0.0348577319817475,0.4878635271829878,0.0,C=C(C)C(=O)OCCCCOC(=O)C(=C)C,3,1.354587388,10001.000006609758
2355,0.5743315535209523,0.7457505664455075,0.0177398602505987,0.3078754296762356,0.5328464374136573,0.0235816948864559,0.0113184245212415,0.0507460803363831,0.3491376244420687,0.3549450552879833,0.0482058353433089,1.0,0.5458114656573093,0.3570288040260847,0.1803193408207002,0.9490223262655958,0.0,0.3821111561824277,0.0160952569098974,0.1674973461058896,0.8556573191643485,0.0459499049643091,0.034122730153058,0.2653034172054748,0.0431878877343735,0.0289664506554546,0.0348069180235638,0.4880099082958256,0.1406819383402353,CCOc1ccccc1N1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1,1,2.896008945,499.9999997789428
2356,0.5742379609636521,0.7397317996170322,0.0147983926839406,0.2713418623303222,0.3356353979242673,0.0237243870493498,0.0660252496052067,0.0365178863197763,0.3472433210259917,0.3928913062782788,0.018242276453929,1.0,0.6957688817111589,0.3617150648499163,0.1780584371775537,0.9710604523149384,0.0053372199503231,0.4922067940465263,0.0134264830013828,0.0616637058756298,0.8558251308941055,0.0,0.0235319956241478,,0.0345428495674741,0.0,0.2040017818034852,0.487971292829232,0.1230692947314725,CC(=O)C(Cl)C(=O)N(C)C,1,2.53255268,480.0000003060408
2357,0.5760723939770303,0.71179229806567,0.0237217680476652,0.1184502953790264,0.3708690543713454,0.0355504021401366,0.135645173746709,0.0376182148079047,0.3490399223555905,0.4818336520804014,9.134120781371808e-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/COCCS1,0,3.711,37.00541761665895
2358,0.99652388390455,0.9361540000832216,0.0049367564678635,0.2753926526470257,0.5292934372725993,0.0443065588501541,0.0117261782747601,0.0138657597339222,0.352441091762527,0.4643679356402603,0.0275947462026169,1.0,0.5913664769762811,0.3568452515672477,0.2402185193269306,0.9480856341045212,0.0116527067245972,0.3750906581005125,0.0044790862233077,0.0535126528546587,0.996618313353772,0.0375323920150038,0.0308368400524897,0.3693291218622875,0.1084841805237515,0.0252880485976612,0.0608763558299741,0.4131883424307421,0.0514379783525152,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(C(F)(F)F)c1,2,2.583666834,999.9999999517711
2359,0.4436973640406332,0.9409699855157392,0.0423484233654664,0.0315957523750766,0.5197558538609562,0.0792538984171732,0.1359165236605465,0.0439075501308378,0.345639202692254,0.4729664402186436,0.1514394673422297,1.0,0.5515706289457686,0.3611737543289576,0.1326592057570708,0.8462431826174949,0.03347742769764,0.4100291865682214,0.0414324455379752,0.0,0.8569382956310067,0.0,0.0488535366944576,0.1073717005301483,0.0239506741958061,0.0,0.1745516957987771,0.4878399310664361,0.0,CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O,2,2.347159449,1899.9999986395421
2360,0.3469846963879353,0.9361129333008632,0.0,0.2357485211885015,0.2955057826082213,0.0,0.0665704577771959,0.0152760184644877,0.3524428836813533,0.336047609017055,0.013621917163017,1.0,0.5999106173045115,0.3627289944347398,0.4150306842534401,0.9753822222923042,0.0091016364808979,0.728379255249998,0.0,0.0257235867297421,0.5713525316377126,0.0,0.0278302954044389,0.0129087470659252,,0.0,0.2040426467392209,0.7941490743279513,0.0,ClCC(Cl)C(Cl)(Cl)Cl,2,2.274402849,1150.0000004924802
2361,0.5747180336593372,0.9368509329184724,0.0246719056196678,0.2597635227980822,0.4697528838350114,0.0362157852837298,0.0117223360426297,0.0229759964532162,0.3473348318708388,0.4039116673237099,0.0564706720529779,1.0,0.5661907790497063,0.3566252945985796,0.194906082289803,0.9470278051401698,0.0114845687697843,0.5026309593699725,0.0223846554479984,0.0476976480920531,0.8556690756352815,0.0587628752057599,0.0251410361203841,0.1965411025710806,0.0666130185854964,0.027663943618449,0.0348405454229514,0.4879384831793538,0.0656846098510269,CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21,2,2.284402135,1419.999999235429
2362,0.4401090707649993,0.7515815097794498,0.011662938696332,0.3295059147382509,0.3403972358000342,0.0243535917590549,0.0109678628544694,0.0124118755421647,0.3526621338660966,0.3799808165026718,0.0103079165089854,1.0,0.5303441805156587,0.3572030541848793,0.1854275736169537,0.9497517726911648,0.0,0.3803558507936431,0.0105817065067078,0.0,0.8535890126547401,0.0161929921688284,0.0120779845553292,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347612805108821,0.4881968786804829,0.0,COc1cccc(C)c1O,3,1.44143118,5000.000003631057
2363,0.5736611701170744,0.9356392328620856,0.0260258516597715,0.0270386085480451,0.4071020959572411,0.0328512176329117,0.6409655449740326,0.0503724001553064,0.3524254088865668,0.514274250172976,0.0279588886434693,1.0,0.6075790586072825,0.3626461418633854,0.1198537022677825,0.4909026705313467,0.00873915549145,0.4816552478963394,0.023613081661608,0.1197523623178442,0.8539363924629284,0.0,0.0383821999758672,,,0.0,0.1399243093771736,0.4882608856720067,0.1537864440632911,CO[Si](CCCNCCCN)(OC)OC,2,1.797,3772.4667985699675
2364,0.5736040175001615,0.764391487645459,0.0328945545240404,0.2811845708891828,0.5132215958103729,0.0706023924964739,0.0104330315735199,0.0388463308126635,0.3488887751990117,0.4343808990279512,0.0599066018296624,1.0,0.580681845636794,0.357779601495612,0.1705980071793657,0.9526980994988122,0.0177241211403831,0.3778132909412349,0.0298450099674933,0.0498463261947567,0.8569060725786793,0.0200628419829468,0.0450102481966758,0.1689633558587532,0.1997104411046825,0.0091629536516826,0.0348649533919808,0.4878635273516575,0.0482694940388406,CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1C1=COCCO1,2,2.261552355,2001.0000021232281
2365,0.5747123700653252,0.7098695985555943,0.005103030542964,0.3586829202435126,0.273497521298272,0.0,0.0098295939765139,0.0051008047451051,0.3548210810227134,0.3033104455799248,0.0103079165089854,1.0,0.5049650571239144,0.3581936366635355,0.1963771926343361,0.9548447971301768,0.0,0.535675163302797,0.0046299455828738,0.0542193706370654,0.7136256492449485,0.0089724899003046,0.0065571733926903,0.0365114503477506,,0.0054076901935295,0.0175673145386872,0.5354242753787429,0.1763237334260063,Cc1ccncc1,2,2.171125296,627.9999998238187
2366,0.5732476785654808,0.741482155348254,0.0250677962746689,0.3361841143826457,0.4262620267707718,0.0244962839219488,0.0113855135958227,0.0110708833688522,0.349162563921847,0.3716962256208456,9.134120781371808e-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,2,1.7847924830000002,3499.9999987151864
2367,0.4399675554449611,0.9365584713514844,0.0049605099071636,0.2582940244557747,0.3571522413650921,0.011719501361781,0.0101271899885438,0.0118950021994728,0.3418027364990927,0.2993457057171558,0.0574873158318387,1.0,0.4497614344806672,0.3579937094147735,0.137121464666508,0.9537007370435964,0.0,0.510546285952797,0.0045006375603886,0.0,0.85376047807159,0.0281763019410346,0.0064165589075874,0.0487920064683835,0.0048356959214902,0.0443178118872227,0.0347536859853971,0.488243452318001,0.0,C=CC(C)=CCC1OC1(C)C,3,1.3865707180000002,6251.000002921772
2368,0.5732538260208091,0.4779311584761417,0.0170589283239969,0.4784758962526688,0.0971598494714073,0.0118621935246749,0.0003493253870546,0.0065424448688931,0.3382445661492917,0.3906955149034508,9.134120781371808e-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,3,0.908923961,5554.999998424309
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2371,0.5740644243834019,0.9379382053744668,0.0252103169104693,0.256538621345919,0.4995988577775907,0.0473060819358058,0.0103619572966927,0.0297971434749645,0.3488896677907705,0.4084484140965829,0.0788555612468242,1.0,0.5591848101370805,0.3581077268033696,0.1784661683547933,0.9541559166074268,0.0,0.4341879900539465,0.0228731524218314,0.0487619570549006,0.8566615733683715,0.185703933945081,0.0318361222188197,0.1586374228001468,0.1173244065789978,0.185054018757738,0.0348497365724466,0.4879012726394384,0.057775002313553,CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,2,1.83017215,4899.999995274231
2372,0.5736029241360987,0.7521024900855153,0.0151744888061917,0.2889868677297194,0.525763564013772,0.0235816948864559,0.0116855800815557,0.0060968568336358,0.3491003236136152,0.4286785251870861,0.0599066018296624,1.0,0.5065621578206927,0.3569665755525008,0.2052922345929332,0.9487206239593928,0.0,0.4480113964487512,0.0137677125051633,0.024880933399369,0.8566185446865737,0.039267779137946,0.0195880356483767,0.3018013740472818,0.1696266782337875,0.0165179284674899,0.0348393874429761,0.4879540740503907,0.0462416478207559,Cc1ccc(C(C)C)cc1OC(=O)c1ccccc1Nc1cccc(C)c1C,2,2.028217911,3499.9999975617166
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2376,0.4422528019879574,0.9349716739275016,0.0147667214315406,0.2631030067405442,0.3500011717746052,0.0244962839219488,0.0079991248207772,0.0112589689847476,0.3472793055782646,0.3932171156535107,0.0686389859456524,1.0,0.4742502448818179,0.3600372901931638,0.1082736177748097,0.9636938909858608,0.0059250464290919,0.5803259728046022,0.013397747885275,0.0280895348853616,0.8556537519126652,0.0,0.0112260674860583,0.0233287394257254,,0.0,0.034838545221001,0.4879530292449855,0.0,CC(C)(C)CCCCC(=O)O,2,1.884188702,2065.999998055167
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2385,0.4413987126527559,0.7100270906372249,0.0067578534808685,0.3157120261066931,0.3131462271604935,0.0118621935246749,0.0095334552333229,0.0059087712177403,0.3473058846595136,0.2888288522622066,0.0496900265284907,1.0,0.4530308393938337,0.3585196930090578,0.123884987421362,0.9562706522681726,0.0,0.5191679260692644,0.0061313553995079,0.0280895348853616,0.8556366045082685,0.0,0.0056069360315997,0.042623743686067,0.0036267719411177,0.0,0.0348050444969865,0.4880212012820225,0.0,CC(=O)CCC=C(C)C,2,1.548387697,3570.0000038067624
2386,0.9965225533144048,0.936179656508636,0.0,0.2746890602069166,0.3733093791564678,0.032587057488373,0.066067702107613,6.257541731269304e-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,2,1.662,4682.097787657015
2387,0.6057667965673013,0.7395195102551352,0.0110691027138304,0.3383849906805273,0.3716849515806901,0.0,0.0109587425830927,0.0193747825076058,0.3529480906281314,0.317811005364265,0.0103079165089854,1.0,0.5409805659698111,0.3572055683820255,0.1707010477021986,0.9498896960649696,0.0,0.5181134618336128,0.010042923079686,0.0616637058756298,0.7428589415799381,0.0125062767852494,0.0197380331785391,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0193486509491553,0.5239096123949571,0.3096098532695326,Cc1ccccc1N=NN(C)C,1,2.668715972,350.0000001672333
2388,0.5747704231820803,0.740131966653558,0.0063857162651675,0.2289958480014423,0.4570702599305724,0.0,0.2091795514570776,0.0309188188853724,0.3529457229210965,0.3243744156926759,9.134120781371808e-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)c1cccnc1,2,2.547131742,899.9999995309045
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2392,0.5732483708760527,0.9365986419374016,0.0735723193254023,0.259356435121364,0.5830068788126169,0.1212814462484635,0.012135040906433,0.0759057349198682,0.3471689742750174,0.4207574987227533,0.1024303056881833,1.0,0.6045624093699133,0.3564237146095135,0.2159498414349398,0.9458839913609156,0.0820285644074285,0.3762694292589187,0.0667516747184856,0.1837164371171726,0.856137602214306,0.0726965585925839,0.0672304484184788,0.2895463201683624,0.5191533050630507,0.0268729609250677,0.034861862187269,0.4879714647707688,0.0289688501226669,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)O1,1,3.259845872,289.99999968428324
2393,0.5742542075567425,0.7527612917975938,0.02548744036897,0.3140419259394649,0.5391482866992364,0.0579491975321996,0.0116186291711565,0.0639660952195892,0.3491333888463198,0.4232150650407379,0.0097486974477096,1.0,0.5939104156743612,0.3567662638904348,0.205364194153731,0.9476661003477016,0.0,0.3765620382275487,0.0231245846877749,0.1667220198191919,0.8560737188337935,0.0608843618402252,0.0466618265162515,0.2691107377226723,0.0890048495165476,0.0320743847135936,0.0348291971076969,0.4879628445928228,0.0931464576406794,COc1cc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)cc(OC)c1OC,2,2.613281421,1000.0000008212007
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2395,0.5955294547867644,0.7564208462902174,0.0169639145667966,0.1157144307903172,0.3911514550919035,0.0118621935246749,0.135772382281947,0.0212486749682174,0.3490554850433549,0.3846504771024991,9.134120781371808e-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)c1cccc2nnsc12,2,1.669495151,4501.000003205926
2396,0.5761663051738555,0.7664160933501021,0.0255072349017201,0.3194472234407638,0.5259795764869838,0.0235816948864559,0.0114211402721807,0.0472319314875632,0.3488735831735852,0.4307797784151878,0.0307410671113289,1.0,0.5872159055970642,0.3568732330261098,0.2042534410487806,0.9483076718132232,0.0,0.4162433023373222,0.0231425441353423,0.0286317194552897,0.8565902181569567,0.0337867379934499,0.0397896022146779,0.2479303298035484,0.0966949180664278,0.0148126545206389,0.034844045436742,0.4879123498009293,0.1429208605015273,CCN(CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1,3,1.704104739,7499.999999788608
2397,0.4413981549414092,0.9584342825755624,0.0067578534808685,0.2222472461498851,0.3802479686350777,0.0118621935246749,0.2091794356114353,0.0107884892721244,0.3491067598512546,0.3255757113057523,0.0568129409255384,1.0,0.5276495012900688,0.359507889426535,0.1738720665661295,0.961042908095587,0.0,0.5242621272597285,0.0061313553995079,0.0236892679203112,0.8556432199533819,0.1501502834594549,0.0116908294883962,0.0379734386122595,0.0345428495674741,0.1346615462188158,0.5908965421199656,0.4880211952955934,0.0,CC12CCC(C(Br)C1=O)C2(C)C,2,1.715501945,4450.000003005134
2398,0.595872479615968,0.7481010152825947,0.0265840574833231,0.3353180332278034,0.4843206430705821,0.0244962839219488,0.0110719090957926,0.0210831129005617,0.3491480519841196,0.3903786968104345,0.0103079165089854,1.0,0.6098498837153592,0.3572500914111094,0.2463056967198167,0.9499983243171028,0.0,0.5019921520052768,0.0241195380830085,0.0265388823119662,0.8556477797620236,0.0414156657958585,0.0328229220068134,0.1982580853111034,0.0752348684251875,0.0255936158939185,0.0348064413240406,0.4880122143746019,0.1798864196307623,Cc1cc(NC(=O)c2ccccc2O)n(-c2ccccc2)n1,2,2.346447742,1321.0000009679104
2399,0.9965229904189428,0.9361513293850025,0.0113541439854312,0.2758473845735611,0.41645424172224,0.032587057488373,0.0660689763011029,0.0101390340728975,0.3530980829281162,0.5009822687741518,0.009205005846731,1.0,0.8128971106114149,0.3573591989816195,0.3763511764602128,0.95050543164875,0.0119117249191058,0.5739200030127252,0.0103015391246565,0.0219728006738215,0.9966163972412988,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040105752206275,0.4131886520665485,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(Cl)cc2[nH]1,0,4.890049085,3.285000002169684
2400,0.5769742393857908,0.7610799179089062,0.0405431619786614,0.1126536266027743,0.4361310858321067,0.0471633897729119,0.135873653048443,0.0265055141974393,0.3253583366071205,0.4363428670430685,0.0095658209163945,1.0,0.7496831847036349,0.3581675972167177,0.2534532576071585,0.8450203781389668,0.0118500928581839,0.4057653841814213,0.0469280364935974,0.024338748829441,0.8568325098626807,0.037360200340906,0.0422599353138075,0.0741478153784424,0.1071078164083419,0.0380608036779684,0.1745125512631971,0.4878586846753512,0.1291268964562254,COC(=O)Cc1c(C(=O)OC)sc(N)c1C#N,2,1.965799409,2750.999997509176
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2402,0.4426722842155959,0.939063018986886,0.0244779191987173,0.0296057916238657,0.4210682363085212,0.0572605691101522,0.1357858900346038,0.0204712327811161,0.3490640812789387,0.5017511224660806,0.0292568759261472,0.8283700911719243,0.7412852811472037,0.3607164511102816,0.2144545544118167,0.8681983138006887,0.0233821294435601,0.4582264230789999,0.0257322964745604,0.090296809216264,0.8566865125131916,0.0,0.0491629877883736,0.0276797269807246,0.0239506741958061,0.0,0.204014989365774,0.4878959025452691,0.0,CCCC(=O)OC(=C(Cl)Cl)P(=O)(OC)OC,2,2.424578851,1094.9999987411193
2403,0.4413919762487337,0.7284043175413316,0.0067578534808685,0.2896652269594152,0.3568538620714234,0.0118621935246749,0.0112218939761846,0.0064171610508044,0.3418105709075672,0.328860248786109,0.0292568759261472,1.0,0.4710602384416982,0.3570117894938396,0.1856911349071873,0.9488952312857304,0.0,0.5342586467938337,0.0061313553995079,0.0258894014028364,0.8546102860155678,0.0115556796277628,0.0056678163781109,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0348049533361009,0.4880212545665559,0.0,Cc1ccc(C(C)C=O)cc1,2,1.626794811,3500.0000028716304
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2405,0.5740487201641093,0.958543660957206,0.0412280528118133,0.2374899034785711,0.6066535685612212,0.0725742627303536,0.0660655117206641,0.0717447053836612,0.3488695137819217,0.4012345575520867,0.1135920984907331,1.0,0.5787103973196661,0.3572259395083386,0.189833313416171,0.9499833267403268,0.0405912223861662,0.4195682031964003,0.0374059373933657,0.2349490178982534,0.8566643991358669,0.1075765578488566,0.0548277546966542,0.4085698601766299,0.1176076580663804,0.0796640617892193,0.2040105952760104,0.4878975834884678,0.0311987384830028,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)cc1,2,3.0860000000000003,530.4819668439654
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2455,0.4394277575172509,0.7395709601826661,0.008008867950672,0.2288615469115016,0.3209050782801613,0.0126340903972739,0.2092161179816005,0.0052246875684245,0.3543451502614699,0.3514778601457022,9.134120781371808e-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,1,3.702266783,50.000000051961486
2456,0.4413980380905888,0.7272486543877696,0.0067578534808685,0.27718999094743,0.3850618284226775,0.0118621935246749,0.0078967828882841,0.0059087712177403,0.3491552932626652,0.2954687431928576,0.0955782338862133,1.0,0.4275137932016021,0.3607088384026047,0.1139025092694431,0.966847495468852,0.0,0.5207186643618362,0.0061313553995079,0.0539789362881981,0.855638510270758,0.0125062767852494,0.0058474940120099,0.0860656319994788,0.0145070877644708,0.024776892701235,0.0348050411014819,0.4880211844072653,0.0,CCCCCCCC1CCCC1=O,3,1.464853846,6250.9999939228055
2457,0.4394267205582651,0.7060793893070243,0.008008867950672,0.2699953298515319,0.1611874666934929,0.0126340903972739,0.1358646722633079,0.0103302915141737,0.3456152977630563,0.3151851902560621,0.0103079165089854,1.0,0.6819447711684015,0.3637013280637574,0.2012711326295737,0.8452469465300471,0.0,0.6488212762684271,0.0187927659345198,0.0302896683678868,0.7121636426484621,0.0,0.0107786748347025,,,0.0,0.17451215221262,0.4883122895640888,0.0,CC(O)=S,1,2.580468784,199.99999997743552
2458,0.5815991541438865,0.939147999444032,0.0490152219956847,0.0295952327979527,0.6294836137017406,0.0694413628345733,0.1357862719724918,0.0798704822728261,0.3472155931063209,0.4523636472487946,0.0586052871757957,0.8209909981038526,0.6150020513283995,0.3570350825240747,0.2034333468403926,0.8681699343134927,0.0300993548639358,0.4126503180133839,0.0479948276791005,0.2957254287531279,0.9952031943833536,0.0624597131791574,0.0793843617461536,0.4699479387808397,0.1820421404004215,0.0471144146448353,0.1650809861663798,0.4852828594349739,0.1067115331792752,CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,1,3.557775631,193.99999985322862
2459,0.098171029123603,0.3049049991972882,0.0,0.2514088237127624,0.0,0.0,0.6410879786175172,0.0098501514193333,0.2463405926454837,,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+],2,1.302081885,1999.99999945556
2460,0.5758763323712366,0.9378651504183488,0.0211682733229082,0.021242313536949,0.4542770132178181,0.0335766908642588,0.1429066543103844,0.0234966303542498,0.3515741407281796,0.4702728028984331,0.0599066018296624,0.8733866141925111,0.6903621168580427,0.3596694452211632,0.1719291908087944,0.826988817572936,0.006668792743928,0.4666916355912602,0.034255850290045,0.1289899628742173,0.8541237172669148,0.01366484520812,0.0464781641251141,0.039770111768074,0.0426752498792811,0.0031415841091483,0.1748346636124734,0.4882695078354906,0.1333817987311622,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,1,3.116020239,232.99999998305344
2461,0.5765164760056731,0.7649898736401191,0.025127179872919,0.3195635832250362,0.4479927446644151,0.0118621935246749,0.0097909477214881,0.0221368770507047,0.348901814678244,0.4465167787891472,0.029998971518738,1.0,0.6258663940087307,0.3582316283956453,0.2072377136713593,0.9551736241219634,0.0,0.473806956682318,0.0227977227420484,0.0828510900923551,0.8558587322640178,0.0276419261339603,0.0326113683666332,0.1224171985000225,0.0654095241471157,0.0078247811925409,0.0348151251354869,0.4879704980354034,0.2172269293831082,CCCNC(=O)c1cnc2c(C)cccn2c1=O,1,2.99172567,250.0000000217594
2462,0.5736096083190627,0.9378600084241964,0.0292404837783804,0.0157232733053622,0.4934498263235665,0.0578283489873034,0.1437063496934766,0.0388741823923562,0.3488669497922071,0.4647720304851897,0.0292568759261472,0.8871596194136125,0.7095898376462152,0.3571897763458252,0.2052246857065948,0.8235000675047252,0.011699385704943,0.4619910396086847,0.0506671934771286,0.0622072743309023,0.8567128574611086,0.0094099417609976,0.0569413158824687,0.1266579204276644,0.0427692057931648,0.0060459814369954,0.1749161608126154,0.4879054900855658,0.0517996566947081,COP(=S)(OC)SCC(=O)CNC(=O)Oc1cccc(C(C)C)c1,1,2.95719366,432.0000000349313
2463,0.574053324242745,0.7413270353535482,0.0197034778994041,0.3335019684015258,0.423999778892796,0.0362157852837298,0.0109300183467493,0.0365685932919509,0.3491291889661452,0.3951833006529711,0.0205244918101572,1.0,0.5810252125295093,0.3572408828851391,0.170035735159356,0.9499252447086768,0.0,0.3803501410946479,0.0178768341085828,0.0816021877400204,0.8556699468696686,0.01366484520812,0.0250211805775207,0.1117804136201414,0.0426752498792811,0.0052359735152472,0.0348087900406526,0.488004365860667,0.0822715579229493,CCN(CC)C(=O)c1ccc(OC)c(O)c1,2,2.049981186,1990.0000011862621
2464,0.5760511178218628,0.7432557640733073,0.0220629862032106,0.1172619882080254,0.4884930402184655,0.0356930943030305,0.1356453052787366,0.0353301795494552,0.3489078955945563,0.3602123224305586,0.0763857252661736,1.0,0.6256204584412507,0.3599189904947509,0.1751640233837801,0.8493697800366667,0.0058740282821991,0.4659893241335138,0.0291050807277167,0.1033614372166921,0.8558600230034253,0.0160413042753415,0.0372173433321507,0.1702746340780994,0.0925901242724322,0.0090689721554932,0.2040017892302571,0.4877229095319868,0.0547654133332586,CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)C(=O)C1,2,2.381563581,1494.9999994963214
2465,0.4420996409398583,0.9385727442260376,0.0227755893822126,0.0301409219225351,0.3398833024598953,0.035508052294682,0.1358009624646367,0.0099559285874069,0.3495259273773332,0.4530626959209382,9.134120781371808e-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)c1ccccc1,2,1.654844596,3500.0000034778705
2466,0.4417941938685064,0.9390598800259512,0.0281319899443773,0.2482301464007929,0.5017076913383643,0.0706023924964739,0.0660274673425528,0.0451489577215486,0.3488914502330507,0.4310777229010316,0.0465286449380761,1.0,0.6128179408929618,0.3571952662916798,0.2178191652345977,0.949539375028677,0.011618231437381,0.376741337650978,0.0255239668827786,0.1397109906509772,0.8559676689109048,0.0785207634120362,0.0437261765325499,0.1203541002756745,0.1942743828671537,0.02722951560846,0.2040017879515492,0.4879714853021235,0.0,COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OC)CC(=O)C[C@H]1C,3,1.549966474,10000.000001398586
2467,0.5752511449847268,0.7583385243032458,0.0167184623606959,0.3291664158767429,0.3405797208320749,0.0126340903972739,0.0095578614657838,0.0098415002797441,0.3490259640595279,0.4340713042940236,0.0103079165089854,1.0,0.6261547830535111,0.358393686589232,0.1902499676248324,0.9554939167918982,0.0,0.4435252648851594,0.0151685494154199,0.0844804205683139,0.8556611208535558,0.0195360195360195,0.0185050424244532,0.0379734386122595,0.0345428495674741,0.0040557676451471,0.0348069993147323,0.4880106099457432,0.1301423850782917,Cc1c(O)c(=O)ccn1C,2,1.842248606,2001.0000003003195
2468,0.9966814185020428,0.936151329385003,0.0113541439854312,0.2758498205487069,0.4164542417222401,0.0543117624806218,0.0107441643974901,0.0101390340728975,0.3530980829281163,0.5013066656056344,0.009205005846731,1.0,0.707796367603286,0.3573470568956475,0.3282245173779224,0.950725248055467,0.0289357017686975,0.5794686726432396,0.0103015391246565,0.0265388823119662,0.9967191443278216,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.0608862961299431,0.4131091568441409,0.1709511200158377,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1,0,4.950031806,2.491999999108813
2469,0.5744901530026902,0.9356422742948888,0.0,0.2530493886433018,0.4864645459438793,0.011091493833384,0.0660275172339898,0.0310583896178483,0.3524298909143842,0.340269898334103,0.1065369047799759,1.0,0.4508953576533948,0.3572443967458497,0.1278515821361486,0.94991033430124,0.0,0.5243123411418754,0.0,0.0219728006738215,0.5763191762871078,0.0125062767852494,0.0135213390211224,0.0922759307202098,0.0048356959214902,0.0060459814369954,0.2040017871192931,0.5354780250275915,0.0628226509378513,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,1,2.871218201,455.99999985157984
2470,0.4422700229717278,0.7078532676717171,0.0104119242265286,0.2995910931707577,0.4054766471647939,0.0235816948864559,0.0082571274247271,0.0127756549743119,0.3417154709508195,0.4121809625460379,0.0861037541776324,1.0,0.4594845966091582,0.3596653433898442,0.1169609309652168,0.961740376498196,0.0,0.4139804597549863,0.0094466694204486,0.0265811120099755,0.8565196685378856,0.0,0.0122586604031678,0.0285041298671685,,0.0,0.0348392836131982,0.487954322192306,0.0,C=CC(=O)OCCCCCCCCCC,3,1.5167849780000002,6459.999997606544
2471,0.4423143513457459,0.751821389079914,0.0215245749124091,0.3253148518836654,0.4571527054552955,0.0363584774466237,0.0116515301593137,0.0171051647851753,0.3472816080498771,0.4261552006456554,0.0197823962175663,1.0,0.5243848211777805,0.3567870704633643,0.2418014416728599,0.9477381572826898,0.0059250464290919,0.5350909311355718,0.0195291032847829,0.048677497658882,0.8558309919263946,0.0163169677066537,0.0173422844876994,0.2244136318697184,0.1007608521160168,0.0122172715355769,0.0348431022857295,0.4879126532582056,0.0,CCc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1,2,1.756960731,4450.000003931299
2472,0.4399154871726527,0.7051255433859057,0.00365407074566,0.2753907992459667,0.351335674097782,0.011719501361781,0.0074968511057887,0.0067413735579888,0.3417737770918844,0.3186612949077685,0.0584224106444807,1.0,0.4264165177321695,0.3604076147802351,0.1010859028750363,0.965377038371147,0.0,0.3737728758026223,0.0033153140209407,0.0,0.8533589535971892,0.0,0.0064135125545236,0.0478435346444765,,0.0,0.0347526016707357,0.4882403797024127,0.0,C=COCC(CC)CCCC,2,2.063539065,1349.9999985063878
2473,0.4429404823080871,0.750550083362945,0.0312357726795859,0.3009038388477239,0.5820143682631632,0.0707450846593678,0.0113781784590173,0.0382018140883105,0.3488873006552643,0.4425548302530092,0.2012817018657847,1.0,0.4835546276133731,0.3569078995340783,0.1379731622325378,0.9483195132272496,0.0177751392872759,0.4137540357703866,0.0283400082613458,0.0,0.8571631816794119,0.0103605389184842,0.0377384185253464,0.3114968210486858,0.0962106536458378,0.0052359735152472,0.0348766882364391,0.4878635238557557,0.0,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,2,2.298329179,2750.9999980790885
2474,0.4421485231009676,0.9385575852959052,0.0277360992893762,0.0295373481624588,0.3034654127169379,0.0472275536564631,0.1358006596633486,0.0220350153440332,0.3494798712804013,0.4692944408220806,0.02793973457779,0.8213894967177242,0.680567553893885,0.3625043893823674,0.1749375876392306,0.8680873335165383,0.0133411614306623,0.5253088805356276,0.0286884215441532,0.0,0.8537959816910909,0.0414421556739368,0.0298695839571094,,0.0145070877644708,0.0742240418620448,0.1650834023014689,0.488087386031012,0.0,C[C@@H]1O[C@@H]1P(=O)(O)O,3,1.294966683,7000.000005365192
2475,0.4435447432181383,0.7671137328041856,0.0171618598942971,0.3135448159367165,0.4409487327457537,0.0218569998443633,0.0123163394947625,6.257541731269304e-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)c2o1,3,1.3583616509999998,10000.999994238618
2476,0.5761541915850554,0.7674859257715674,0.0241136997961163,0.3235341199942521,0.4685980834368853,0.0,0.0114269440831421,0.0097176174564247,0.3491059325597355,0.4294699070709356,0.0205244918101572,1.0,0.5808127418986464,0.3568527094557247,0.2358318290567276,0.9482430258352378,0.0,0.4835965004508732,0.0218781990265979,0.024880933399369,0.8556886234939619,0.0411379764648241,0.0260977002942741,0.192526995599804,0.1167411261623289,0.0140026465988907,0.0348054192021199,0.4880198206449552,0.1893660284067985,Cc1ccccc1-n1c(C)nc2ccc(N)cc2c1=O,1,3.645612191,59.999999960118274
2477,0.4394275828674991,0.7391188472026822,0.008008867950672,0.2741938591258315,0.2991212361387174,0.0126340903972739,0.1355731880138617,0.0052246875684245,0.3543465752026088,0.3424487182712238,0.0073150520623366,1.0,0.6202473878658852,0.3574572284448357,0.2571662150057262,0.8506936771250285,0.0,0.6247552683737136,0.0212029237980639,0.0214165510182173,0.7122055753620948,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1744982631439852,0.4883122546985569,0.0,Oc1ccccc1S,1,2.8505705210000003,177.9999999020723
2478,0.4399987281850992,0.9352090004515716,0.011662938696332,0.2657021761895414,0.3917841047832096,0.0243535917590549,0.0112558904479717,0.0108867060429725,0.3540841408786056,0.3825298339052033,0.0484803835295788,1.0,0.5055086404785324,0.3569835568727909,0.1794735031880835,0.948702506935144,0.0,0.3878787990922281,0.0105817065067078,0.0524282837148027,0.8539577980468228,0.0578027392257451,0.0125708496355688,0.0832281087273516,0.0575264994862477,0.0280963668963592,0.034757508800943,0.4882121138993117,0.0,Cc1ccc(O)c2c1CC(C)(C)O2,0,4.171801998,11.9999999930915
2479,0.5760990494588938,0.9412042227723452,0.0424394782161167,0.0315781271301122,0.4563384552784469,0.0325460239323564,0.1359127128478823,0.0258356470900243,0.3468773735030959,0.4281890660386628,0.0073150520623366,1.0,0.7511059167035053,0.3574441216350155,0.2420092480457994,0.8463992540211679,0.0099489743934044,0.3930539595589165,0.0415150589967852,0.0514198157113353,0.8550571719621203,0.0213495499074952,0.0512969027301943,0.1109422942398845,0.0215683802248714,0.0096735702991928,0.1745499577181569,0.4879703049639373,0.2573807842952981,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,3,1.447637042,10000.000001412629
2480,0.577140120541672,0.7043394715880157,0.0188364773649517,0.2859956454492908,0.2920513742951754,0.0,0.0070224300845909,6.257541731269304e-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,1,2.711783134,210.00000017673432
2481,0.4423346818224283,0.937938184178681,0.0171697777073972,0.2565385416216902,0.5001025966790474,0.0354438884111308,0.0107540964138974,0.0181134609416756,0.3488891880855583,0.3994831221731069,0.0886045891416749,1.0,0.485779791734247,0.3579783528936401,0.1698533155867069,0.9535678849057762,0.0,0.4178622465223396,0.0155780248199565,0.0502703799302867,0.8566082872450416,0.1742653314975991,0.018534485494478,0.1768339303522716,0.1685005765982811,0.1896779152694886,0.0348439485347229,0.4879130940681356,0.0,CC(C)=CC1C(C(=O)OC2CC(=O)C(C3C=CCC3)=C2C)C1(C)C,2,2.367252798,1410.000000160038
2482,0.142661698246014,0.731162382613042,0.0,0.3420714836831829,0.3897503728477042,0.0,0.011777372581788,6.257541731269304e-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)cc1,2,1.815993555,2569.999999649727
2483,0.5958538760048688,0.7612270579872045,0.02547556364932,0.3240122035931272,0.4773376527374333,0.0362157852837298,0.0113869537475516,0.0278247128390446,0.3473612972448278,0.4595858536811019,0.0097486974477096,1.0,0.617558598561246,0.3568994592621231,0.2469933781592642,0.9484574509463428,0.0124829422817768,0.4137373189346943,0.0231138090192345,0.0,0.855676100723415,0.0487052513461005,0.0325388776991845,0.1950647302607859,0.0502375193054813,0.0253795221285933,0.0348409353347655,0.4879368253286046,0.1301834040987876,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,2,2.371528094,1199.9999991208558
2484,0.1778837418619732,0.494889799727604,0.0,0.2274583798599507,0.1572283478293697,0.0,0.2091793448564173,0.0054506833047608,0.3417001880200047,0.2321780830000494,9.134120781371808e-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,1,2.886803158,157.00000007834475
2485,0.4422882699027144,0.7299425853454081,0.0184207921772006,0.3201084423765813,0.3863420181572656,0.0362157852837298,0.0109179796296756,0.0179377671254238,0.3491406437608166,0.4194911013119308,0.0197823962175663,1.0,0.5471564197897221,0.357254050742982,0.1940822604968649,0.9500133760265492,0.0,0.4145752023016925,0.0167130619062157,0.0,0.8565240007513802,0.0115556796277628,0.0182220716034064,0.1045765082670896,0.0190096627068851,0.0060459814369954,0.0348408766505889,0.4879419914547077,0.0,CCCOC(=O)c1ccc(O)cc1,3,1.25571859,10000.999988803665
2486,0.9965229392126792,0.9361513799891624,0.0113541439854312,0.2287223195645618,0.4164286597971623,0.032587057488373,0.209179516043107,0.0101390340728975,0.3531241814589033,0.5008915220178803,0.0194215811479027,1.0,0.7690607265196272,0.3571339568603203,0.3072479675257674,0.9492795027432144,0.0119117249191058,0.5689373613117462,0.0103015391246565,0.0195670613903706,0.9966163953001572,0.0501838567207952,0.0363791794296354,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.5908965426025578,0.4131886529073282,0.1709715830602804,Cc1ccc2[nH]c(C(F)(F)F)nc2c1Br,1,3.63951606,63.99999994578737
2487,0.4399137814024505,0.9361506038748332,0.00365407074566,0.2270820323085357,0.4791302047650283,0.011719501361781,0.2091794569035079,0.0121294814454369,0.3524256242838529,0.3072183000308232,0.1148017414896449,1.0,0.4610387094286975,0.3569735396400379,0.1422170338194228,0.9487022948760624,0.0,0.5004661208325921,0.0033153140209407,0.0522213511292172,0.8533591772451544,0.0078926759647591,0.0125078625771507,0.1274553095343743,0.0190096627068851,0.0060459814369954,0.5908965433664316,0.4882403536011085,0.0,CCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1,1,3.169541598,250.0000002207178
2488,0.577167799251453,0.765289896881101,0.0239395079079158,0.2961637860149931,0.4483750098718407,0.0,0.0660665706074812,0.0051008047451051,0.3251945671558657,0.3942151431606164,9.134120781371808e-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-c1ccccc1,3,1.562863616,7500.000004140027
2489,0.5747186126922974,0.7539969578292197,0.0478513034699815,0.3280719115530213,0.5779007237056115,0.117480397943598,0.0112464112103971,0.0602924954201924,0.348888618041082,0.4483385025766558,0.0195893969975152,1.0,0.6045624093699133,0.3572328913607669,0.2159498414349398,0.9498464193429348,0.0118500928581839,0.3764390242164225,0.0434151685494153,0.0,0.8570911287440816,0.0367211798244599,0.0700371353448544,0.2819641089708866,0.1745747229790078,0.0137521692388858,0.034885707392681,0.487863527330629,0.0339790826586487,COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC,2,2.245122615,2999.999997972481
2490,0.4401944336659318,0.5126102432777891,0.0153170094419921,0.3019948503252783,0.3929200193696393,0.0360730931208359,0.0066971517452358,0.0386186782718051,0.3524254231372613,0.2922852907300596,0.0576803150518898,1.0,0.4776024322790459,0.3612642045910884,0.0977585104916429,0.9696885581872944,0.0,0.4944978030662128,0.0138970205276485,0.0289035036829259,0.8534051044406183,0.0,0.0188170419989693,,,0.0,0.0347683983951377,0.4881890574969614,0.0,CCCCCCCOCCOCCO,2,1.841942293,2940.0000025991344
2491,0.4422978345167823,0.7532254307668951,0.0264296601278726,0.2181932372030906,0.4823511135977473,0.0488498756810038,0.4201485224506192,0.0164210811358595,0.3472684366876685,0.403990451934392,0.0095658209163945,1.0,0.7001786618908662,0.3572368481439179,0.417392914781596,0.8650953234821498,0.0059250464290919,0.414732365407322,0.0239794543919828,0.0,0.8556731340512325,0.0347805633385086,0.0474767525908539,0.1894837380797445,0.1498424198278682,0.0090689721554932,0.9999825375610044,0.4879303624388397,0.0,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,0,5.959989031,0.8199999999460378
2492,0.5760875787174833,0.7133966257938124,0.0199568479186048,0.2944573119989468,0.3338920109842428,0.0,0.0056384788480646,0.0183022129970673,0.3524211563260839,0.3011357726770703,0.0587881637071108,1.0,0.4977651605749671,0.3621931083884147,0.0948769082202292,0.974419626927844,0.0,0.5493487067655739,0.0181067150374454,0.0528631719455289,0.7166775467675753,0.0,0.0185023838516658,,0.017271424783737,0.0,0.0176894049614236,0.5352338987646673,0.3482730197664896,CC(C)/N=C(\N)NC(C)C,2,1.6966536330000002,2879.999997247342
2493,0.5769663983723754,0.7291530645311984,0.0210811773788079,0.294279374650812,0.4365737853693621,0.0243535917590549,0.0110863545809841,0.0052246875684245,0.3253493860779711,0.3712993603175001,0.0090982735100735,1.0,0.5740753193163894,0.3572315099765731,0.2610984644472915,0.9499350539860276,0.0060587090966886,0.4115432151978602,0.0191268116592733,0.0,0.8539577277560656,0.0157544502136308,0.0183252096228637,0.172367972866246,0.0349164124699611,0.0130272794573251,0.0347568676090181,0.4882141514013347,0.0628487658585862,N#CC(O)c1cccc(Oc2ccccc2)c1,2,2.449569028,800.0000008370315
2494,0.5743075727000646,0.7540167239332118,0.0160810784061442,0.2980334052442285,0.4772327333385243,0.0237243870493498,0.0660274274105622,0.0191299208302789,0.3489222096554562,0.3881275717458439,0.0095658209163945,1.0,0.6517789759253664,0.3574089391651979,0.2692215360229336,0.9508317009126268,0.0,0.5101045776716024,0.0145902552037499,0.0776855870110055,0.8558327193687968,0.02037129732032,0.032317991509127,0.2221144379423308,0.0837562387264724,0.0122172715355769,0.2040017865771665,0.487970989690784,0.1311607970816325,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,3,1.700047165,6000.000005213035
2495,0.4437692991797262,0.9587765567728128,0.1057186405114907,0.233867167442844,0.6570025615886022,0.1953995027240152,0.0110360608939662,0.1335591752911283,0.3468509100893316,0.453019574861662,0.2565030373906423,1.0,0.5494181198428003,0.3576573867378149,0.1643135169457893,0.9520038113149392,0.1062896670846416,0.5196903107683928,0.0959178175679315,0.0258894014028364,0.8564506891226461,0.1176582540851379,0.0969158897286402,0.337565812658686,0.4327381934966556,0.0530339797259108,0.0349357932214873,0.4878636515764089,0.0,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)C2C1,3,1.915369228,9999.999993512472
2496,0.5749438309667478,0.7426784626083405,0.0233140006730141,0.292623141332177,0.4678652676851812,0.0362157852837298,0.0113940488101358,0.0232032342163263,0.3491619625701794,0.394580449865549,0.0193148488112453,1.0,0.5857569288241865,0.3570104364270885,0.2561897589274761,0.948840065163297,0.0060587090966886,0.3955108140622683,0.0211526373448752,0.048677497658882,0.8556629179630388,0.033768162749247,0.0253329456470278,0.2021924159306642,0.1084841805237515,0.0150851323403774,0.0348085200768611,0.488005274954594,0.0635249147940997,CC1Oc2cc(C(=O)c3ccccc3)ccc2N=C1O,2,1.882904918,3499.9999975791975
2497,0.9965233159095142,0.936151943222678,0.0284328668421781,0.2758479931260681,0.4384299893251066,0.0447678512127941,0.0660272585602227,0.015115935560684,0.3472809070158073,0.5015880993072501,0.009205005846731,1.0,0.8996585501235268,0.3573390834780322,0.3515475930629414,0.9505891227459664,0.0224437502141896,0.5244900056570796,0.025796950485803,0.0530777646239325,0.9966659275704732,0.0479772054806909,0.0545302193795078,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017855759049,0.4131884088526016,0.2255207958616018,O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1,0,4.430095006,9.865000009774878
2498,0.5751938877814842,0.9361866368763015,0.0112432946020309,0.263370642656417,0.4958275372849189,0.0126340903972739,0.0119569219966434,0.0413215328945594,0.3524412952130007,0.340485438119404,0.0755108363465,1.0,0.5061993341520264,0.3564202311591838,0.1636846294990732,0.946034728270089,0.0,0.4457380533187932,0.0102009662182791,0.2088949964146416,0.716623153045245,0.0757623043624881,0.0203881820414108,0.2672195957276356,0.1399420668643643,0.0370629432847595,0.0347353424366328,0.488312085428464,0.11952649273232,CN1CC(CO)CC2c3cccc4c3c(cn4C(C)(C)C)CC21,2,2.591700272,799.999999365683
2499,0.4423243401735903,0.7544273665676249,0.0184207921772006,0.3268970283469878,0.3731245143960355,0.0362157852837298,0.0111661956862895,0.0184461569584878,0.3490373554277431,0.4305051977920736,0.0103079165089854,1.0,0.5597969873106867,0.3570366191372902,0.2076249197266738,0.9489468823119016,0.0059250464290919,0.4100504567592373,0.0167130619062157,0.0,0.8565210306033572,0.0154168328399009,0.0177764108730881,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0348422123187841,0.4879381441223844,0.0,COC(=O)c1cccc(C)c1O,2,1.636237077,3839.9999959984207
2500,0.5740473607588548,0.7515948261047471,0.0049367564678635,0.2854749694149485,0.5028495438493301,0.011719501361781,0.0116439816465818,0.0138657597339222,0.3527240448195668,0.3414445935620729,0.0184810815636996,1.0,0.4917555949084777,0.3568942753555455,0.2255015080561948,0.948321914109252,0.0,0.3750951399495408,0.0044790862233077,0.0535126528546587,0.8535880674352242,0.0348199855094867,0.0139642168355336,0.3458332772808425,0.0894159678076787,0.0262233651809954,0.0347571990045199,0.4882211544732987,0.0599581101231932,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1,2,2.49888372,999.999999677468
2501,0.5753180341954234,0.9394705155355436,0.0076961143332211,0.0245761445740275,0.4779412400160033,0.0,0.6410038781802052,0.1305498658344384,0.3524210255090486,0.356709639735747,0.0179285172448015,1.0,0.5371984017153344,0.3641005156962021,0.115051533787884,0.4908750819389033,0.0169903616101367,0.512703796203436,0.0069826332142023,0.0,0.7130442520390626,0.0,0.0551469440873037,,,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,2,2.484,1144.028915650273
2502,0.5911426001611815,0.7051655302818934,0.0129337476988855,0.3071677817370392,0.2754659032859279,0.0,0.0057752441903125,0.0183580028414777,0.3418459691885369,0.2458283851808489,0.0190403006249754,1.0,0.6391669325069643,0.3620777585232893,0.1395422652591476,0.9736762953065116,0.0,0.5634760960917256,0.0117347030405344,0.0572634389105794,0.8585998071473202,0.0089724899003046,0.0189488600107334,,,0.0108827665865919,0.0349000301760103,0.4858770312727207,0.3559648502643306,O=NN1CCCC1,2,2.046282669,900.0000004449904
2503,0.4422709056535268,0.7078266018363907,0.0104119242265286,0.3015742672005383,0.365664597677613,0.0235816948864559,0.007453240124429,0.0060968568336358,0.3417756972866366,0.394007914185408,0.0671547947604707,1.0,0.4796836786201938,0.3604080124529245,0.1236183824113024,0.9653813569419376,0.0,0.4378094713109879,0.0094466694204486,0.0280895348853616,0.8565466857855685,0.0,0.012148865301533,0.031973301987738,,0.0,0.0348392903755921,0.4879543692738101,0.0,C=COC(=O)CCCCCCC,3,1.414,6562.846134931298
2504,0.4422539175141928,0.7431759206070616,0.0147667214315406,0.284967411888296,0.4479074003204845,0.0244962839219488,0.0125570107694152,0.0112589689847476,0.3473051107306847,0.4016186692368472,0.0394734512273189,1.0,0.4877382663668489,0.3558476744027635,0.1977847448210174,0.9432042121706348,0.0059250464290919,0.5577398710514875,0.013397747885275,0.0,0.855654433100642,0.025378033810533,0.011308188910022,0.2388848806468466,0.0627214503600532,0.0104719470304945,0.0348385797408896,0.4879529328090582,0.0,CC(C)Cc1ccc2cc(CC(=O)O)ccc2c1,2,2.384385676,999.9999996297645
2505,0.5741830235590906,0.9412295377103364,0.0365565430828005,0.0315780033368929,0.4530167157864343,0.0445509096199252,0.1359127500518647,0.0244740613576885,0.3467533607421265,0.4406692988335939,0.0129112680725964,1.0,0.8884127037191533,0.3574733679335891,0.33356361463364,0.8463994078983225,0.0255631697933796,0.5548732062462469,0.036177511179756,0.0,0.85594874472986,0.0044862449501523,0.0601722144347784,0.05164678357687,0.0140064392381388,0.0069812980203296,0.2040281949465127,0.4879220561005082,0.1291770215295924,O=C(NC(=O)C(Cl)(Cl)Cl)NS(=O)(=O)c1ccccc1,2,2.140622415,2500.000001355187
2506,0.5911491920838341,0.7365245530545987,0.0233456719254141,0.342447317878251,0.4125020841812825,0.0235816948864559,0.0106915165247615,0.0127128531765052,0.341823652975638,0.3603730548332506,0.0205244918101572,1.0,0.6550746187436824,0.357438751193645,0.204347302695981,0.950990976005544,0.0058633814946676,0.3794136285606377,0.021181372460983,0.0302896683678868,0.858624654154296,0.0094099417609976,0.0312995048613884,0.0870569235945622,0.0140064392381388,0.0060459814369954,0.0349020046621405,0.4858757563091991,0.1678931056319061,CCOc1ccc(N(N=O)C(C)=O)cc1,0,3.99629689,21.00000000569515
2507,0.575199913347306,0.7747256271236247,0.0136463508778875,0.2822960037974801,0.488906297391659,0.0235816948864559,0.0117243710495011,0.0360860956499654,0.3490400382175246,0.4373719138049155,0.0381721365734523,1.0,0.5657833178957312,0.3566295558740325,0.2056784835531165,0.9470548310261384,0.0,0.4112402186791565,0.0123812431529606,0.0771046938340405,0.8565226721820308,0.0732620478873015,0.027138725595281,0.2696530743001625,0.1421483996227011,0.0366873090503798,0.0348406686180275,0.4879502002293078,0.1293219802843825,CCN1CCc2c3n(c4ccccc24)C(C(=O)OC)=CCC31,2,2.101136148,2347.9999977057955
2508,0.573670923836646,0.7728060489450138,0.0526059502365446,0.2183178173457889,0.4724981730763544,0.0616266582411716,0.4201126194212812,0.0470198756966453,0.3472227355468958,0.4330746605936598,0.0090982735100735,1.0,0.7979725157205408,0.3570587332830893,0.3191049760893722,0.8652740042357866,0.0244050328731331,0.55779704696224,0.0477290278551031,0.0442503996397877,0.8558312277103095,0.0167837217366845,0.0586201106534431,0.0548178533361924,0.2149456264441788,0.0034008645583099,0.9999738163142484,0.487907236063154,0.1112376704986042,Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCC(O)CO)c1I,2,2.256600929,3500.000000250662
2509,0.4431241674090058,0.9356445828219018,0.042197984916566,0.2540211404876819,0.5324285385516433,0.1059035887447109,0.0085044058457471,0.0782746029323672,0.3415545392961231,0.4201266698076396,0.0197823962175663,1.0,0.5555629972688018,0.3596637003549806,0.1614070497146474,0.9617328371668746,0.0231499808134788,0.4162431002877664,0.038285950324168,0.1034326039502378,0.8572766022658278,0.0,0.0568601018812177,0.0834204959943921,0.0036267719411177,0.0,0.0348904801096995,0.4878635256289019,0.0,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,2,2.087860484,3499.9999986853254
2510,0.3470317085432817,0.9999741796282235,0.0,0.2078814691131303,0.4947467213269739,0.0,0.0665992494741549,0.0482414439366988,0.3538257746720916,0.4135462729362182,0.0704179363892475,1.0,0.3873564029143604,0.358942060751186,0.6169293739041337,0.9574350158987882,0.0473067152795169,0.6860611781261435,0.0,0.0,0.610411067264511,1.0,0.0705630787067484,,,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,1,3.13585848,399.00000013139504
2511,0.5956499396862702,0.9349752292660548,0.0149686256655911,0.2637228102685285,0.4852816434025508,0.0,0.0120983209815871,0.0169869340902757,0.3534045045636089,0.3665762778154744,0.0307410671113289,1.0,0.5040972751683205,0.3563037564096998,0.2050339220351558,0.9455204524890618,0.0,0.5469380909803965,0.0135809342504624,0.1000973133702174,0.7346243646724301,0.0268199345157409,0.0205359448518446,0.2099684830788006,0.0823457121221682,0.0157479711039731,0.0187728865822155,0.5276554709813401,0.1757050134396623,CC(C)(C)CNc1nnc(-c2ccccc2)c2ccccc12,3,1.56139658,7999.999994238786
2512,0.5749476840275223,0.7400596262572767,0.0318731566341376,0.2695864631240782,0.4731139966160002,0.0604266848798909,0.0106999956934366,0.0488512371147396,0.3528747672161033,0.4385843438383378,0.0385383564146769,1.0,0.5940403873421076,0.3574500583938259,0.1745136377036725,0.9509614528046124,0.0181561160679105,0.3858784578178745,0.0289183024730159,0.0286317194552897,0.8540355782158487,0.0222733964948232,0.0385557014197146,0.1454231175677622,0.0579935585454475,0.0097483738157399,0.0347972248313554,0.4881472714058195,0.0583376410154549,CC(C)C/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.294223659,1499.9999999191296
2513,0.5732493041534952,0.9354421336852023,0.0914467823987014,0.2580009927574782,0.6153881928633536,0.1581264362418985,0.0105278100168186,0.1231240987565072,0.3471987967029789,0.4200775391858083,0.1847023394074341,1.0,0.5824303895940024,0.3578332247456605,0.1722692002742537,0.9529133878021506,0.0966103552774006,0.4156196756980703,0.0829690558718413,0.1670287864367838,0.856732183009976,0.0735083806440503,0.0860344308710562,0.4439951761455052,0.2653011240831255,0.0446033057529354,0.0349020784626685,0.4878636072206587,0.0233190762525388,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,2,2.3871374380000003,2730.0000010744498
2514,0.5956548960871044,0.7541303174551188,0.0210534650329578,0.3101882640049884,0.4575268898181338,0.011719501361781,0.0112696593697968,0.0551457648457671,0.625355823973226,0.367689169982574,0.0095658209163945,1.0,0.5834165486062932,0.3568964179778111,0.1727889881370314,0.9484689631838816,0.0,0.4960662200800395,0.0191016684326789,0.1094585809086124,0.853240056342228,0.0411324840241638,0.0344263044985484,0.1076717365337012,0.0345428495674741,0.0260471640418445,0.0347525761171245,0.4882402047346263,0.2752780245523923,c1ccc2c(NCCCN3CCOCC3)n[nH]c2c1,2,2.45554773,912.0000007626176
2515,0.5747460685166639,0.7679384178811118,0.0299847582097824,0.2834519397398427,0.53806184377164,0.047792594482617,0.0124158788363367,0.0502101021446601,0.3526823921087174,0.3901400762146026,0.0090982735100735,1.0,0.5772964697071787,0.3560843371234265,0.2103291290125067,0.944342533674738,0.0060587090966886,0.3782120358463209,0.0272049711750866,0.1285245095453759,0.8539682573016927,0.0665033237653076,0.0393514038245596,0.3056403194686229,0.0979971048339086,0.0325097413568545,0.0347805039909872,0.4881756074240481,0.0853604281139611,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,3,1.705951332,7999.99999558625
2516,0.5774265611434768,0.9361499629280844,0.0231081375324135,0.2659767342002856,0.4121714015469553,0.0230528101395801,0.0088417127278441,0.0305741503955916,0.3490191778541061,0.3968771199573978,0.038731355634728,1.0,0.6154425308401053,0.3591876764299602,0.1515214563159775,0.9594851504418964,0.0,0.447709021675727,0.0209658590901743,0.1118918561079073,0.8572736874221183,0.0234334843424854,0.0323879468554643,0.0268512759476997,0.017271424783737,0.005735721609601,0.0348578260962171,0.4869002393691874,0.2500038011664734,CN(C)C(=O)Nc1cc(C(C)(C)C)on1,2,2.525487005,629.9999993492236
2517,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0080613085826606,0.2040457539024411,0.7912202568751208,0.0,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,1,3.215668924,176.99999980042327
2518,0.4422695665107763,0.7078952449649357,0.0104119242265286,0.3036448619337449,0.365664597677613,0.0235816948864559,0.0086931682894202,0.0127756549743119,0.3491281935595985,0.4115296730494372,0.0584224106444807,1.0,0.4796836786201938,0.3592636069122545,0.1236183824113024,0.9598111634776568,0.0,0.4140010729530103,0.0094466694204486,0.0265811120099755,0.8565194675661187,0.0,0.0123389388197893,0.031973301987738,,0.0,0.0348392690634644,0.4879543660750931,0.0,CC=CC(=O)OCCCCCC,3,1.356030959,7500.000000125897
2519,0.5750393645466982,0.7400228887372375,0.0256853856964706,0.0572591988525356,0.4238469142154567,0.0356175778327408,0.1356888597035187,0.0289168822893195,0.3523439524283507,0.4429686796283371,0.0187967514220974,1.0,0.6557743251409769,0.3572633731242098,0.1960594606842834,0.8488052831132405,0.0171316900143779,0.2613049887775911,0.0233041791634489,0.0551706017672559,0.9948840501165268,0.0103605389184842,0.031193549714526,0.0913391165215383,0.0239506741958061,0.0060459814369954,0.1745082518490038,0.4881871450853418,0.0722810104143589,CC[S+]([O-])Cc1ccccc1O/C(O)=N/C,1,3.20648766,150.00000001811367
2520,0.5734166638458527,0.4913623220961189,0.0206021496862566,0.3221738971448267,0.1572283478293697,0.0,0.0036042629634678,0.0132945681030514,0.352017521867157,0.2134237424525317,9.134120781371808e-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,2,1.836370366,875.999999666496
2521,0.5770282576602599,0.7615021654605227,0.0369326392050515,0.2809782499036532,0.440931637093096,0.0369876821563288,0.0077290608304092,0.0429675068625215,0.3526840941050403,0.4341291996027406,0.0372370417608103,1.0,0.6972328361261015,0.3599309040781304,0.2131964770055639,0.9639093006808448,0.0,0.4991733867560923,0.0335087372712415,0.0,0.8534800904277775,0.0621047336948708,0.0463221169144703,0.109852066129092,0.056942298091203,0.0298156631916239,0.0347630220585342,0.488206493338602,0.3084583489273855,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,2,2.072306893,1999.999998737503
2522,0.5756577837435384,0.7647055056168417,0.0361171044557493,0.2184445306589397,0.5180529175108964,0.0480779788084048,0.420112674808365,0.0612884201008107,0.3472076886646077,0.4027759414870803,0.0205244918101572,1.0,0.7265549103281195,0.3572412763584136,0.2635266265644182,0.8652743395308832,0.0117990747112911,0.4806312781207807,0.0327688080314649,0.1171325187348652,0.8558511616820532,0.022265712842704,0.0620639561700213,0.1438052756666862,0.1688029246999199,0.0138615413823352,0.9999738176797724,0.4879091070896991,0.1437575111975323,C/C(=N\c1c(I)cc(I)c(C(=O)NCC(C)C(=O)O)c1I)N1CCOCC1,3,1.676,14993.948703419635
2523,0.5752083941141708,0.9423314921931244,0.0381796947683049,0.0312131246722692,0.49264254489539,0.0445509096199252,0.1359440532272761,0.0430119763338551,0.3467601490064373,0.4338054983757943,0.0162303127096417,1.0,0.8311474517338874,0.3586796644982267,0.3118154639497603,0.8448911034009398,0.0275497656649389,0.5343174794165764,0.0477936818663457,0.0579415382563476,0.8559448390642522,0.0534002225994586,0.0639338958354416,0.0991653507553155,0.1194087072819421,0.0690063138411726,0.2040017963318375,0.4879221117486705,0.167691772045273,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,0,4.8121863010000006,5.7299999954239995
2524,0.588235200532502,0.7585785708821752,0.0233892198974643,0.3204188074697089,0.4667886794961786,0.0471633897729119,0.011209460790623,0.044417835606629,0.3488878166391734,0.4774470684156133,0.0205244918101572,1.0,0.6261547830535111,0.3569952370893466,0.1902499676248321,0.9488617669797952,0.006048062309157,0.4331204366297281,0.0212208832456313,0.0311036371654511,0.8566177843122714,0.0283055187190935,0.0393168375216767,0.1286245068942466,0.0616756505584493,0.0137346120148877,0.0348469727376137,0.48790917997063,0.1392470587655688,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,2,2.175012746,1860.0000006315308
2525,0.5751582239734916,0.7301877605792879,0.0051901264870642,0.2753817697466589,0.5323308466931989,0.0230189902985977,0.0112941361896515,0.0067413735579888,0.3524355910474719,0.4493180239961006,0.1331914818455309,1.0,0.4530999257489377,0.3570261356123885,0.1491264058224085,0.948964404663194,0.0,0.5085056818680458,0.0047089671521703,0.0530777646239325,0.8533597816417324,0.0199841225153863,0.0142147347041805,0.3101428793920947,0.0437343007299866,0.0352416337297921,0.0347526190963576,0.4882402486745042,0.0478764927339157,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.198242385,250.00000009996293
2526,0.5747603452042729,0.7631625774349265,0.0167976404916961,0.2979605942558131,0.5227927198053359,0.0235816948864559,0.0660275798619303,0.0361244062514629,0.3491448730978604,0.4590622819392577,0.0482058353433089,1.0,0.5926559021149101,0.3566783231079255,0.2228738034764664,0.9472237639589924,0.0,0.4277696646107581,0.0152403872056895,0.130726903430384,0.8565370495710748,0.0343539131071323,0.032378852984803,0.3914387085589061,0.1409639182386145,0.0220864735340812,0.2040017888525314,0.4879537176735583,0.0990960409208455,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,3,1.708013895,7499.999996846222
2527,0.4399120693287519,0.5145823116389243,0.00365407074566,0.2980133835532389,0.4572642522021736,0.011719501361781,0.0073888223154761,0.0134201716986649,0.3524254231372968,0.2342897532517264,0.1626416874388703,1.0,0.3950453399316805,0.3609097961270707,0.0901354869434082,0.9679629443844484,0.0,0.492513580993767,0.0033153140209407,0.0578070073658518,0.8532393756661392,0.0,0.0064019626908017,,,0.0,0.0347525691489236,0.4882403604957038,0.0,CCCCCCCCCCCCCCCCCOCC,2,2.353754466,1260.0000000732794
2528,0.5740789342761776,0.9379894885578794,0.0183416140462004,0.2565983558464835,0.5205763683041412,0.0118621935246749,0.0126075241603205,0.0308352895099682,0.3473257578912714,0.3569946977701704,0.0758871788764607,1.0,0.4956027177861853,0.3558360226530702,0.1704028097468055,0.9431468511346076,0.0053748415262029,0.539992571044638,0.0166412241159461,0.0,0.8556455077536179,0.02720462478391,0.0187693771680855,0.2667794831520551,0.0531290427330158,0.0284891197810459,0.0348051959622396,0.4880205758661415,0.0910038699286915,CC(C)=CCC(CCN1CCCCC1)(C(N)=O)c1cccc2ccccc12,1,3.805861994,57.0000000057391
2529,0.5760722117952317,0.7288319663078536,0.0200676973020051,0.1168266379394783,0.385743676893632,0.0238309007783555,0.1356888464622309,0.035383175993197,0.3490294412354897,0.4818181409343686,0.0180546558295065,1.0,0.7392339036357792,0.3623483795302879,0.2009156758472894,0.8489014883198901,0.006048062309157,0.545271187715391,0.0363822488820243,0.0811665270860909,0.8568391417917781,0.0125062767852494,0.0384298092331891,0.0241804687595953,0.0190096627068851,0.0471237616372252,0.1745106188259171,0.4876759226629283,0.1853664893493396,CNC(=O)ON=C1SCCSC1C,0,5.000629271,2.199999999430311
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2531,0.5771406452049506,0.7399006005582263,0.0188364773649517,0.3395180214360662,0.340340789041227,0.0,0.0111534470086038,6.257541731269304e-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,1,3.0107543710000004,124.99999995958679
2532,0.5959027231140019,0.9378669801528384,0.0351867614164967,0.0307400599815263,0.4881992253423368,0.0565906058735635,0.135730527514334,0.0304943053860259,0.349001863165132,0.5709679791233072,0.0409576424125007,0.8219682418036741,0.6589620258014549,0.3591683098421172,0.1576365105034791,0.8698211413796425,0.0132827446906111,0.3865009838273667,0.0354483576085199,0.0308318529378149,0.8559142665339078,0.0166750357136659,0.059340011242446,0.0576666779755668,0.0388345480152746,0.0031415841091483,0.1650821929144757,0.4879592016826855,0.1116573559831926,COc1c(OP(=O)(OCC(C)C)OCC(C)C)cnn(C)c1=O,0,3.98569586,35.99999997429008
2533,0.4413979572164959,0.7272479367181724,0.0067578534808685,0.2771905934270856,0.371243739744598,0.0118621935246749,0.007881644006938,0.0059087712177403,0.3491554918122183,0.2954205423596783,0.0861037541776324,1.0,0.4323979238298481,0.3607164316038845,0.1156962358123661,0.9668797598842536,0.0,0.5207193844199026,0.0061313553995079,0.0539789362881981,0.8556384647069105,0.0125062767852494,0.0058461499892731,0.0853521501553044,0.0145070877644708,0.024776892701235,0.0348050385452136,0.4880211925712824,0.0,CCCCCCC1CCCC1=O,3,1.430083004,6251.000006364145
2534,0.5736094411825119,0.7488991501238811,0.0231833567568637,0.3256239083872523,0.4918729948947657,0.0362157852837298,0.0124983902673978,0.017874965327617,0.3491419661912625,0.3935097948426913,0.0103079165089854,1.0,0.564306816219904,0.3559045593829562,0.2397873789586475,0.9434621222284456,0.0,0.3794041271308531,0.0210341049909304,0.024880933399369,0.8556617078736318,0.0353318902011331,0.0251652502997067,0.2706618298223077,0.0968625186908881,0.0166264489517376,0.034808585366086,0.4880048726259,0.0553826445619232,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,3,1.691682306,6250.999993130195
2535,0.4394231186868182,0.7702313043887189,0.008008867950672,0.0950606954512732,0.424508773553154,0.0126340903972739,0.1390725958059606,0.0177189593589549,0.3525888277963634,0.3762253330912116,0.0073150520623366,1.0,0.7982814860282953,0.357459448264244,0.4246017541074684,0.835008533944298,0.0,0.6349730705604906,0.0254413534239686,0.0251673370741379,0.7110151523252136,0.0185823582619016,0.0480675576112365,0.0317568621794759,0.1323839235092896,0.0034008645583099,0.2040370094660951,0.4883122477846197,0.0,OCCSSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2,2.098002798,2861.000000041739
2536,0.4399890124820005,0.7042495521612471,0.00730814149132,0.0488245089701778,0.2924617834393019,0.0219008117552745,0.6409576456734656,0.0221072645758503,0.3524258177424204,0.5174627827364159,0.0205244918101572,1.0,0.6697800034627912,0.3637467119760789,0.177921294923156,0.4913147445026483,0.0085298356307884,0.4848423080810309,0.0066306280418814,0.0578070073658518,0.8535343369331904,0.0,0.025176834473196,,,0.0,0.2040115875448398,0.4882797866118589,0.0,CCO[SiH](Cl)OCC,3,1.3900627280000002,6300.000002736228
2537,0.5956972503086122,0.7571784624585959,0.0359112413151487,0.2916180568907003,0.4269686022830589,0.0,0.0660855296508733,0.0154091670751988,0.3543536306810719,0.379738065638585,9.134120781371808e-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)n1,1,3.096648934,205.00000007463265
2538,0.5771339158139124,0.7623101813820949,0.0613670104317187,0.2608310132967367,0.5620444900491242,0.0739753643126577,0.0124002595058354,0.0850977505711269,0.3526349719685809,0.4140340567222943,0.0453088792504282,1.0,0.6592784110708957,0.355962761715915,0.219171359443378,0.943746856214429,0.0369744572161932,0.3838049866381086,0.0556778793484311,0.052195141998033,0.8537211074229274,0.0986251087041184,0.0719914101957997,0.2937006821978785,0.168424655570394,0.0442300099643017,0.034790686153287,0.4881903585117165,0.1936780767610441,OCC1OC(n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)C(O)C1O,2,2.669764893,1000.0000008930549
2539,0.5747141292225206,0.7124619048563302,0.013111898493636,0.3170523956143984,0.3568115699228228,0.0126340903972739,0.0098733238611735,0.016941715036893,0.3524353854618312,0.3042693030142164,0.0292568759261472,1.0,0.5423743605900272,0.3581851653575391,0.162199405706802,0.95484517259922,0.0,0.5269923676777138,0.011896338068641,0.1090122757228278,0.7151889183347453,0.0103605389184842,0.0124223014062176,0.0853357821174428,0.0048356959214902,0.0046831970833925,0.0347353091856838,0.4883122284711599,0.1148522162020421,CCc1ccc(CCO)nc1,2,1.547120349,4290.0000007224935
2540,0.4408748262271149,0.5142916724891691,0.0342880896296442,0.3210591183767878,0.448041941413395,0.0838656876034529,0.0039936490413261,0.0905323774076498,0.3524254231372969,0.3043131081095957,9.134120781371808e-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,3,1.4507182159999998,10000.99999054714
2541,0.5962009962306902,0.7716628279835247,0.0342524594706941,0.283420253804042,0.4634301513173254,0.035158504085343,0.0053250066650697,0.0526925365706448,0.348899031476254,0.4745778187635224,0.0560842068342812,1.0,0.6871264269284074,0.3627018409579889,0.193333883875004,0.9768110722831794,0.0,0.4741544959660068,0.0310770280706165,0.0,0.8560092706341105,0.1084001744454297,0.0528556582599166,0.1233949657588463,0.0393268795657312,0.0475013805693122,0.0348263363347072,0.4879697106948581,0.2183997388042361,O=c1n(CC2CO2)c(=O)n(CC2CO2)n1CC1CO1,1,3.032226994,250.00000000072157
2542,0.5749787009582141,0.7120847565690451,0.010206061085928,0.3301811050159399,0.3204701572930655,0.0,0.0070805884271168,0.0101390340728975,0.3526843357688706,0.3208715750350093,0.029998971518738,1.0,0.5299655822266747,0.3606150256042835,0.1696892192780546,0.967401442311472,0.0,0.51594715998159,0.0092598911657477,0.0542193706370654,0.7158315489353924,0.0125062767852494,0.0132073668018021,0.0487920064683835,0.0048356959214902,0.0036275888621972,0.0175933621489831,0.5353626872355813,0.2762268398676402,CCc1cnc(C)cn1,2,2.132725619,900.0000005399464
2543,0.4399750747486899,0.9354299975864976,0.011662938696332,0.2612193811216143,0.5410040801082461,0.0243535917590549,0.011711497482936,0.0108867060429725,0.3527196616037525,0.3554477065124746,0.1943080571212463,1.0,0.4255411956110803,0.356626503124216,0.1230041184926495,0.9469404008913992,0.0,0.3824142552434336,0.0105817065067078,0.024338748829441,0.8539585937912211,0.032453630043566,0.0126510529808797,0.2191646557968658,0.1120452516907443,0.0089544531264267,0.0347569244579393,0.4882141402847845,0.0,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.7890939730000002,7000.000004618067
2544,0.4422115345944313,0.9378568085038662,0.0140659949721886,0.0244090345698205,0.3815725530250108,0.0336788742236962,0.139144706328734,0.0382072357972742,0.3513572414759942,0.4578304927977342,0.0103079165089854,0.8709761475000107,0.6439873024968937,0.363778480041842,0.1376263989205493,0.8419564606163922,0.0067472271147498,0.5382542893964577,0.0253731075232125,0.0873746114050403,0.8545907820003137,0.0,0.0386831339176718,,,0.0,0.1745784217877923,0.488120485677803,0.0,CC[SH](C)CCSP(=O)(OC)OC,0,4.400298283,9.800000007633148
2545,0.4395088667580822,0.9363302475301748,0.0171381064549971,0.0569165285477491,0.2960039896622891,0.0238980764709598,0.1357080481820369,0.027628349915095,0.3524488726047733,0.3532827979430822,0.0275291355380874,1.0,0.5808098562297673,0.3612955751571693,0.123468291134217,0.8484249601753616,0.0158048182365974,0.2611785193984887,0.0155492897038486,0.0,0.994883632986901,0.0,0.0176323774976877,,,0.0,0.1745091601805538,0.4882778891524453,0.0,C[S+]([O-])C(C)(C)CO,3,1.134184696,10000.999994123218
2546,0.5766404425790228,0.9412016269870744,0.0537698687622478,0.0315772886526683,0.5092571141314987,0.0208265225705754,0.2091796160577927,0.0384736549164787,0.3468429168922646,0.4263865515619207,0.0158038869754486,1.0,0.7999813431356994,0.3574723993940122,0.2610270425670548,0.8451058619186335,0.0099489743934044,0.541825856192443,0.0710260232395251,0.1220699227158927,0.8550226494453921,0.0255792222092507,0.0760930182672985,0.1127987262485322,0.0218552275992439,0.0259085624238864,0.5908965441746667,0.4879902837260899,0.2741604428982768,NC(N)=Nc1nc(CSCC/N=C/NS(=O)(=O)c2ccc(Br)cc2)cs1,3,1.775824266,8000.0000052149435
2547,0.443393064146073,0.940064590981091,0.0171697777073972,0.031706242430954,0.2993397642057884,0.0311759196087684,0.1359086578505883,0.0210662722512296,0.3469214155624602,0.4219537446171397,0.0190403006249754,1.0,0.6635593574212316,0.3620643787493944,0.1724966267164061,0.8463624040657473,0.0100431069485116,0.5401255372316968,0.0185880282322515,0.0,0.8554443706300275,0.0155408083777263,0.0251908920757574,,,0.0272069164664797,0.1745505486535389,0.4879657937063312,0.0,O=S1(=O)CCCCO1,1,2.435117812,499.9999997580203
2548,0.4407665414281758,0.9354282325699304,0.0153170094419921,0.2661560735648984,0.3736780273080611,0.0360730931208359,0.0071413766011775,0.0306027962478323,0.3524379946890605,0.3239648714641136,0.0577618640181086,1.0,0.5048191033865701,0.3608107731839826,0.1143505040082547,0.9674144442686732,0.0057442031551818,0.5139524691895032,0.0138970205276485,0.0280895348853616,0.8545236005507275,0.0271827739710557,0.0190203875252988,0.0391450452989252,0.0036267719411177,0.0178767317879835,0.0347876937766897,0.4881663362373123,0.0,CC(C)CC1(C)OCC(CO)O1,2,1.801657272,2751.00000013946
2549,0.996090441129876,0.7523296863244655,0.0365486252697005,0.0575538621263724,0.5134582320294989,0.0681471951512777,0.1356889959311271,0.0408374176729978,0.3524347467552221,0.5411405945009399,0.0259447955026895,1.0,0.7822299606161134,0.3573524199229489,0.2518274921160989,0.8488083079865155,0.0176554768367551,0.2715242777106951,0.033160323988434,0.129079098479,0.9956798730057956,0.0525354351893611,0.0642321776341615,0.1663003491967326,0.1021653664011263,0.0244786117254271,0.1745082585059006,0.4132237902452154,0.149016557018613,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,2,2.71030432,746.9999999873746
2550,0.5751609136589988,0.7698763651957587,0.0168530651833963,0.3072799147541297,0.4731271946390977,0.0473725820576526,0.0126758680456502,0.0120915713249961,0.354819822293335,0.4623655473054482,0.0192231771562905,1.0,0.5872708960027341,0.3557498727814838,0.2686380057445035,0.9428040338924408,0.0,0.4198833934235301,0.0152906736588782,0.075991706257546,0.854165582961269,0.0786955022618808,0.0271369650768052,0.2932964423994416,0.1576594515688309,0.0429103867117793,0.0347877920076894,0.4881677632842854,0.0714351365588628,Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4,1,3.471089515,89.99999998227281
2551,0.6057667965673013,0.7395195102551352,0.0110691027138304,0.3383849906805273,0.3716849515806901,0.0,0.0109587425830927,0.0193747825076058,0.3529480906281314,0.317811005364265,0.0103079165089854,1.0,0.5409805659698111,0.3572055683820255,0.1707010477021986,0.9498896960649696,0.0,0.5181134618336128,0.010042923079686,0.0616637058756298,0.7428589415799381,0.0125062767852494,0.0197380331785391,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0193486509491553,0.5239096123949571,0.3096098532695326,Cc1ccccc1/N=N/N(C)C,1,2.669,349.7711754772204
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2553,0.5769677775597859,0.959612363595952,0.0271383044003246,0.2391648846986922,0.55654843687089,0.047020697610018,0.0662886837973796,0.0171561778217746,0.3253580228532032,0.4224485434872214,0.0431738572245315,1.0,0.6228705048335331,0.3571847136771619,0.2705213854421135,0.9497024725056484,0.0216598219144344,0.379349231400058,0.0246224026148955,0.0524282837148027,0.8565980152100119,0.1830023361253891,0.0431999204095859,0.3129780575014044,0.0723840351606427,0.2222967885331964,0.2040149985372245,0.487929459525102,0.033021215120773,CCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1,3,1.808312724,7500.000002558321
2554,0.5740452043140454,0.7276801620351355,0.0116946099487321,0.2746496462130517,0.4754548624984596,0.0235816948864559,0.0077028330241819,0.036560109782323,0.349177107122612,0.3929092128704058,0.1317072906603492,1.0,0.4929795963915356,0.3604561305399175,0.1296565470702802,0.965652534479764,0.0,0.4121639509464951,0.0106104416228156,0.0264315859727644,0.85654947182186,0.0197704806794818,0.0200917749826921,0.1926901752694942,0.0305022958324329,0.0575594634122567,0.0348393306116668,0.4879541718522697,0.0663898466038361,O=C(OC1CCC(N2CCCCC2)CC1)C1CCCCC1,2,2.069595585,2500.000000781626
2555,0.4422722823957219,0.7508665603788439,0.0104119242265286,0.3178592120502761,0.4045581900052214,0.0235816948864559,0.0113898463014985,0.0060968568336358,0.3491556146452989,0.4273763942702837,0.0292568759261472,1.0,0.512167990599307,0.3568910268687518,0.2191811315916402,0.9482848874915204,0.0,0.4485306542519015,0.0094466694204486,0.024338748829441,0.8566167099386206,0.043832437092494,0.0126953471051196,0.1393785566223715,0.0615483608011545,0.0179323220401807,0.0348393155072419,0.4879543516636995,0.0,CCC/C=C1\OC(=O)c2ccccc21,2,2.007,1852.164743929951
2556,0.4423070207256443,0.9402358334935114,0.0104119242265286,0.239995338661654,0.4938355102113118,0.0235816948864559,0.0109671213235797,0.013284044807376,0.3490063621174946,0.3959376830768283,0.0978045206639859,1.0,0.4515793522485675,0.3574253174525349,0.144966829979291,0.9509201497750966,0.0,0.4059506841540707,0.0094466694204486,0.0,0.8565215818823346,0.0433160271801531,0.0119230267544592,0.2156416008826743,0.0692066715822917,0.0275809340492157,0.0348406600157819,0.4879503429735111,0.0,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12,3,1.625291868,7499.999996495177
2557,0.995655435625442,0.7033420263260498,0.008008867950672,0.2890502692602132,0.204328640270571,0.0234964428933982,0.0052987979342198,0.01814234003975,0.3521601520351288,0.315684108928658,0.0193148488112453,1.0,0.6044361641641572,0.3624519472464538,0.1021167519908988,0.9753451059415482,0.0126838119349949,0.644472593751148,0.0072663924857671,0.0,0.9949603804881676,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0608287365076486,0.4132597475755585,0.0,CC(O)CF,2,1.379355576,3260.00000260908
2558,0.4394241759852515,0.9374817897973252,0.008008867950672,0.2447265288499992,0.4413120113927002,0.0126340903972739,0.009546820279405,0.0113950958760366,0.3540268317283495,0.2562664629985952,0.096594877665074,1.0,0.4202291024799739,0.3593449247530017,0.1201806492578774,0.960308048161008,0.0,0.6678587071110984,0.0072663924857671,0.0,0.7113022527072985,0.1119467064053291,0.0058660628168646,0.1860185611588212,0.0973872079445865,0.1247950905570016,0.0347353497388831,0.4883122230545585,0.0,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,3,1.4985843719999998,7499.999994759336
2559,0.5755104208255835,0.9415580313329612,0.0469882618420792,0.0315058700824086,0.5134124536399957,0.0416530451411508,0.1359686867219104,0.0287960398959953,0.3454489180801248,0.4428864823350129,0.0230275978299715,1.0,0.813082954743202,0.3572763844032607,0.2902374791650131,0.8462979870423847,0.0247571351554202,0.5447463375578838,0.0577396239291678,0.0251673370741379,0.855332875842988,0.0369978656972867,0.0693983436880779,0.1572373639928848,0.0665472013401206,0.0189667050325011,0.2040017956796571,0.4878883162163583,0.139550691094376,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,3,1.635431467,10000.000011070164
2560,0.9956565483241492,0.9379260541263804,0.0263821532492725,0.2583152131776994,0.5188671795767072,0.0345867395454742,0.0109893706769467,0.060465940118407,0.3472885199012721,0.3605520466695642,0.074585864222594,1.0,0.5898187125952759,0.3572292750117014,0.1663072814188819,0.9499262295443206,0.005497857406268,0.5276770459794669,0.0239363517178211,0.1096917226253821,0.9951928409753282,0.0278541768540748,0.037975484679125,0.1697947455935455,0.01864013231114,0.0354204492012401,0.0608287882429404,0.4132595119440342,0.1430767769717136,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,2,2.52537804,1119.999998788015
2561,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3,1,3.369,116.04227755308504
2562,0.5742490812549048,0.7454456311433273,0.0129772956709356,0.2849714679295008,0.5368330072689769,0.0235816948864559,0.0660276532125173,0.0508088821341898,0.3490855875017013,0.400693471370561,0.0489479309358998,1.0,0.5567342958123591,0.3570219633185986,0.1813968008294941,0.9489440922801088,0.0,0.412512403780182,0.0117742138251827,0.1431585972764485,0.8565221543656513,0.030375563149758,0.0332459037452141,0.2548919744121192,0.0575699275393535,0.0229747294605829,0.2040017899857633,0.4879539592184627,0.0931870636707822,CC(C)Cc1ccc(C(C)C(=O)OCCN2CCN(c3ccccc3Cl)CC2)cc1,2,2.107416534,3350.0000038167163
2563,0.4427967040172293,0.937419960806528,0.0264296601278726,0.0312687403093768,0.4821783678546427,0.0467002825827683,0.135745681797742,0.016634726728083,0.3494376250049123,0.5309829250979684,0.1618995918462795,0.8053516298608836,0.5026331111302603,0.3609003293686835,0.1065222534302518,0.8696078629742247,0.007764696462892,0.5765660292052244,0.0275030980047053,0.0,0.8541639742724652,0.0,0.0301556212845967,,,0.0,0.1650846308856162,0.4881066229327198,0.0,CCCCCCCCCCCCCCCCCCOP(=O)(O)O,2,2.000595196,3499.9999985481086
2564,0.4431380502051574,0.9750183286605804,0.042197984916566,0.0237385617502002,0.5232893667719212,0.1010366226710888,0.1361437006422503,0.0499643423191562,0.3514501578152765,0.5344750026856231,0.0774658724368007,0.3959373897084778,0.6504371174464232,0.363746708088857,0.1456026114443451,0.8489354338737675,0.0265591830986738,0.5344953952736694,0.0579443616314361,0.0,0.855506160864957,0.0,0.0857409122367709,,,0.0,0.174501755988518,0.4879882917550495,0.0,CCOP(=O)(OCC)C(SCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC,0,4.824888541,7.250000006074123
2565,0.6089436290199541,0.7464920552730023,0.0286149765434786,0.3279438838592853,0.4397602959169572,0.0,0.0109030055705331,0.0305662457911208,0.6191452380448097,0.3854650851271025,0.0097486974477096,1.0,0.6003879117206837,0.3572733821205893,0.2529334338704129,0.9501842901364744,0.0,0.4795912848557275,0.025962177403423,0.0828510900923551,0.7354188130468198,0.0326731394206528,0.0408932095516174,0.1010989546178396,0.0190096627068851,0.0181725328372482,0.01954717154813,0.5229658383791029,0.4527874923852179,c1ccc(Cn2ccnc2-c2nn[nH]n2)cc1,2,1.75251516,3999.9999963716923
2566,0.4422718035113242,0.9349755258443052,0.0104119242265286,0.2704769435354918,0.2941765895923176,0.0235816948864559,0.0067758361260377,0.0117588753081838,0.3472866128132082,0.3916443137520723,0.0492224791221697,1.0,0.5048191033865701,0.3610914095688318,0.1143505040082547,0.9687218050267572,0.0,0.4111772958217311,0.0094466694204486,0.0302896683678868,0.8566075062051852,0.0,0.0118256721172161,,,0.0,0.0348392951653653,0.4879544327743058,0.0,CC(=O)OC(C)(C)C,2,1.41184409,4499.999995655106
2567,0.5748642922717024,0.9378810086887616,0.0233140006730141,0.0242832740495462,0.3953910078190358,0.0351207343328839,0.1391548472022695,0.024697681564945,0.3513573182704366,0.4519347384644843,0.0482058353433089,0.8613483854401505,0.6842154338061555,0.3613586012140138,0.1467657341356458,0.8417353219839477,0.0066715834648809,0.5451282093423859,0.0337637614266984,0.0591931720508128,0.8541547457353129,0.0,0.0376789666481847,0.0233287394257254,,0.0,0.1745780052864946,0.4881193706496037,0.0877444733417757,CCCCC/C(O)=N/P(=O)(OC)SC,0,3.980960946,25.00000001732798
2568,0.574715021377272,0.9389185634300784,0.021120766444308,0.2646394189300614,0.4774304569570935,0.0252681807945478,0.0115607810160253,0.0154250290473288,0.3547093786987944,0.3751329445148751,0.0083561779174827,1.0,0.5461543164739002,0.3569374859046953,0.2504612965314706,0.9485268854398292,0.0055595223406923,0.5464796528127784,0.0191627305544081,0.0271096853185327,0.7153883470211743,0.0199615008893156,0.0186483043327621,0.2121601581679103,0.0426752498792811,0.0186457931240518,0.0347446978877289,0.4882608160534869,0.0604541721517241,Oc1cccnc1C(O)(c1ccccc1)c1ccccc1,2,2.141955894,1999.999999816956
2569,0.57361554140544,0.7656884296964868,0.0182782715414002,0.3145111807355311,0.4189550496864711,0.0237243870493498,0.0126073478304339,0.0120055346543455,0.3489257308131931,0.3960501098991046,9.134120781371808e-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)c2cccc3cccc1c23,3,1.385068125,8124.999991542561
2570,0.4423781696229567,0.7577575440294732,0.0424473960292167,0.2704706659652087,0.3742181159472136,0.0741180564755516,0.0088071409211581,0.0457649201939834,0.3490988784344034,0.4930106123169244,0.0181052058123334,1.0,0.6121723106584304,0.3591739924722343,0.2008973728073657,0.9591623929128676,0.0360332886338901,0.4332903794325368,0.0385122393635171,0.0,0.8565546692921918,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0120561007459691,0.0348479906627917,0.4879195333813425,0.0,O=C1O[C@H]([C@H](O)CO)C(O)=C1O,3,0.991,17981.194562853143
2571,0.9965965612573642,0.936151329385003,0.0113541439854312,0.2758490597591732,0.4164542417222401,0.0434494099844974,0.0660272343332317,0.0101390340728975,0.353098082928117,0.5012119335441967,0.009205005846731,1.0,0.7859416198997943,0.3573529852238404,0.3522878469190676,0.9506162704630816,0.0176858145172782,0.5790942508313253,0.0103015391246565,0.0219728006738215,0.9966643299936032,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017847800516,0.413127720424927,0.1709511200158377,Fc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,0,4.510032324,7.372000007059106
2572,0.5752273314786807,0.751679566762813,0.0609196539915675,0.2905923223157235,0.4559237677459699,0.0861229421631204,0.00377830643975,0.0871849850130334,0.3488881237129902,0.4269051584380754,0.0091894783864338,1.0,0.726351509967491,0.3636940681969795,0.1794993109121214,0.9814442775015476,0.0506798832174627,0.5507092785757968,0.0552719958334081,0.0,0.856026752198354,0.0476848711516552,0.0686074646898161,0.0699763464255091,0.0406773778846502,0.0168258453266553,0.0348390612152332,0.487970071844749,0.2775186513773123,O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO,2,1.909729331,3425.0000033379847
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2626,0.4422721170601005,0.7124290232170096,0.0104119242265286,0.3125176476915909,0.5244215311867525,0.0235816948864559,0.0103629312805509,0.0127756549743119,0.3490563918396215,0.3915184798375639,0.1474032059846629,1.0,0.4337768696942304,0.3582820313785391,0.1325893879379425,0.9551109954263104,0.0,0.4148784422650708,0.0094466694204486,0.0280895348853616,0.856519471020265,0.0,0.0124374014698078,0.2008234973436891,0.0271044078638297,0.0,0.0348393518353558,0.4879541224720037,0.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C,3,1.648519386,8999.999993810314
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2645,0.4400442633840076,0.7463644870133137,0.00365407074566,0.3324270182984663,0.4033906426993822,0.011719501361781,0.0116813997310939,0.0072497633910528,0.3527262151467182,0.3412499582895075,9.134120781371808e-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-c1ccccc1,2,1.70907671,3599.999997682123
2646,0.5764447793276568,0.940079129941968,0.0620796136107207,0.0313334150264833,0.5169920616337143,0.0806240027407612,0.1359124600249256,0.0503159920678046,0.3465194132456469,0.4363157399793447,0.0085801761209257,1.0,0.7528538059212896,0.3570710047435251,0.2411734227707254,0.8464657580706972,0.0275706178059744,0.3930183288634923,0.0593344228731523,0.0,0.8560361063111932,0.0220989586662641,0.0756105508659024,0.1266164150334967,0.0730044397322402,0.0091875655461438,0.1745499607167036,0.4878738347068865,0.1874181742121544,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1,3,1.723051566,7499.999992880511
2647,0.1422303375067299,0.7310802550910412,0.0,0.3428017392963364,0.3754419151059954,0.0,0.0116736291235479,6.257541731269304e-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)cc1,2,1.807454773,2402.500001633597
2648,0.5742239107017333,0.7542675576743728,0.002565371444407,0.1182789131630826,0.4999300291341857,0.0,0.136014952932124,0.0350468468143222,0.3491352268911609,0.3346229481100446,0.034971913519203,1.0,0.5803802721718888,0.3574210342063036,0.2303165451364323,0.8434837709491015,0.0,0.5255602842384545,0.0320288787916883,0.0966321585658624,0.7147330897242592,0.0324013516418952,0.0341699392212841,0.2156004700342418,0.0708467183398627,0.0195428838084158,0.1745308701657229,0.5355375754850792,0.1144360157204887,CCN(CC)CCSC(=S)N1c2ccccc2Sc2ccccc21,2,2.029499729,3499.9999974931784
2649,0.4420950252872857,0.7669845977659402,0.0199687246382549,0.2717086915517629,0.5646687502950704,0.0235625903194555,0.0124406635808487,0.0052246875684245,0.3491314456635995,0.446043685433763,0.0365050688569554,1.0,0.4796377895509067,0.3565370770438643,0.2601233540702465,0.9463535742234996,0.0,0.4077880402371702,0.0181174907059858,0.0258894014028364,0.8559158194170847,0.0609235382283531,0.0187643909713749,0.6051211928974487,0.2716857727689467,0.0369650087708678,0.0348348873024395,0.4879375533313368,0.0,O=c1c(C2CC(c3ccc(-c4ccccc4)cc3)Cc3ccccc32)c(O)oc2ccccc12,0,5.815392162999999,0.6799999997252697
2650,0.5747417197631874,0.7439521940673701,0.01821097013005,0.2980372226228831,0.3614837019612162,0.0109284999221816,0.0660271953185955,0.0051008047451051,0.3490574484295038,0.5026082859454619,9.134120781371808e-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)cc2o1,2,2.150160091,1199.9999988870793
2651,0.4395921313844069,0.9400133661785248,0.016017735901344,0.2525564098232415,0.4964834049145512,0.0252681807945478,0.0121482747359339,0.0103867997195363,0.3538241599556954,0.3464356753985266,0.0838774673998598,1.0,0.4708354818347491,0.3567587753544197,0.1938384843106425,0.9476314007292488,0.0,0.5907202189754438,0.0145327849715342,0.0236892679203112,0.712367730080753,0.1391924984573246,0.0117883784780071,0.2274635527772343,0.0766917088571814,0.0943852473577609,0.0347446873516573,0.4882607461240783,0.0,CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21,3,1.6140826780000002,7499.999992433744
2652,0.5732472799883472,0.9363636063370622,0.0410855321760129,0.2643371932444451,0.411901724064702,0.0497644647164967,0.010982376717521,0.0271824099637126,0.3472684773727464,0.4148951683213535,0.0279555612722805,1.0,0.630185727142897,0.3572141406736145,0.1904693895774039,0.949808458595454,0.01142290383536,0.5840752041719781,0.0372766293708805,0.0280895348853616,0.8556591725465661,0.0161929921688284,0.0285361075067771,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348419582507016,0.4879321956946165,0.0713989116126319,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,2,1.626,4997.224607438495
2653,0.5761574144171904,0.7431325494773464,0.0138126249529879,0.3275878526449393,0.4491628976658738,0.0118621935246749,0.0124668294210393,0.0155638132568524,0.3491775347122654,0.3576755469523957,0.0097486974477096,1.0,0.5661285829396122,0.3559045218683599,0.2593099849194377,0.9434757471608038,0.0,0.4779004267898031,0.0125321025125267,0.0785581194665064,0.8556426551355032,0.0274536659540653,0.0197573971312486,0.1980441750898218,0.0426752498792811,0.0172057827582339,0.0348050626207033,0.4880210552054465,0.1446053741115684,O=C(Cn1ccnc1)c1ccc2ccccc2c1,2,2.670985397,504.0000003475506
2654,0.1263311666972222,0.7048175783001782,0.0,0.2774427561286408,0.4063198670395502,0.0,0.0078498342977494,6.257541731269304e-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,3,1.53124795,6251.000001497687
2655,0.5732472144071108,0.7395709601826661,0.0183099427938003,0.2980456924198185,0.3209050782801613,0.0126340903972739,0.0660271643603382,0.0052246875684245,0.3543451502614699,0.3605071964878129,9.134120781371808e-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,2,2.318223684,690.0000007164192
2656,0.581574827461149,0.7459459763385947,0.0170787228567469,0.3321330020359207,0.3575046308747953,0.012180793724421,0.0111912968771263,0.0050394769050991,0.3473412589144263,0.4185094506457547,0.0205244918101572,1.0,0.6217239213011533,0.3570049909677271,0.2091682970870703,0.9489034333199196,0.0,0.5243414596928793,0.0154954113611465,0.0508776311414073,0.9952007617888168,0.0154168328399009,0.0179907808328476,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349585926441838,0.4852884751078907,0.1141329674447581,Cc1ccc(C)c([N+](=O)[O-])c1,2,1.792061422,2440.0000003317314
2657,0.5740443391443926,0.7430272695025032,0.0012826857222035,0.2643163919101319,0.4851832023359611,0.0,0.066024697959087,0.0308078174106375,0.3527080514786139,0.3011432330714102,0.0277726847409654,1.0,0.4880029656756957,0.356967283639965,0.1945756995896844,0.948681285535704,0.0,0.5422512139560005,0.001163772202367,0.108876427043158,0.7118622453289095,0.0197704806794818,0.0130526624103854,0.2786451120869627,0.0615483608011545,0.0280121872908369,0.2040017857765084,0.535584921674086,0.0627241596203987,ClCCN1CCCC(C(c2ccccc2)c2ccccc2)C1,2,2.50998084,970.0000010544541
2658,0.5747381230971149,0.7182584572618955,0.0249688236109186,0.3710446587706279,0.2987700250050758,0.0109284999221816,0.0076292184938018,0.0051008047451051,0.3488613821119142,0.5100749837206889,9.134120781371808e-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)o1,2,2.124,849.875038724265
2659,0.5754793220442196,0.72711106500371,0.0164571745283952,0.2981364691886942,0.3991271023165578,0.0238309007783555,0.066027243046094,0.0255892440573277,0.3491095336560062,0.4123466344586175,9.134120781371808e-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)cc1,2,2.05757709,1880.000000298601
2660,0.5736027694065722,0.751994403389709,0.0275381539618757,0.2946210101399884,0.4657505108771037,0.0371303743192227,0.0660692818199562,0.0164210811358595,0.3473006391984989,0.4035312432238034,0.0095658209163945,1.0,0.6972615826632667,0.3572091143817943,0.2876037844785424,0.9498676315853049,0.0059250464290919,0.5812144397474448,0.0249851834557568,0.024880933399369,0.8556548216787593,0.0306339967058758,0.0358309796128392,0.2065176960328374,0.1028167234747178,0.0104719470304945,0.204010578449582,0.4879407945046579,0.0645973488722574,O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl,2,2.339030084,1430.0000012990665
2661,0.4426362920849753,0.9382085034362512,0.0281319899443773,0.0243679200961457,0.4505479902113922,0.0673577484473925,0.1392620122707477,0.0319180027549451,0.3514334092021331,0.4632898621061814,0.0409576424125007,0.709122630487926,0.6987014759048973,0.3637467080885989,0.1643299603723872,0.8407558750201308,0.0134944542294996,0.5402255900749829,0.0507462150464251,0.0,0.8550453770413546,0.0,0.065617758930575,,,0.0,0.1745917630986195,0.4879882563333988,0.0,CCOP(=O)(OCC)SCSP(=O)(OCC)OCC,0,4.441465324,12.749999989053695
2662,0.4407328306621789,0.9378580842332976,0.0067578534808685,0.0266858975094011,0.3533619471592325,0.0112944136475237,0.1358956185333962,0.0187495234158608,0.3516160989151147,0.2880550572901751,0.0591645062370716,0.921357732759229,0.4777511334658098,0.3625063154523806,0.099183268513374,0.8653927554775557,0.0070889398346808,0.4881754514132488,0.0096549990122303,0.0808705786463558,0.8536801349128174,0.0,0.0132057770414074,,,0.0,0.1650785202619616,0.4881799775435566,0.0,CCCP(=O)(CCC)CCC,2,2.096885371,1410.0000015821915
2663,0.5769653448581551,0.7034436020315301,0.0094182386824758,0.2155971522717499,0.204328640270571,0.0,0.2092861405106764,0.0038396888343642,0.3253303906959351,0.3446260163353449,0.0056047858859191,1.0,0.7475267506214781,0.3632800056111179,0.5046605881419162,0.97853540678764,0.0,0.5113183459286684,0.0085451051525655,0.0,0.7230422492258824,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.5909067957362858,0.5348788713009609,0.2082107903580994,N#CC(Br)Br,1,2.837616832,289.00000018315137
2664,0.5742348863676414,0.9366092905773044,0.0859280666679862,0.2511613645385472,0.6566761968692837,0.1800216452202626,0.0122148178476719,0.1385406552110528,0.3488571846165654,0.4242172714425057,0.2146099697183585,1.0,0.5810825464800973,0.3564176694987707,0.1895413460527756,0.9458776301376212,0.1013942269166452,0.4062306589252351,0.0779619618900522,0.2398955068878959,0.8570802542919462,0.1032083601187259,0.1014017857526223,0.4584478436401609,0.6577419209533126,0.0403439307176822,0.0349196526633553,0.487879425488176,0.0219064785869588,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,1,4.141889705,58.56000001983597
2665,0.4414600483620141,0.7391798342109024,0.0052020032067143,0.340906707488442,0.2764992474443263,0.0109284999221816,0.0095818134173332,6.257541731269304e-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,1,2.50573317,299.9999998520996
2666,0.6024018842887859,0.7283442337179714,0.0228983154852629,0.2953681899998907,0.4351305052231279,0.0126340903972739,0.0109260720423222,0.0102629168962169,0.3548465493016912,0.3735825012615243,0.0189385062812846,1.0,0.6006361414182789,0.3572735896475884,0.2277524208270494,0.9501846624963972,0.0061817249767537,0.5230778775816907,0.02077548894596,0.0271096853185327,0.7394414091653267,0.0115247779118753,0.0259382131913472,0.1098577222805025,0.0160333704833553,0.0123889882138591,0.0347353914297729,0.488312058394613,0.2219189629483893,OC(N=NCc1ccccc1)c1ccccn1,1,2.976325137,240.00000024501156
2667,0.5769736521769231,0.7608191795704817,0.0301312377521328,0.112654308260456,0.3886364449122403,0.0235816948864559,0.1358736219540458,0.013284044807376,0.3253610023343777,0.4335623266816263,0.0103079165089854,1.0,0.7466815726404314,0.3581440339652664,0.2575787005015515,0.8450203177222805,0.0059250464290919,0.4107006067198129,0.0374813670731488,0.0,0.8565212109786084,0.039161923533751,0.0301755561404902,0.0297581444920154,0.088255949006193,0.0429406289730123,0.174512549222354,0.4879503374887536,0.1678593512837202,COC(=O)c1sc(N)c(C#N)c1C,2,1.853277027,2750.9999977662706
2668,0.4423317083387943,0.7079579738597752,0.0171697777073972,0.2273713980805906,0.3497597234318162,0.0354438884111308,0.2091793798105339,0.0240099586621877,0.3472706436237673,0.3915173405702855,0.0292568759261472,1.0,0.6314166640446975,0.3616026819901158,0.1881124133228467,0.9707502074102148,0.0,0.4099380964937436,0.0155780248199565,0.0583792032532485,0.8565745204438928,0.0,0.0234156647952179,0.0443516580794137,0.0029014175528941,0.0,0.5908965419624477,0.4879130940190985,0.0,CC(=O)OCCCC(=O)CBr,2,2.570282129,600.0000003231172
2669,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,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,1,3.216,176.86511869189198
2670,0.4422986611057207,0.7399462136187891,0.0264296601278726,0.3383722428427327,0.3997075047233018,0.0488498756810038,0.0111722180382543,0.0236082691095996,0.3473139992780261,0.4179219685179153,9.134120781371808e-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,3,1.391,7892.560431727598
2671,0.5732460343995915,0.7266041638888315,0.0398345177062095,0.2857877320906659,0.3152030065407961,0.0489925678438977,0.0058647866300138,0.028562969061988,0.3468337698395863,0.4228636491676839,0.0184810815636996,1.0,0.6904329266680664,0.3618835704353393,0.1733980251408842,0.9724145530638224,0.0242203520586436,0.5804991200480872,0.0361415922846213,0.0,0.8558311727434121,0.0,0.0280653872479735,0.0307370380080616,0.0239506741958061,0.0,0.0348563011375489,0.4878636912411972,0.1193538275523503,NC(CC(=O)O)C(=O)O,3,1.224531464,7936.999996617013
2672,0.5747167302218832,0.9412576360975636,0.0186187375047011,0.0305737759649879,0.4135043127178138,0.0208265225705754,0.1359640827086204,0.0194257034383459,0.3468468408341464,0.4089737481495942,0.0270061070720892,1.0,0.8350568323165576,0.3586788728636847,0.3064375019411475,0.8450816033213803,0.0097643157379881,0.5215160873656458,0.0199026597941847,0.0271096853185327,0.8550191410185939,0.017094017094017,0.0428842084577896,0.0558476524115642,0.0575264994862477,0.0035123978125444,0.204019389574109,0.4879909590460827,0.0825273225440705,CCCS(=O)(=O)c1c(Cl)cnc(Cl)c1Cl,2,2.418878059,1099.9999992495777
2673,0.5766664653923435,0.7713605336905172,0.0392406817237079,0.3276755326218477,0.4014298966064102,0.0118621935246749,0.0076971977917077,0.0157760702915323,0.3417563617872172,0.4644180667044028,9.134120781371808e-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,2,1.598094203,4999.999994767174
2674,0.4422974546675624,0.935196903938047,0.0140659949721886,0.2653809603366258,0.4750782930252039,0.0353011962482369,0.0102080913108172,0.0251164715895361,0.3490696837020257,0.4135594091157214,0.1165604808610965,1.0,0.464645357656772,0.3579568318172629,0.1221824010975928,0.953484921894188,0.0,0.4148069978868748,0.0127619834413893,0.0576847491754266,0.8565668625311581,0.0,0.0182788260649381,0.0999504972476388,0.0228294064501294,0.0,0.0348414453810933,0.4879386207193199,0.0,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,3,1.094,25005.228766660384
2675,0.995808848961974,0.7517305750289838,0.0049367564678635,0.2854491091295654,0.5166383626512543,0.0334442063540297,0.0116489674198083,0.0138657597339222,0.3526518893061566,0.3559308818543683,0.0184810815636996,1.0,0.5742647909357326,0.3568925172315278,0.2417772530447741,0.9483124203231996,0.0,0.3750924971553063,0.0044790862233077,0.0535126528546587,0.9953471915873487,0.0475708058465282,0.0257141131542099,0.3935369606153179,0.1258946816530777,0.0243527320143271,0.0608378044354247,0.4132078749576529,0.0553751196534536,COc1ccc2c(c1)CCN(c1cccc(F)c1)C2c1cccc(F)c1,2,2.545796814,999.9999989408029
2676,0.5740445643012333,0.7051452093987797,0.0012826857222035,0.2997599931293513,0.5196440287031049,0.0,0.0075054274413874,0.0248638098914518,0.3524254231372966,0.216334442751267,0.2297051409915274,1.0,0.3848301962988709,0.3611020247167019,0.0892061344737913,0.968920389425039,0.0,0.5400501021151891,0.001163772202367,0.0,0.7118612836348779,0.0,0.0073873529137049,,,0.0,0.0175024329196313,0.5355848625791684,0.0496618576280132,CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC,3,1.84924387,5600.000004512095
2677,0.4421512285944509,0.7069455370200157,0.0184207921772006,0.0549524899023588,0.204328640270571,0.0345934632591891,0.1357017233557504,0.0121964399760999,0.3472448454013676,0.5196889997780402,9.134120781371808e-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,2,1.742,1739.2849837351946
2678,0.4423144730321202,0.7581813082642285,0.0215245749124091,0.2806138763346426,0.4770668466336862,0.0363584774466237,0.0118362511970677,0.0171051647851753,0.3472855459206946,0.4047493685930343,0.0379892600421372,1.0,0.5153947635970233,0.3567425609025386,0.2387127678515881,0.947537170933142,0.0117990747112911,0.5338874048383091,0.0195291032847829,0.048677497658882,0.8558287490602322,0.0526901619324312,0.0173640269875528,0.2978350925091184,0.1434785131110482,0.0360588476534777,0.034843113101721,0.4879126506257774,0.0,Cc1ccc(C(=O)c2cccc3c2CCC3C(=O)O)cc1,1,3.060268906,243.99999998186908
2679,0.5747170229588126,0.9361499507581752,0.005103030542964,0.2022676820123135,0.4033104232142476,0.0,0.2093930230494488,0.0051008047451051,0.353412920804853,0.3484226846865829,0.0032532205743859,1.0,0.6420922780752287,0.3566446632863669,0.3858118699896816,0.9472400245292322,0.0021269069909714,0.5239762933028802,0.0046299455828738,0.0235634225427433,0.7167540109044342,0.0218107134887634,0.0236992705624509,0.1089770905201943,0.0239506741958061,0.0101017490821426,0.5909170534817975,0.5354240598342357,0.0918581641546673,BrC(Br)(Br)c1ccc2ccccc2n1,3,1.749118485,6769.000007750941
2680,0.4413980645368813,0.7534699025788896,0.0067578534808685,0.3110850898868432,0.3725179704056648,0.0118621935246749,0.0103824894176777,0.0059087712177403,0.3491435446483655,0.3188758469439131,0.0584224106444807,1.0,0.4530366483505027,0.3580507951432692,0.1525320036737609,0.9539311502956848,0.0,0.5258771042710224,0.0061313553995079,0.0280895348853616,0.8556418086461576,0.0246523367723394,0.0058525931043503,0.0980759449192406,0.0345428495674741,0.0287761443656685,0.0348050396505412,0.4880211920702256,0.0,CCC=CCC1=C(C)CCC1=O,3,1.340438827,7499.9999930068025
2681,0.4414003474201238,0.9386699926692512,0.0067578534808685,0.2387036691618653,0.3369146361717021,0.0118621935246749,0.0666646806656504,0.0135764069014757,0.3489929063984332,0.419295797618613,0.0112837732283332,1.0,0.5048191033865701,0.3625501803456852,0.5939570203984441,0.9739986930042084,0.0132691986757521,0.544787888275867,0.0061313553995079,0.0,0.8556460326601797,0.0,0.038877634880278,,,0.0,0.204054530890524,0.4880212183745808,0.0,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.382233629,1097.9999991541767
2682,0.442814002149877,0.9378593976081988,0.0177200657178487,0.0307408692251387,0.4089285943662872,0.0448711045117825,0.135730496372505,0.0193641792178506,0.3515603301788663,0.570031797056042,0.0197823962175663,0.8336892073127691,0.7642983065462355,0.3607258308614495,0.2281233151955032,0.8698220543118848,0.007764696462892,0.4680241586626096,0.0196009410750525,0.0257235867297421,0.8550532034834568,0.0,0.0499869342926879,0.016557912901218,,0.0,0.2040224626594469,0.4881070656578413,0.0,CCCOP(=O)(OC=C(Cl)Cl)OCCCl,0,4.0755498810000015,25.00000000054598
2683,0.5759091660297913,0.5357948917192041,0.0113541439854312,0.435492332146373,0.211111965644261,0.0,0.0054487967624042,0.0101390340728975,0.6276019049183381,0.3257124831164234,9.134120781371808e-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]cn1,2,1.848485855,964.9999989051041
2684,0.0,0.4913623220961189,0.0,0.0847036526381024,0.1572283478293697,0.0,0.4200577470501689,6.257541731269304e-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,0,3.952197483,25.0000000094336
2685,0.440393919477497,0.93786380304436,0.00730814149132,0.0199833056687681,0.4238051529233276,0.0223844605761725,0.1429330654929026,0.0129703562241715,0.3514694178181405,0.3808671340542209,0.0205244918101572,0.8957729229900472,0.7465306730158462,0.3574576714001866,0.2495050647150428,0.8266033319484135,0.0064435405345243,0.4283715990458085,0.0216806451033566,0.0754685425345731,0.853779534007421,0.0161929921688284,0.0380764294224998,0.0827441123671898,0.0239506741958061,0.0052359735152472,0.2040105832077192,0.4882730727806942,0.0,CCOP(=S)(CC)Oc1cc(Cl)ccc1Cl,0,4.197148472,18.99999999488455
2686,0.4425665818586521,0.9671339814920682,0.0295334428630812,0.2363564769533594,0.4152133824708302,0.0489925678438977,0.0094728042151749,0.0224553625521826,0.3468560705102869,0.4062098848739362,0.0599066018296624,1.0,0.5355493326061087,0.359163218930832,0.1472220739019692,0.9593272367592528,0.0279746174367927,0.5802012397121783,0.02679549577055,0.0,0.8558365588825707,0.0728655855143343,0.022509811817795,0.0210798956867775,0.0036267719411177,0.0680172911661994,0.0348563491980005,0.4878636937693335,0.0,CC1(C(=O)O)CCC(C)(C(=O)O)C1(C)C,2,1.795649007,3430.000003788933
2687,0.5886650665009301,0.9409862064416712,0.0277004691304261,0.0322150011449442,0.484463662813544,0.0320905086442613,0.13591669277298,0.0255641604668849,0.3457839064682508,0.4497242977773224,0.0167895317709175,1.0,0.7355088087379672,0.3572277822549066,0.2750419477736327,0.8461931204302658,0.0100431069485116,0.517391704541982,0.0281424543381045,0.0786940550144729,0.8550265554559453,0.039820557772372,0.0441475720017167,0.2067922441531945,0.0355792779908778,0.0229747294605829,0.204001789403187,0.4879631421399394,0.1228873902014806,O=S(=O)(O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1,3,1.784646952,5529.99999392512
2688,0.5882325779233952,0.9379807468758694,0.0160810784061442,0.2573604750052989,0.4605571639580439,0.0237243870493498,0.0111429008161827,0.022132404131198,0.3489248906288553,0.3962082271944227,0.0587881637071108,1.0,0.5801824507269845,0.3570743126286609,0.1950528355961325,0.9492158090830868,0.0053748415262029,0.5142499361675312,0.0145902552037499,0.0,0.8558433374158902,0.0809660504864722,0.0268957370331558,0.152230600569811,0.0338713682756883,0.0313207916876838,0.0348149492806141,0.4879708987344241,0.1486079605187623,CCC1(CC)C(=O)N2Cc3ccccc3CN2C1=O,2,2.1050917630000003,2027.9999979979157
2689,0.5734010438055728,0.5084062396768333,0.0206021496862566,0.0948916895916134,0.2904098105702824,0.0,0.1390721263469485,0.0249255154027599,0.3524253841525919,0.2200075506760828,9.134120781371808e-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,2,2.2303576730000003,896.0000009418908
2690,0.5751581630975358,0.7301864883442117,0.0051901264870642,0.2753817811725819,0.5262647297169697,0.0230189902985977,0.0112921460539667,0.0067413735579888,0.3524355911954918,0.4492891247093202,0.12371700213695,1.0,0.4563853899450668,0.3570300797475505,0.15159717762593,0.9489836649876476,0.0,0.5085064596861034,0.0047089671521703,0.0530777646239325,0.8533597389025863,0.0251643919746284,0.0142138321017522,0.3002018198660736,0.0437343007299866,0.0287352000030669,0.0347526165249631,0.4882402568188547,0.0495846084342589,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(C2CCCC2)cc1,1,3.182524211,249.99999996599587
2691,0.995656530657939,0.761239403436375,0.0259664680615214,0.1126307846776651,0.5067700447612091,0.0344440473825803,0.1358804014671958,0.0285650475543783,0.3488238469959939,0.4494156466691874,0.0455787239592903,1.0,0.8198986028016216,0.3574358606187541,0.2662460661560441,0.8450977030438708,0.0116991360272643,0.4063885749977255,0.0427901797740701,0.0786799899287968,0.9951935258149026,0.0598737413678355,0.0649994056129633,0.1589762009622553,0.089060171975408,0.0456688773600645,0.2040017929264575,0.413259505457069,0.1644673270790767,COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl,3,1.731199687,7499.999992344356
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2697,0.5961255514940154,0.9398562170768112,0.033468595973792,0.031971986761454,0.475079318874814,0.0320905086442613,0.1359162745977657,0.0357049799410735,0.3456644408657957,0.4553109323097895,0.0103079165089854,1.0,0.7083383244456497,0.3574505275100197,0.2075439205701368,0.8462740453222363,0.015876322437322,0.4411741259512843,0.0333758373592428,0.0616637058756298,0.8557663899696936,0.0536778617602788,0.0511110662049205,0.0920370914614516,0.0479013483916122,0.0252396522679045,0.1745516918329075,0.4879039393774004,0.1924731188056477,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,2,2.016145748,3000.0000023520206
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2700,0.5769558092546345,0.7663337379018458,0.0432193828064688,0.3123094395519187,0.499756489645808,0.023439002723562,0.0113402845264257,0.0295516393481703,0.3524453676145428,0.3936321743281489,0.0197823962175663,1.0,0.6300376991278469,0.3570426583727847,0.2141863926077559,0.9491106823458704,0.0,0.374007900372834,0.0392126578186454,0.0795379690333354,0.853756109930033,0.0433411335447726,0.044638544922822,0.1756891011016308,0.1661991927708088,0.0114690629744396,0.0347669374011467,0.4881715919239838,0.2510691920945636,COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,2,2.444937334,1168.000000189877
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2705,0.574301490677722,0.7439132291764177,0.026932441259724,0.286892132104708,0.5549938049384153,0.0353011962482369,0.012551153628368,0.0629493155534611,0.3491027569708723,0.4016198399947915,0.0286976568648714,1.0,0.558387410055233,0.3558940981830062,0.1898679097908204,0.9434197480669254,0.0,0.3751066635745038,0.0244356243601946,0.1966712501311073,0.856540357698286,0.0474686901853392,0.0394764460116177,0.3103805265734869,0.0749609701596537,0.0274006950540819,0.0348415168728964,0.4879383591482124,0.1178639569952776,COc1ccc2cc(C(C)C(=O)OCCN3CCN(Cc4ccc(N)cc4)CC3)ccc2c1,2,2.446749719,1599.9999999112842
2706,0.595902032760377,0.9378647795936228,0.0284289079356281,0.0212424815107417,0.4545230683038851,0.0452961922260398,0.1429066340858069,0.0310026952190899,0.3490265203463717,0.4891992812403606,0.0197823962175663,0.8651322850026577,0.7555678569428302,0.359168309843517,0.1913808745844025,0.8269887119802565,0.0121868409716472,0.3864475060927936,0.0408433756577647,0.1135876174266732,0.8557939627482838,0.0166750357136659,0.0586014403201402,0.0308759867710078,0.0345428495674741,0.0031415841091483,0.1748346639322192,0.4879887239119924,0.1350940642975954,CCCOP(=S)(OC)Oc1cnn(C)c(=O)c1OC,0,4.757,5.394707347162278
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2715,0.6024023010539794,0.7281269570552854,0.0110691027138304,0.3511890401274317,0.4460327799499953,0.0,0.0110866744942282,0.0143113477691795,0.3529526238740634,0.3331459132226018,0.0103079165089854,1.0,0.5197230905005888,0.3572089581299736,0.2031602564829407,0.94990036166251,0.0,0.4637655228812917,0.010042923079686,0.0865446392749989,0.7400909186708707,0.021916218546247,0.0202955289465352,0.1420215849288971,0.0215683802248714,0.012091962873991,0.0191537538572295,0.5251143174426243,0.2122364703151372,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,2,2.202891365,1499.9999982839613
2716,0.5742491786711994,0.7540321353349306,0.0178823808863991,0.283219082264032,0.5325945005867211,0.0360730931208359,0.0124292855971385,0.0632943091503308,0.3526825007257519,0.3640317664928527,0.0090982735100735,1.0,0.5542710743255197,0.355962761715973,0.1965533814296039,0.9437468562188176,0.0060587090966886,0.3777774127124614,0.0162245649323826,0.1667220198191919,0.8537637358586141,0.0409188421882593,0.0338881163532028,0.2794730009143462,0.0482053810302591,0.0282107029758301,0.0347703083705634,0.4881797372326101,0.0965321146973938,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,3,1.718777291,7500.000003547224
2717,0.4422722748317318,0.935431360151455,0.0104119242265286,0.2659757108922589,0.4620428178646368,0.0235816948864559,0.0109878951872001,0.0117588753081838,0.3418270910553669,0.3985834947328436,0.0674293429467406,1.0,0.4704288945375373,0.3572493955053719,0.168285433908896,0.9500567349942712,0.0055595223406923,0.4173856223934705,0.0094466694204486,0.0,0.8566096060156125,0.0063445084526332,0.0124711582616401,0.1092704993784002,0.0095048313534425,0.0069812980203296,0.0348393345009544,0.4879542775970471,0.0,C=CC(C)(CCC=C(C)C)OC(=O)Cc1ccccc1,3,1.560126708,7499.999991574694
2718,0.6024075346272755,0.9412403990178672,0.0609592430570676,0.0315718502073885,0.5873946188495,0.0914289150670493,0.1359129325221699,0.0552460342844093,0.3465182434728557,0.4486400991894964,0.0264468880108134,1.0,0.7202417456943907,0.357423120494537,0.2389449855650711,0.8463976145727855,0.0275497656649389,0.3766404203831555,0.0583179181408379,0.1310364626472341,0.8561330709509032,0.034391593615609,0.0889126051828953,0.2243969287640841,0.2022842283848912,0.0160502701758229,0.2040017967099864,0.4879167264903586,0.1273292102023069,COc1cc(NC(=O)C(N=Nc2cc(OC)c(S(=O)(=O)Nc3ccccc3)cc2OC)C(C)=O)c(OC)cc1Cl,3,1.7715749159999998,10001.000001727383
2719,0.5761595540378932,0.936826276672804,0.0232189869158138,0.2665953851883053,0.516946084467565,0.0460870040075247,0.0660694837156544,0.0359244201860651,0.3526344290371322,0.4041612274691637,0.0375115899470802,1.0,0.6916663913301636,0.3567606433396696,0.2458714796989659,0.9474519836482792,0.0057442031551818,0.379068401882535,0.0210664319965517,0.1286590975365562,0.8558306159418483,0.0780986549907057,0.0529173882124565,0.1928295520415288,0.0794975898013985,0.0347477773812626,0.2040105832410269,0.4879859257193013,0.1008124636909966,CCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.599072652,999.9999995622061
2720,0.5732465968320886,0.9361287837736793,0.0103010748431283,0.2571735530519169,0.3724257164919462,0.0,0.0110302424471505,0.0056617920940539,0.3531437021962793,0.286996635959575,0.0476466162820331,1.0,0.4480119519590591,0.3571940089561898,0.1438214513467133,0.949792203074434,0.0,0.600701644738243,0.0093460965140712,0.0242314524902392,0.5765259644360109,0.0051802694592421,0.0055685579928553,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0174251088004233,0.5357766056142054,0.0873481368430052,CC(c1ccccc1)C(C)(C)N,1,2.957617927,180.00000020324185
2721,0.5815816856428431,0.9389858414069566,0.0256695500702705,0.0205625449896066,0.459800549519316,0.0345652543005936,0.1429084624541501,0.0229927234490078,0.3473425304965105,0.4341696989105293,0.0287893285198262,0.8886035562668633,0.777423564602499,0.3572407813732728,0.2417613873124851,0.8270244261932386,0.0114799567110164,0.4386837539467063,0.0383398286668701,0.134679952363953,0.9952013438424248,0.0427269626812946,0.052753064650301,0.1026657788691471,0.0239506741958061,0.0464878556894246,0.1748346416488242,0.485286320828152,0.138681130060577,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCCC1)O2,1,3.079580613,250.00000016705255
2722,0.5736088524456162,0.9378572157966344,0.0224826302975118,0.015723404808582,0.4067477565934226,0.0459661554626285,0.1437061279914663,0.0397067847326046,0.3490912019261715,0.4588402712655281,0.0103079165089854,0.8994365196609219,0.7533271190723408,0.3637456616672605,0.1759273457442856,0.8235003445190862,0.011699385704943,0.4283778037313336,0.0445358380776206,0.11600633086033,0.8565551439762098,0.0,0.0506392831085509,0.0169152438915214,,0.0,0.1749161514063046,0.4879264047644902,0.0822956496360531,CCOC(=O)NCCSP(=S)(OC)OC,1,3.4032413010000004,107.99999991996165
2723,0.5761349709231338,0.7663799171494606,0.017466695698648,0.324569620427758,0.4771123490049329,0.011719501361781,0.0113680212053934,0.0163964155971008,0.3491132550688704,0.4276320014700248,0.0205244918101572,1.0,0.5820270261171093,0.3568735447510675,0.2334728732224563,0.9483082811368708,0.0,0.3794005135010104,0.0158474165334674,0.0,0.8557029480988192,0.0347373351509365,0.0267724415869737,0.2076218930595208,0.0794975898013985,0.0148126545206389,0.0348071539890349,0.488009084937626,0.1278214940929972,CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1,2,1.7664236919999998,4799.999999389832
2724,0.4430167682296899,0.9587640853349436,0.0467032205704784,0.2338673049923631,0.5968595280336261,0.0844364562550285,0.0109781023200417,0.0405062480765455,0.3468420113150867,0.4095645455203368,0.1848335774126655,1.0,0.5026962056172601,0.357657393393183,0.156695795671905,0.9520038468542668,0.0231499808134788,0.4125249850753902,0.0423735205905066,0.0495786693231476,0.8567735883658486,0.0846553590727346,0.0410653945033282,0.2993880545777285,0.1046837804879966,0.0416335677978375,0.0348823569769155,0.4878635776206307,0.0,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1,2,2.367292771,2450.000001280504
2725,0.4423077602588541,0.9363665332274682,0.0140659949721886,0.268815072191613,0.4233368178998079,0.0353011962482369,0.0660273112703869,0.01843767344886,0.3490909244153861,0.4381684083544352,0.0390059038209979,1.0,0.5933521528380961,0.3574603084869738,0.2006457181701564,0.950903544610556,0.0055595223406923,0.3954394073735311,0.0127619834413893,0.0219728006738215,0.8565609242934884,0.0125062767852494,0.0245979638878736,0.0806041407995666,0.011514283189158,0.0060459814369954,0.2040017846715162,0.4879380276881013,0.0,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,2,2.411945502,939.9999990823126
2726,0.6045494996381569,0.9379739318760044,0.0201666699657554,0.2632926053681407,0.5635603718147898,0.0126340903972739,0.012166374236609,0.0203817662843466,0.3538286221590219,0.3840697212953005,0.0569382194592989,1.0,0.5178795659213394,0.3566482375261796,0.2257871089542256,0.9471154263523924,0.0053748415262029,0.5214989957021707,0.0182970851816597,0.0717172846700635,0.7428532012681531,0.0577901574795567,0.0273870433516932,0.3489387788510323,0.1214715013206641,0.0325963606425608,0.0347354588479777,0.488311920289138,0.1184810490446459,CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,3,1.76157091,7750.000001307607
2727,0.5732446773022308,0.7051270753037185,0.0139551455887883,0.2818813786464325,0.2985561108916494,0.011719501361781,0.0082077021694451,0.0128489800677941,0.3527274291212685,0.3172676998525382,0.0280472329272353,1.0,0.5567766273871486,0.3597350938899978,0.1300654918310143,0.9620978700667518,0.0,0.3771492477883906,0.0126614105350119,0.0286317194552897,0.8534779431959755,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.008550308946055,0.034752615649044,0.488240365871477,0.1349529717108013,NCC1CCC=CO1,2,2.0536929390000003,999.9999995048356
2728,0.5732449281747816,0.739588386397606,0.0263188107444723,0.3160229959288849,0.3570240337563438,0.0252681807945478,0.010955412443306,0.0170027960624057,0.3526418100416846,0.3819145607900691,0.0095658209163945,1.0,0.6031889676445242,0.3572234200095205,0.1772298937866642,0.9498530414759612,0.0,0.6216664721787435,0.0238788814856054,0.0,0.7126399191122373,0.0161929921688284,0.0173613819173652,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347456012756535,0.4882579967420554,0.0976442687966603,NCCc1ccc(O)c(O)c1,2,1.728990745,2859.000000073454
2729,0.5743384729667065,0.7522863139718721,0.0093232249252756,0.1188469444900597,0.5009291947467565,0.0118621935246749,0.1356458089608802,0.038342781700877,0.3490242171889364,0.3453249660488571,0.043704297635193,1.0,0.5650443219183486,0.3572100513171274,0.2014063533481494,0.8492503817264913,0.0,0.4940211428265985,0.0175463802733427,0.1238931052065271,0.8556428537106945,0.0346455476809275,0.0270344000750697,0.2642630676256987,0.0841173820100242,0.0187328758866676,0.1745017011461938,0.4880210141263523,0.1117238511475101,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,2,2.833136908,500.0000001204805
2730,0.5746126487872336,0.744290025819435,0.0128031037827352,0.2524232039514065,0.4305661595562663,0.0118621935246749,0.0090793052734756,0.031468963161121,0.3490549388912099,0.3863616365187845,0.0563790003980231,1.0,0.5251285824281018,0.3601677230526692,0.1373822379386832,0.964348515325506,0.0,0.5107515589794709,0.0116161706865896,0.0880952918483943,0.8556554233599453,0.0930384024998426,0.0190933747629708,0.1728707986110112,0.1063581234407139,0.1225159096477152,0.0348052220544137,0.488020472085149,0.1564633425887857,CN(C)C(=O)NC1CCC2C3CCC(C3)C12,2,2.142881992,1600.000000252338
2731,0.4427602699724109,0.9423169382541292,0.0135157069617371,0.0308261557173399,0.4374658440910969,0.0208265225705754,0.1359644150685219,0.0085720004606992,0.3468936184278736,0.404595486390761,0.0145387629168595,1.0,0.7026268660054381,0.3574678920026107,0.3333071354869433,0.8450166367495141,0.0097643157379881,0.5281372395399304,0.0152727142113108,0.0439456013476431,0.8550209364125163,0.0219780219780219,0.0307712036001176,0.1595779029699106,0.0222338363809502,0.012091962873991,0.2040105804920855,0.487991009063806,0.0,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,1.845880625,4095.000000772898
2732,0.5740529856115602,0.9422845659602536,0.0295651141154813,0.0312211839732256,0.452850967281886,0.0453228064925242,0.135912761562728,0.0378608549876176,0.3465310817643877,0.4108895310327199,0.0452129708966601,1.0,0.6420013320651001,0.3574733679244844,0.1825536853384351,0.8463987028201035,0.0158740208224964,0.5353483769492413,0.0298342342989529,0.0875531072784663,0.8557321204317418,0.0044862449501523,0.0370764545722594,0.0686170511536486,0.0018133859705588,0.0069812980203296,0.1745499583541503,0.487874527331174,0.0688507648310879,CN(CCCCCC(=O)O)S(=O)(=O)c1ccccc1,2,1.881022141,3753.0000038012113
2733,0.5815905533265175,0.7431412016895464,0.0284328668421781,0.3347900370747906,0.3764593729496104,0.012180793724421,0.0107331695306672,0.015115935560684,0.3473822181916577,0.4352996357189246,9.134120781371808e-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]c2c1,2,2.008429827,1599.999999252967
2734,0.577129992885806,0.937970291093684,0.0804212276569211,0.2574390431003617,0.5229811742315503,0.0976997513620076,0.0091354291423445,0.0766843309464875,0.3468505080990116,0.4695343439970596,0.0445667836578373,1.0,0.7390215813618882,0.3589688620007584,0.2525142818874514,0.958348455141576,0.041767467465696,0.4054605135894402,0.0729656435768035,0.0265811120099755,0.8559144080849909,0.1161791461375705,0.0821222204707119,0.103782708569028,0.1839613627656009,0.0440711683684524,0.0348713448573128,0.4878636508824593,0.235855544820457,Nc1ncnc2c1ncn2C1OC2=CC(C(=O)O)(C(O)C(=O)O)OC2C1O,1,3.579,99.9920949672779
2735,0.5736092353151319,0.7419974313979875,0.0262871394920722,0.2733338192411975,0.4374352133771211,0.0363584774466237,0.0660691115145111,0.017230448603264,0.3472702306365519,0.404195477181095,0.0095658209163945,1.0,0.7325056905265561,0.3574459848706132,0.2882375356408017,0.9507684418205264,0.0176731029934903,0.5523816729170913,0.0238501463694976,0.0219728006738215,0.8558262154042124,0.0655431655836517,0.0354904385714441,0.1257982531873175,0.1049618921238522,0.0441882761730651,0.2040105761641698,0.4879123651961803,0.0740507573652189,O=C(O)C1CC1C(=O)Nc1ccc(Cl)cc1Cl,1,3.119850454,207.99999993534848
2736,0.576517836982221,0.7676473277686985,0.025127179872919,0.2877084804556545,0.4502806575647934,0.0118621935246749,0.0095298477519286,0.0216284872176407,0.3489020763011355,0.4465191815283684,0.0381721365734523,1.0,0.6362358100740548,0.3584701892602788,0.2297791235351496,0.9563959963311852,0.0,0.469820479165983,0.0227977227420484,0.0784508231273047,0.8558590445638585,0.0413067713420803,0.0325568649863539,0.1393668405612318,0.0827443628877408,0.022091473174953,0.0348151254992801,0.4879704980349775,0.2167756799459768,Cc1cccc2ncc(C(=O)NC3CC3)c(=O)n12,1,2.988141405,250.00000026556177
2737,0.5741387058287224,0.7516072166903118,0.0049367564678635,0.272229465111873,0.5105193956310032,0.011719501361781,0.0117420263235148,0.0305258283659999,0.3548493512572424,0.3236457247748373,0.0927826053584289,1.0,0.4796018490971442,0.3568972553789815,0.1896780689248839,0.9483273001304788,0.0,0.5052748836252308,0.0044790862233077,0.0528631719455289,0.8534791123759016,0.064213899275228,0.0141619867493412,0.4084089720196974,0.1416624193454071,0.060624314059769,0.0347526340446755,0.4882402858402629,0.0538719954064143,CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2,1,2.87470327,445.0000002490967
2738,0.5748952856003886,0.9377888818391772,0.0190225459728023,0.2522815890132697,0.5644081805123032,0.0235816948864559,0.0111460618476639,0.0696902759368944,0.3491176434745301,0.4640428740791658,0.1410900987139753,1.0,0.51723867140245,0.3571305539418016,0.1394973879166163,0.9494768861634248,0.0,0.461859602087078,0.0172590291122644,0.1366654931680746,0.856618359549679,0.1120536025786027,0.040874664190868,0.1665566292419061,0.0531290427330158,0.0941202759603615,0.0348395413475235,0.4879534680392486,0.151835734642713,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCCCC4)ccc3N(C)[C@@H]12,0,4.500807572,15.30000001142222
2739,0.5747600923538732,0.7573061316709028,0.0180486549614996,0.2617249352234073,0.5022688107926773,0.0243535917590549,0.0117771471715101,0.0417429495110322,0.3418335952441066,0.3668458557394626,0.0369624935745404,1.0,0.5488075416524344,0.3565116811806315,0.1918148513770934,0.9465632521232148,0.0060587090966886,0.3751513401217318,0.0163754242919487,0.1057364132893302,0.8535882418430915,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607476704944,0.4881987253669656,0.1123123311780559,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,2,2.718721285,620.0000002098174
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2762,0.5731426498848198,0.9410251999329068,0.0347789940418456,0.021240674119884,0.434124146091612,0.0544032134348342,0.1429070193306914,0.0229463764081795,0.3457182052829955,0.4687704699737405,0.0073150520623366,0.8716439163016092,0.8096298039474683,0.3574605695026059,0.2372952081582827,0.8269885660308386,0.0166177671373325,0.4477143062091809,0.0496147698496793,0.1138594016543095,0.8551575125664566,0.0088432731222457,0.056061244539044,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1748350550680606,0.4879416078193876,0.06215834235885,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,1,3.269066162,159.9999998850463
2763,0.4422523688975532,0.7131762936582738,0.0147667214315406,0.3549647140432022,0.2680811909648863,0.0244962839219488,0.0094281436739561,0.0112589689847476,0.3473178875083201,0.4152193553110505,0.0205244918101572,1.0,0.5453926297511543,0.3585828294358112,0.1524673386776728,0.9565095295712632,0.0059250464290919,0.5855751222714614,0.013397747885275,0.0265811120099755,0.8556552349844552,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.0348385280601621,0.4879530853144146,0.0,CC(C)=CC(=O)O,2,1.44905783,3559.9999963091877
2764,0.5753164568007725,0.7729861504835402,0.0241453710485163,0.2802898925096707,0.5509267859649393,0.0252681807945478,0.0117996667543588,0.0518743959546625,0.3526117959030895,0.3801257471550617,0.0864695072402626,1.0,0.533727027478642,0.3566238094525079,0.178453635268376,0.947008751885858,0.0,0.4425164496421207,0.0219069341427057,0.1871340777492194,0.7183774584794385,0.0736796772113347,0.0334976935583012,0.3261514699580419,0.1216942102648138,0.0467189268196253,0.0347448129851954,0.4882603867861613,0.1273177146457386,CCCCn1c(C)c(/C(O)=N/C2CCN(CCc3ccccc3)CC2)c2cc(O)ccc21,3,1.682842758,8999.999993075657
2765,0.4422897443430165,0.7401140494328543,0.0184207921772006,0.2929167004610559,0.3996730999875173,0.0362157852837298,0.0660272666717111,0.0174293772923597,0.3472923138555058,0.448482917835045,0.0295314241124171,1.0,0.6245599134452943,0.3572145492524238,0.2260560282562106,0.9497217302518574,0.0119837555257806,0.3950346640871579,0.0167130619062157,0.0219728006738215,0.8556803980258293,0.0161929921688284,0.0236847153684929,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.2040017839140147,0.4879370290476327,0.0,Cc1cc(Cl)ccc1OC(C)C(=O)O,2,2.306420981,1059.9999999897057
2766,0.5958629728800149,0.7666135349019272,0.0241176587026663,0.3203469488215523,0.4873450128749055,0.0111906166149052,0.0113880241907751,0.0151623148752094,0.3491465274726905,0.4755316663822743,9.134120781371808e-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-c1ccccc1,2,2.461339426,1000.0000009443407
2767,0.4423059974029308,0.736608584537133,0.0104119242265286,0.1154225687774192,0.4370305505088104,0.0235816948864559,0.1358733572007272,0.013284044807376,0.3490221759553669,0.4000876242080819,0.0190403006249754,1.0,0.5653435010682383,0.3568517527473563,0.2355679534218021,0.845071390497344,0.0,0.4060830475227958,0.019590165406512,0.0,0.8565173111401261,0.0188198835219952,0.018487179561574,0.1681263024648113,0.0556857392195269,0.018871444856078,0.1745125489200187,0.4879504394272108,0.0,COC(=O)C(C)c1ccc(-c2ccsc2)cc1,2,2.024163149,2329.999999353483
2768,0.5775920186685772,0.7200952459467099,0.0396009422197588,0.2992863196880327,0.412155581422111,0.0244962839219488,0.0660245221791491,0.0396056496538637,0.3473150911717165,0.4221374012009806,0.0103079165089854,1.0,0.7733799084208534,0.3637039576272322,0.2184170648464165,0.9815100570926812,0.0059250464290919,0.5631802381054702,0.035929670803326,0.0286317194552897,0.855654738046645,0.0144410045370474,0.0505436401555469,0.0340446856681544,0.0299713482818298,0.0024334605870882,0.2040017845231821,0.4879525884927179,0.4191201375400007,CCNc1nc(Cl)nc(NCC(=O)O)n1,3,1.364819181,9999.999996078011
2769,0.9958093488824736,0.7577515642278161,0.0281438666640273,0.2981309249330279,0.5313844067373769,0.0454490920415985,0.0660275768840482,0.0171690478002266,0.3489164690300172,0.4202004920623032,0.0205244918101572,1.0,0.711299449316538,0.3568367640724761,0.2744647370602602,0.9480293858404047,0.0289201598638067,0.53970498424779,0.0255347425513191,0.0712211013392701,0.9953499881111896,0.0430138167430053,0.049451395421516,0.2355495494427582,0.1897482539349435,0.0147943527647871,0.2040017899758002,0.4132079116402032,0.1304447136526461,Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)nc(C)c1-c1ccc(Cl)cc1,3,1.743851422,7499.99999358543
2770,0.5818320137888577,0.7336939440431907,0.0341574457134939,0.3390964559719385,0.387264163774181,0.0243615874488421,0.0109666358646711,0.0100163783928855,0.3468508420700092,0.4716894601569429,0.0103079165089854,1.0,0.7291038321368138,0.3571882501213971,0.2607911864350137,0.9498349297761154,0.0097736152339144,0.524411906765744,0.030990822722293,0.0530777646239325,0.9953569362293904,0.0128886858791925,0.0360672223255158,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0349774846937891,0.4852275402298789,0.1937237285775696,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,1,2.925939659,215.9999999646546
2771,0.5751950194593671,0.9380743652605128,0.0173004216235475,0.2516952644679433,0.5484196322020056,0.0353011962482369,0.0119844885312744,0.0491928045176154,0.3490730152311871,0.3597701295698318,0.0939922483573407,1.0,0.5366461774477246,0.356417985290951,0.1767361695372649,0.9460168558198756,0.0,0.3754564547321574,0.0156965571739013,0.2938553116778657,0.8556715976781567,0.0892225495739547,0.0336812481690237,0.3039034594992798,0.109116873338368,0.0477744046859267,0.0348093548629111,0.4880032671338631,0.0889026968510277,COC12CC(COC3=CC(=O)CC3)CN(C)C1Cc1cn(C(C)(C)C)c3cccc2c13,2,2.722807647,799.9999994514369
2772,0.5818436142024102,0.7570504833659724,0.0444585205566222,0.2978867428344581,0.401011853076114,0.0243615874488421,0.0660271940977119,0.0100163783928855,0.3468508420700092,0.4973355692057798,9.134120781371808e-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-],1,2.735535028,400.0000001529417
2773,0.5750732492900756,0.7455271353167882,0.017838832914349,0.336805735601971,0.4241627702452657,0.0243535917590549,0.0115038557979716,0.0322394844189182,0.3252515679937519,0.4429523410853793,9.134120781371808e-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,1,3.5608149410000003,60.00000002722366
2774,0.4425860986102341,0.7459105204387079,0.0251786456580692,0.3353183540978056,0.3872254408185155,0.0480779788084048,0.0109165875070689,0.0172932504010708,0.3468396147640533,0.4347628781412906,0.0103079165089854,1.0,0.5884086857234758,0.3572540023572217,0.2448874627237989,0.9500119770748876,0.0118500928581839,0.4448051483780975,0.0228444173057236,0.0302896683678868,0.8566687667581252,0.0094099417609976,0.0235780790348874,0.0822734927151941,0.0456588129002588,0.0060459814369954,0.0348570793435349,0.4878636308421247,0.0,CC(=O)Oc1ccccc1C(=O)O,2,2.012121861,1751.9999989032733
2775,0.1383253119441614,0.7098695985555943,0.0,0.2187815843973284,0.273497521298272,0.0,0.4200407842330025,6.257541731269304e-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,Ic1ccccc1,2,2.06069784,1774.0000014444279
2776,0.5740491143236557,0.9367790007528188,0.0085908272135236,0.2572745471164984,0.3466463998650677,0.023439002723562,0.0067166758194673,0.037580797738467,0.352732930739854,0.3112919060074567,0.0279555612722805,1.0,0.5808767303977438,0.3611409926277835,0.132440557739227,0.9691561418331456,0.0,0.511796668449496,0.0077944002442484,0.0,0.8534003495355192,0.0575514664067899,0.0207032939739647,,,0.042148773750533,0.0347622441409644,0.4881906307915649,0.1378862752907366,CCC12COCN1COC2,2,1.5259815209999998,4265.000004271183
2777,0.4422735092226462,0.9364332756663118,0.0104119242265286,0.2606741204875085,0.5738893147526742,0.0235816948864559,0.0113932445029506,0.0127756549743119,0.3490768236680849,0.3908825296765257,0.2224569480607191,1.0,0.4203437145656118,0.3571649254981865,0.1277766133042631,0.9496473475957088,0.0,0.4148765026320588,0.0094466694204486,0.0280895348853616,0.8565202820048032,0.0192038120407299,0.0124435353174761,0.1984037527613419,0.0285801774574695,0.0096190975643118,0.0348393959983131,0.4879539927061749,0.0,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,3,1.821878577,7909.999994953802
2778,0.4414705361598929,0.937858506749782,0.0104119242265286,0.0188625973162583,0.3832247369061728,0.02248664393561,0.140600991637476,0.0183723208576973,0.3515976185656614,0.4020136016316742,0.0496900265284907,0.8893523681795722,0.6245807612217746,0.362506070522904,0.1463150349234066,0.8362007162224246,0.0057297577666076,0.5355597448222665,0.0311452739713726,0.0503346741482759,0.8541545325246725,0.0,0.0328135241983634,,,0.0,0.1746640990439603,0.4881489570848282,0.0,CCCSP(=O)(OCC)SCCC,0,3.703194619,47.99999995246
2779,0.5747170860587272,0.9861714162451398,0.068370316118688,0.2250567619156264,0.5725381441333316,0.1111057386318805,0.0102313399237476,0.0886087721465071,0.3490617801940465,0.4386007020762022,0.1474750898882187,1.0,0.583962811926917,0.3591465419453831,0.1741128746045607,0.9593005600414888,0.0740820190979173,0.4255628166048883,0.0620319318977747,0.0788884881242056,0.8565796966807889,0.3017390888806107,0.0620696245829207,0.1045454815593935,0.0587513941685041,0.1265169416738596,0.0348608522130304,0.4879053751253615,0.035723614825901,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,2,2.818272533,749.9999994212578
2780,0.5741223259254478,0.7439362714435525,0.0379817494408044,0.2831595615971903,0.548781339654708,0.0599401723330797,0.0113702074679872,0.0532195931352104,0.3472191703279929,0.4245800912705991,0.085351069117711,1.0,0.5797938953590127,0.3570472963522874,0.1946614746690089,0.9490824179047888,0.0298412253449769,0.4114394738199788,0.0344605879923133,0.0567212543406513,0.8566584847386531,0.0292516363857809,0.0437601065436959,0.3236958412265011,0.1381433951035872,0.020052075082414,0.0348633756022074,0.4878636102391687,0.0833866488782075,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,2,2.09286744,3541.0000009531204
2781,0.5738207370944062,0.7668242320747658,0.0310497040717353,0.3160459039496077,0.4863616839409038,0.0363584774466237,0.0118555395450334,0.0373362598287587,0.3489042015515988,0.3904883317275935,9.134120781371808e-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,2,2.343047474,1345.0000010348328
2782,0.3458213356205135,0.742820441847614,0.0,0.2559558269497498,0.4476012006121791,0.0,0.0663123667251347,0.0049514880978393,0.3528823609128758,0.3243616083459851,0.0159600610977008,1.0,0.5578543145596327,0.3569827546881155,0.327423236538047,0.9486437148577814,0.0048004116184471,0.6018954411569135,0.0,0.0698350027504795,0.5781179043178712,0.0231113592555256,0.0231182110811615,0.2301300914294242,0.0770862049367514,0.012091962873991,0.2040304974092335,0.7853574667987109,0.0,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,2,2.376167344,1345.9999993088832
2783,0.576115962602912,0.7532325809118636,0.0389595993586571,0.1188829371591935,0.4735810105724422,0.0354438884111308,0.1356455400673375,0.033609989652082,0.3418224362806553,0.4343977450933547,0.039656327758634,1.0,0.715006408821484,0.3591156132823717,0.2181325201699833,0.8493021012461232,0.0,0.4207200572743884,0.0444352651712433,0.1259199128469404,0.8565450679909775,0.0277486717965912,0.0512450411709738,0.1198788019731492,0.0624004672958034,0.0167450423423882,0.1745017007759554,0.4879128085918177,0.2360352106486824,CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,3,1.608020154,7603.999999783104
2784,0.5911789785097381,0.7042767653483242,0.0129337476988855,0.3395505352518349,0.2677615743295912,0.0,0.0082063978259263,0.0188663926745417,0.3415785658433546,0.2587928856768389,9.134120781371808e-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,1,2.469046262,339.99999969608604
2785,0.5777889788315276,0.7318168273114947,0.0166907500148458,0.3156289883635654,0.4467410603578309,0.0111906166149052,0.0109127425808532,0.0351148329635202,0.3524658694710764,0.3671540107994016,0.029998971518738,1.0,0.5685291446011804,0.3572616068057098,0.1769801174696403,0.9501484188765048,0.0,0.4690940076424805,0.0151434061888256,0.0810600031700924,0.8572655681087196,0.0230495558237507,0.0274586856042185,0.1078953836481959,0.0239506741958061,0.0123443175567247,0.0348559336682263,0.4869015655761118,0.2161666204937559,CCN(CC)CCc1nc(-c2ccccc2)no1,2,1.950252987,2751.000002569205
2786,0.5760724210262358,0.7288448120325722,0.0237217680476652,0.1184701034147774,0.3716554131909163,0.0355504021401366,0.1356451105852425,0.03061911245006,0.3490295812826768,0.4818439787162113,0.0193148488112453,1.0,0.7549846368958874,0.3623175941859463,0.1944632510516709,0.8493927419976549,0.006048062309157,0.5157167892227308,0.0306100824338643,0.0308318529378149,0.8568554072060316,0.0125062767852494,0.0383097261597551,0.014266869239655,0.0190096627068851,0.0321489155183668,0.1745016950441222,0.4876695655172053,0.2004082401127883,CNC(=O)O/N=C1\SCOC1C,0,4.2,12.002322989640021
2787,0.5733017524109905,0.9414044714745478,0.0476335636097309,0.0317442630733839,0.4129229602750738,0.0416530451411508,0.1359624426715725,0.0170814255040857,0.3449567859197945,0.4299586748510061,0.0145387629168595,1.0,0.9024031001060534,0.3574678962576308,0.2910634772601,0.8462747278428134,0.0247571351554202,0.5452167386217839,0.0492376214507641,0.0,0.8553288470583268,0.0119633198670729,0.0536688008263104,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017891945171,0.4878882594188499,0.1408163942959973,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1,2.90103982,340.00000007323905
2788,0.573247686892387,0.7584306684888582,0.0238167818048654,0.3230574299255553,0.4407375121597512,0.0237243870493498,0.0118425191080079,0.011754967018168,0.348904082435009,0.3812627680024087,9.134120781371808e-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,2,1.843604526,3200.000003207173
2789,0.4430909416513695,0.7081041613043793,0.0140659949721886,0.2753895493425016,0.4587635375813109,0.0353011962482369,0.0074789988079672,0.0196425387308835,0.3490886196966156,0.5409023197443129,0.1167534800811477,1.0,0.4585875280755861,0.3607711898542436,0.1056478027356667,0.967266305570218,0.0061097272435814,0.4356605851396998,0.0127619834413893,0.0,0.8573764945728328,0.0,0.0190955218357614,0.1132949646959864,0.011514283189158,0.0,0.0348719472460324,0.4878958482496001,0.0,CCCCC(CC)COC(=O)OCC(CC)CCCC,2,2.017567333,2750.999999117246
2790,0.4423783130709182,0.7410771042466193,0.0548110611849007,0.2603752640258745,0.3831097152510814,0.0876667359083184,0.0065290085873025,0.0684299611114313,0.3472620518222039,0.4429702175245832,0.0361190704168532,1.0,0.59100210159718,0.3613543707512875,0.1495964441622352,0.9697677733081744,0.0367177786685314,0.5875786213773432,0.0497297103141107,0.0,0.8556562640018976,0.0,0.0397611331129615,0.0247752386431558,0.0823457121221682,0.0,0.0348496912383025,0.4879147761934906,0.0,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,3,1.276402029,10380.000006706301
2791,0.5732469664732978,0.711622385820905,0.0103010748431283,0.2981377549105328,0.2987411711330998,0.0,0.0660271579119836,6.257541731269304e-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)cc1,1,2.6286409180000003,300.0000000293725
2792,0.9965239977103756,0.936185112318203,0.0457412062788257,0.2748974658853753,0.497154552084126,0.0569486449372152,0.0109575769648304,0.0232483710786242,0.3468508864265789,0.5132945006939675,0.0485871158662362,1.0,0.7728279077152013,0.3571798339540127,0.1985489605253224,0.9498828519780126,0.0440071926710181,0.4927982643740573,0.0415006914387313,0.0838023212225456,0.9967233117551034,0.0128886858791925,0.0663876211645247,0.101972637109728,0.088255949006193,0.0039269801364354,0.0608763607744351,0.413188065698892,0.2096278921346276,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],3,1.544392991,10000.999992833065
2793,0.4422708066394221,0.7111559170861749,0.0104119242265286,0.2954298377490238,0.3980789498841844,0.0235816948864559,0.0111592746303604,0.0122672651412479,0.3491205986783868,0.4137951328809752,0.0295314241124171,1.0,0.5049650571239144,0.3570778091591601,0.1933714693909945,0.9492158877667032,0.0,0.4148186557339929,0.0094466694204486,0.0265811120099755,0.8565488489497689,0.0063445084526332,0.012226638721808,0.087718823997135,0.0140064392381388,0.0069812980203296,0.0348392950042551,0.4879543523007625,0.0,CC(C)OC(=O)C=Cc1ccccc1,3,1.40424514,7499.999993308303
2794,0.5734059992695888,0.7666883175669819,0.0341178566479938,0.3163224790365503,0.450838635421745,0.0237243870493498,0.0118507591961956,0.011754967018168,0.3489041570885968,0.3904580525449433,9.134120781371808e-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,3,1.614347054,5790.000001517687
2795,0.5815811302032856,0.7310312192283083,0.0366080088679506,0.2788171655305264,0.4338065086569113,0.0366770776463699,0.0660244892041918,0.0349034808443944,0.3472677725490526,0.4243270609554613,0.0090982735100735,1.0,0.7422469074940785,0.35724506181945,0.2359750561269033,0.9500578724892382,0.0168088982083135,0.5243756407730366,0.0332142023311362,0.1060482329086632,0.9952011948589344,0.0084593446035109,0.041895270386748,0.124824553576666,0.0274887336643547,0.0060459814369954,0.2040017842252402,0.485286288253423,0.1470428719560067,O=C(NCC(O)CCl)c1ccc([N+](=O)[O-])cc1,1,3.3335497060000003,120.00000005621452
2796,0.587784842382818,0.7301829430912022,0.0162829826401947,0.2909946552660967,0.4454851997805871,0.0118621935246749,0.0111656538447278,0.006034055035829,0.3491607625632509,0.3725472479477499,0.0192231771562905,1.0,0.5543853131158842,0.3572401348622527,0.2120789114915749,0.9500228026516688,0.0,0.5623755472955094,0.0147734415689373,0.0507703348022055,0.8556468504755097,0.0103605389184842,0.0191566924368106,0.1424362200365219,0.0349164124699611,0.0139625960406593,0.0348051457294166,0.4880207252864497,0.1387386867079047,CC(NNC(=O)c1ccccc1)c1ccccc1,2,2.551460842,674.9999994479128
2797,0.5959603405373024,0.7310881215323879,0.0121578020150834,0.3584427864375863,0.3604645793161761,0.0,0.0106774183882776,0.0149877504587259,0.6192035587857262,0.3489120758578062,9.134120781371808e-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)cc1,2,2.333202022,673.9999998458882
2798,0.5788544147344867,0.9414257307667232,0.111300698747006,0.0320192726506622,0.6608968155329105,0.0894491980830705,0.1359586655424618,0.1076780005707215,0.3449566427629495,0.4606620157074174,0.0145387629168595,1.0,0.713383203169413,0.3568426020068798,0.2373977379157075,0.8461013239669052,0.0298045866342459,0.5032713221637809,0.1070023886065263,0.2184508783836856,0.855354277168718,0.0594150811985031,0.1426741135641372,0.510413463844401,0.1972724565194569,0.0293014642453304,0.1745611111063483,0.4878236837962133,0.2611836616155505,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)n1,3,2.076104791,7191.999996820908
2799,0.5742742238497913,0.7078560360796953,0.0164571745283952,0.3108322626331946,0.3803560933146686,0.0235816948864559,0.0053095126284014,0.0453349492755373,0.3490994038305162,0.4586885430756547,0.0292568759261472,1.0,0.560872934489638,0.3624940321008241,0.1066953726486228,0.9756507212710758,0.0,0.4287720850346966,0.0149314847075303,0.0286317194552897,0.8565234645398087,0.0,0.0254519595549055,0.0238880993846071,,0.0,0.0348393901568251,0.4879539209221351,0.1905005220044776,CCCOC(=O)NCCCN(C)C,2,1.730715385,3500.000000109843
2800,0.573606841682684,0.9378569248122298,0.0188285595518517,0.0157235982260861,0.3820220915044258,0.0342466541008474,0.143706093310627,0.032839900976033,0.3490910659674452,0.3777724470114679,0.0103079165089854,0.8961917894849052,0.7622530574773535,0.3636702177444462,0.1806984901799966,0.8235003401767648,0.0056513233957859,0.5260183831386919,0.0412205240566799,0.090838993786192,0.8556666467002413,0.0,0.0440181950649037,0.0182557251738753,,0.0,0.174916149137126,0.4880009671200307,0.0920638946861475,CCNC(=O)CSP(=S)(OC)OC,1,3.072257038,206.00000001477935
2801,0.4416041682776823,0.7078140714311418,0.0215245749124091,0.3085817305104061,0.3133655797735309,0.0363584774466237,0.0065058889359744,0.02410426714302,0.3417717963054298,0.3352555746247992,0.0285147803335563,1.0,0.5584087694724108,0.3613803640065976,0.1506262401777918,0.9699608665045586,0.0065578958526848,0.5273715948848247,0.0195291032847829,0.0561790697707233,0.8556637123334131,0.0,0.0170188894532495,0.0341831316257422,,0.0,0.0348171120095508,0.4879715418162942,0.0,O=CCCCC(=O)CO,3,0.883971892,17000.00001186132
2802,0.5957514411115972,0.7615440359923163,0.0170510105108968,0.2966822714008993,0.4951055913940053,0.0,0.0660680069897649,0.0207616073826925,0.3544995253583721,0.3579995777882572,0.0199652727488814,1.0,0.6348319879622172,0.3569969692673819,0.3030186636127582,0.9487737921708388,0.0,0.5068248408508247,0.0154702681345521,0.0926230990065251,0.7354569746869893,0.0520862916409157,0.039782425567197,0.2562459793912358,0.1498251422498741,0.0220237696792682,0.2040105803174193,0.5276570872381326,0.2288756960517954,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,3,1.660507528,7499.999991503442
2803,0.5743309470628108,0.7404954466766606,0.0140857895049387,0.2980665946084772,0.5203885653453075,0.0118621935246749,0.0660275783623804,0.044067282195707,0.3491445341179763,0.3438678409139154,0.0190403006249754,1.0,0.5837004784053299,0.3568956060301731,0.2165414933335824,0.948365414277415,0.0,0.4762552801741212,0.0127799428889567,0.2429827996343699,0.8556429824422463,0.0480956428310744,0.0333891724524576,0.2560798778416961,0.0403096046467456,0.0289664506554546,0.2040017888093865,0.4880206496950989,0.1508531635631214,O=C1CCc2cc(C=CCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1,2,2.882987614,500.00000037308297
2804,0.5737758358538214,0.5129852047563538,0.0095251291593261,0.311339023401399,0.2706263042305481,0.0,0.0050430829201554,0.0265265607887901,0.6499850639611998,0.2214727112533864,0.0095658209163945,1.0,0.4939009570035041,0.362675415935388,0.0948712512688976,0.976746230832102,0.0,0.6577439661560234,0.0086420861694294,0.0572634389105794,0.5699802122923417,0.0077704041888631,0.0131866961844125,,,0.0,0.0174717530220784,0.5356407451742127,0.3545929569869323,C1CNCCNC1,2,1.54892956,2829.999998937741
2805,0.5757731880363088,0.7566654572398325,0.0323007185415388,0.3134807517743079,0.4933158132128185,0.0244962839219488,0.0109265828868178,0.0659846511430798,0.3473336395742583,0.3799462642578132,0.0103079165089854,1.0,0.6231973092165718,0.3571795010186619,0.1899338647006616,0.9500007888269304,0.0,0.49134261356056,0.0293062265404715,0.2241213735056114,0.8556429239980662,0.0320002039749831,0.0466322121151552,0.1660133760227765,0.0635546184823383,0.0190783614825288,0.0348064462283738,0.4880121099990462,0.2885104316073456,CC(=O)Nc1cc2cccnc2c(N2CCN(CCO)CC2)n1,2,2.021708763,2999.99999961159
2806,0.4395890691723922,0.7033535022454666,0.016017735901344,0.2720258218507533,0.238286411496581,0.0252681807945478,0.066024531822095,0.0226893011622296,0.352450652307626,0.2977499976847483,0.017774729047608,1.0,0.6504507444933588,0.362701452996772,0.1499323969545814,0.976315783273736,0.0055219007648126,0.6991779009323673,0.0145327849715342,0.0569930385682876,0.7113698840882802,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.2040017803858116,0.4882608715369542,0.0,OCCC(O)Cl,1,3.002126775,110.00000002217037
2807,0.4402578915565207,0.7402797937527237,0.00730814149132,0.2919350753302022,0.3733803648578702,0.023439002723562,0.066024471773185,0.014436951364793,0.3524439300028473,0.3811214008884446,0.0087677967453481,1.0,0.6007696603693202,0.357253645789556,0.2083566932503269,0.9499924770103468,0.0,0.3761286185784386,0.0066306280418814,0.0257235867297421,0.853805817322501,0.0126890169052664,0.0183395008557815,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.2040017820997023,0.4881693287305219,0.0,COc1ccc(CCl)cc1OC,2,1.598902214,4700.000000054643
2808,0.1325125875490531,0.7098932753915289,0.0,0.1140429192535995,0.2469459154093756,0.0,0.1358734876190567,6.257541731269304e-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,Cc1cccs1,2,1.486828813,3199.999997602936
2809,0.4422696047093923,0.7069572713987179,0.0227755893822126,0.3099305090623469,0.2666720494210046,0.0371303743192227,0.0057961000567047,0.0230998792765356,0.3473373943172366,0.3938504716186431,0.0190403006249754,1.0,0.5675981276590575,0.3619984482233537,0.1339315818715771,0.9730130914620084,0.0059250464290919,0.580379057660066,0.0206641403710421,0.0569930385682876,0.8556536788203803,0.0,0.0168168336323686,0.0213118718430335,,0.0,0.034840070203523,0.4879409923815656,0.0,O=C(O)CCCO,3,1.031147811,9690.000009907453
2810,0.5732581652919582,0.7464249526473102,0.0311249232961855,0.3334522579684004,0.4655492085002835,0.0471633897729119,0.0112599277797339,0.0122564220680477,0.3472662487584049,0.4686381646010321,0.0103079165089854,1.0,0.6111633990751194,0.3570412767304521,0.2477644149247054,0.9489830615997298,0.011973108738249,0.4482098686356001,0.0282394353549684,0.0,0.8569467314731024,0.0200093536607532,0.0305692371980865,0.1734791370429471,0.0803187759551967,0.0122172715355769,0.0348579521550854,0.4878630737211071,0.0532013155459617,Cc1ccc(OC(N)=O)c(C(=O)Oc2ccccc2)c1,2,2.035464961,2499.999997930194
2811,0.4394279913276804,0.7394810496152749,0.008008867950672,0.3026038340490503,0.3854706207855898,0.0126340903972739,0.0109658297143118,0.0052246875684245,0.3526671501952267,0.3297964751368591,0.0576803150518898,1.0,0.4462732763673919,0.3572311344380721,0.146942076816132,0.9499242625825732,0.0,0.6148530617821031,0.0072663924857671,0.0,0.7122059884788866,0.0125062767852494,0.0058752637923114,0.0937555110850656,0.0145070877644708,0.0060459814369954,0.0347353950481263,0.4883122087263019,0.0,CCCCCCc1ccccc1O,2,2.1371470930000003,1299.999999440371
2812,0.9969813449712196,0.9664902118549042,0.024026603852016,0.2417506902726929,0.5694241298730895,0.1030763861685679,0.0111030091537897,0.0460388025113222,0.3490419657355983,0.5152189645069589,0.1597753194879893,1.0,0.5867973010230715,0.3573486272009696,0.1644166364554888,0.9505368197788564,0.0363111654253365,0.5965124566795943,0.0217991774573013,0.0280895348853616,0.9970812326842065,0.0725310766802162,0.0508989894279831,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0609034510363327,0.4130334780153498,0.0,C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O,0,7.1,0.04166934713410724
2813,0.5969369641267128,0.7522505994684525,0.0380292563194045,0.3142655736778793,0.437348336371017,0.0472701775725571,0.0109051205445719,0.0113628006173594,0.3473407509715507,0.4545883263653271,0.0192231771562905,1.0,0.6817870499137922,0.3572734447024951,0.2343145785379789,0.9501843872334228,0.0117656009092977,0.3351352307470824,0.034503690666475,0.024338748829441,0.9951975970724511,0.0294445265671178,0.0380324439852366,0.1079794987652641,0.0326348087563877,0.0158835492483607,0.034873545131998,0.4868653789280162,0.2194428702056539,NC(=O)Cc1c([O-])on[n+]1Cc1ccccc1,2,1.719418815,4450.000000042863
2814,0.3464775363016439,0.9676409783711902,0.0,0.2262291138500712,0.4307793841256558,0.0,0.0664673807253278,0.0191864666514172,0.3527297654738188,0.3706005372685854,0.0374809255763032,1.0,0.5930690893729846,0.3589498271246627,0.4618918168108577,0.9575609287660592,0.0246517311517509,0.6652420881772109,0.0,0.0258894014028364,0.6057934658487474,0.181399733011228,0.0462859988062731,0.0277427029091172,0.0426752498792811,0.1284620618675483,0.2040656080503387,0.7882954096153436,0.0,ClC1=C(Cl)C2(Cl)C(C(Cl)Cl)CC1(Cl)C2(Cl)Cl,2,2.379921616,1599.9999981734215
2815,0.5769660230354947,0.7078266786059679,0.0234842336546645,0.3221241567831093,0.3329006366812471,0.0353011962482369,0.0052612038861855,0.0266416410887282,0.3252543127289485,0.421200723419353,0.0095658209163945,1.0,0.6545979702992473,0.3622151556808876,0.1756164754094937,0.97487229340358,0.0059250464290919,0.414436286341136,0.0213070885939548,0.0311036371654511,0.8565329305796551,0.0,0.024086620165448,0.0277427029091172,,0.0,0.034841444602841,0.4879383927954233,0.1064479072310335,COCCOC(=O)CC#N,2,1.50274763,4497.999998382343
2816,0.9984387422443616,0.9786978099576584,0.0215245749124091,0.031373637928241,0.5276661952329196,0.2167505010783755,0.1359164150199499,0.0606515690562005,0.3454550743953263,0.585764649554823,0.0693938025874741,1.0,0.6360266638204621,0.3611013897688869,0.3279447773632825,0.8462557308999697,0.0566609163305707,0.5797353130604779,0.0225391066970779,0.0,0.9983916115398156,0.0,0.1194301596344903,,,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,1,3.2994057110000004,251.00000016010202
2817,0.5755233142587854,0.9379461825773472,0.0311803479878857,0.2574274297853266,0.3887046729334944,0.0363584774466237,0.007794619301041,0.0232548731634081,0.3489077710698869,0.4150208543433378,0.0394734512273189,1.0,0.659685583096694,0.3601707002758478,0.1752057623620922,0.9641934606908644,0.0230786374556471,0.5538307535679423,0.0282897218081571,0.0,0.8558356110755618,0.0186706768388029,0.0306450315328513,0.0307370380080616,0.0217606316467063,0.0030418257338603,0.0348171556934168,0.4879709916724346,0.1900707909966057,CCC1(CC)C(=O)N=C(O)NC1=O,2,2.487126587,599.9999995171022
2818,0.4422156657974758,0.9378587420702432,0.0140659949721886,0.0293710728730119,0.4898580963625034,0.0336788742236962,0.1357856819526794,0.0206659340309757,0.3513584471999682,0.4203610688256857,0.1618995918462795,0.8733291475480999,0.4763734179646491,0.3609004946062466,0.1027226278323441,0.8683000800679493,0.0075394442534882,0.5249656352645122,0.0162856270541118,0.0622072743309023,0.8545924734638479,0.0,0.0253732257548558,,,0.0,0.1650809710895848,0.4881202342560188,0.0,CCCCCCCCCCCCCCCCCCP(=O)(OC)OC,3,1.559306513,10001.00001121457
2819,0.4394221101011495,0.7120965272444517,0.008008867950672,0.1184377026016475,0.3852988571940055,0.0126340903972739,0.13564539120687,0.0177189593589549,0.3526666369778422,0.310358914929607,0.0262640114794983,1.0,0.6127976005242298,0.3574705809388818,0.2129578583770384,0.8493237152979146,0.0,0.6148121996543768,0.0163538729548678,0.0722928553749648,0.7110144710172848,0.0125062767852494,0.0182298427238462,0.080949825531681,0.0048356959214902,0.0060459814369954,0.2040017856317902,0.4883122614240536,0.0,OCCCCSc1ccc(Cl)cc1,2,2.189797007,1399.9999994257344
2820,0.4423225878724379,0.7297733500710851,0.0203329440408559,0.2659971997112989,0.4510189848060154,0.047020697610018,0.00780942158519,0.0374572882047602,0.3491775063102761,0.3941750695464746,0.0929659486683384,1.0,0.5299655822266747,0.3604556830038032,0.1652597323931303,0.9656484677450612,0.0,0.4108335412458606,0.0184479445412259,0.0,0.8565552428761477,0.1109746880850107,0.0258107701012269,0.1977910142625166,0.07951935969773,0.1164611771503256,0.0348437020248642,0.4879298052547345,0.0,O=C(OCC1CCC2OC2C1)C1CCC2OC2C1,3,1.697698126,5061.000003303924
2821,0.1314190247626649,0.7259003246078427,0.0,0.2609896809196384,0.4374077041836505,0.0,0.0090734783215874,6.257541731269304e-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)CC1,2,1.930517039,2751.0000029373264
2822,0.573257815306399,0.9378572086866056,0.028021140560977,0.0157210681480851,0.4063077062688374,0.0459661554626285,0.1437070329009327,0.0382310231646632,0.3472857160028658,0.4629541310828592,9.134120781371808e-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,0,3.82097129,43.99999996111375
2823,0.5743540630162569,0.7500462477616815,0.0233892198974643,0.1176500226795754,0.5337368765486689,0.0471633897729119,0.135645638807569,0.0578599432166411,0.3472243725593358,0.4148781170513458,0.0342852989862894,1.0,0.621054053357824,0.357235492450406,0.2071303710972735,0.8493027660159121,0.0119837555257806,0.375068982114206,0.0303083637147321,0.1089696582966836,0.8566431845521547,0.0211222255038805,0.0456907481542601,0.2827177898981612,0.14004901583516,0.012091962873991,0.1745017030277469,0.4879080395318402,0.0916341446552811,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,2,2.869364796,560.0000004461562
2824,0.996524195758734,0.9361547794027688,0.0199568479186048,0.2753931448584972,0.5342556855752443,0.0553777509352296,0.0117958768755872,0.0420680985641572,0.3491009586142297,0.4661124155705536,0.0471029246810545,1.0,0.660197851602922,0.3565852692987265,0.2034064174006024,0.946793740469306,0.0116527067245972,0.3853960675020306,0.0181067150374454,0.1095658772478142,0.9966189691232228,0.0896128975945209,0.0509744921650062,0.1995803961684199,0.1206842954051716,0.0508282160752212,0.0608763687587643,0.4131881540784182,0.1378278346968875,Cn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)NCCCN3CCCCC3)cc21,2,2.6100594,999.9999988627499
2825,0.5769662592136438,0.7522266066628581,0.024735248124468,0.3288883579852947,0.3879035212985157,0.0360730931208359,0.0109433056521321,0.0195990635159048,0.3253598081650122,0.4251896929015471,9.134120781371808e-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,3,1.4573279140000002,6251.00000343679
2826,0.5768269303191478,0.7636450777154524,0.0494309071834359,0.3093531291480548,0.4841189111833924,0.0244962839219488,0.0112485054928416,0.026373656968125,0.3472785656777243,0.448313363511057,0.0190403006249754,1.0,0.6652326289254291,0.35706493591687,0.2428186760854034,0.949133861239966,0.0059250464290919,0.5397124078026694,0.0448483324652933,0.0271096853185327,0.8558546577684912,0.0526086474151672,0.0433640519983782,0.2075452439169734,0.107960748147274,0.0224953560118434,0.0348432147901481,0.4879119297405505,0.2232466716104117,Nc1nc(=O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1,2,2.134608847,2188.000002456736
2827,0.5734048104247271,0.7438830853392446,0.0206021496862566,0.2956663953687346,0.3403729217590939,0.0,0.0660676403584124,6.257541731269304e-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,2,2.005018633,1750.0000018651313
2828,0.5754930515350709,0.9388580904934644,0.0160494071537441,0.2608506111924107,0.3740345873745397,0.0247454898138484,0.0075700345119046,0.0274894698085445,0.3490967903332896,0.3077743282350688,0.0762529319390908,1.0,0.5491201446503857,0.3604251247134108,0.1246465305128213,0.9656227334815348,0.0109957148125361,0.5212881086580567,0.014561520087642,0.1046419747512018,0.855637374168514,0.0219780219780219,0.018420096828467,0.0258174941318504,,0.0060836514677207,0.0348071187963849,0.4876966285923321,0.1075128984786848,CC1(C)CC(=O)CC(C)(C)N1O,2,2.068064142,1464.0000014828922
2829,0.5749249725475252,0.7661182930287617,0.0285199627862784,0.3199458352858324,0.470946325876895,0.0252681807945478,0.0118921316626936,0.0204632583751212,0.3545192769558903,0.4028426195174246,9.134120781371808e-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]c2ccccc12,2,1.808440436,4108.00000386961
2830,0.5771276932717113,0.761591912984818,0.0256774678833706,0.2862822170702344,0.4943223895397707,0.011719501361781,0.0109162891020274,0.0264728742526857,0.6191334630099681,0.4092089830205981,0.0473619454070272,1.0,0.6000204747517385,0.3572735498414324,0.2123674923179844,0.9501845727974236,0.0,0.4973119030905299,0.0232969953844219,0.0575352231382156,0.8533614992666466,0.051208167161442,0.0418226315449329,0.1874469909427261,0.0538432400152696,0.0325274367699417,0.034752640752426,0.4882401393707696,0.2868926820847803,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,2,2.275638561,1639.9999987182841
2831,0.5743316476451572,0.7409208619408244,0.0220946574556107,0.2842962860629904,0.5325854444682362,0.0244962839219488,0.0660276058703593,0.0492293943468188,0.3491300470140445,0.3446040360975581,0.046996192344397,1.0,0.59527099565007,0.3570262819813586,0.1988455502594887,0.9490031440934528,0.0060587090966886,0.4762206140059911,0.0200463353747238,0.2143510801790802,0.8556431963818867,0.0473194835021469,0.0392936420483504,0.2853834151212705,0.0585401899960611,0.0289664506554546,0.2040017896419727,0.4880121479742502,0.1403293849485497,O=C1CCc2cc(C(O)CCCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1,2,2.917976833,500.0000005116859
2832,0.6091296915112243,0.7114402908363098,0.0208555197054573,0.3618960143602964,0.4449293372533052,0.0,0.0108891397596327,0.0123605856245676,0.3548423653338685,0.3250767210076823,9.134120781371808e-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=Nc1ccccc1,1,3.052574169,212.0000000439599
2833,0.5760724953642271,0.7291706099320497,0.0237217680476652,0.1184696918303225,0.3863791859318919,0.0355504021401366,0.1356451211789962,0.03061911245006,0.349025328272488,0.4818529092394078,0.0287893285198262,1.0,0.7274672388375905,0.3618073467891271,0.1824999920628621,0.8493927579722288,0.006048062309157,0.5161633742822103,0.0306100824338643,0.0308318529378149,0.856855511631966,0.0176865462444915,0.038496625569105,0.0320280385394103,0.0190096627068851,0.0256424817916415,0.1745016954916414,0.4876695559398269,0.1854692591148727,CCC1OCSC1=NOC(=O)NC,0,3.92995295,23.999999987644234
2834,0.5737994016658805,0.9413740712094576,0.0660899859458817,0.0320240696036014,0.528865750275919,0.0879054043378725,0.1359580545162561,0.0379784305836407,0.3449565405431509,0.4573914590302373,0.0145387629168595,1.0,0.760926943510783,0.3571581514085086,0.3202165898713764,0.8461020070787321,0.0412853178634509,0.5400050354353538,0.0659830103626012,0.048677497658882,0.8561126142069275,0.0898365847278841,0.0738021609858921,0.222346355528521,0.2228910169414116,0.0385351852609729,0.1745610795881876,0.4878236837962255,0.0933140007895054,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,2,2.324689801,2000.0000009448097
2835,0.1215624510381583,0.5095735160954057,0.0,0.118719136689293,0.312211514660581,0.0,0.1356640621338616,0.0122019125500853,0.3524254269887923,0.1902641352528367,0.0576803150518898,1.0,0.4232143842294713,0.3612662823863388,0.1015233425345339,0.8490514979875267,0.0,0.6791156452854343,0.0090874804691007,0.0,0.3103328478090607,0.0,0.0061510730714502,,,0.0,0.1745026027036674,0.7922453850060955,0.0,CCCCCCCSC,1,3.243554882,83.50000002144205
2836,0.9965237144419892,0.9410478426305592,0.030578594192284,0.0309040308319932,0.5002275734964396,0.0764663901985286,0.1359830947002488,0.0259548534883211,0.3456541453706831,0.4657082581290203,0.0441100602344056,1.0,0.776545704301514,0.3570413847401358,0.2705972916721783,0.8447486488967016,0.0320165744457992,0.4432551807525625,0.0307537580144034,0.0775956207889406,0.9966189786319584,0.0632633021177414,0.0545808358838408,0.1878823966138023,0.1234157987700592,0.0404867404828542,0.174550391722604,0.4131881835286534,0.0524451859907722,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,3,1.680426171,7499.999997550261
2837,0.6024056531900686,0.7513646332806088,0.0268493042221738,0.2878469859125044,0.4299746043853424,0.0230528101395801,0.011023400850903,0.011246848780105,0.349176275132655,0.4362316749438085,0.0090066018551187,1.0,0.670623729402721,0.3572100443337238,0.2973410674415151,0.9498781827507402,0.0058633814946676,0.447770972674867,0.0243601946804116,0.0,0.8567752300562466,0.0411391123061103,0.032976777484215,0.1240645377688235,0.0823457121221682,0.0163022633495785,0.0348578185302882,0.4869003790833468,0.2390367618777354,O=C1N=NC(c2ccccc2)c2conc21,2,2.328779052,1000.0000003776021
2838,0.995656479516706,0.7167579457434918,0.0304044023040836,0.1184583341172846,0.4891398156443842,0.0344440473825803,0.1356453308126139,0.0280335938510735,0.3491007801995251,0.3891238469300205,0.036855992719303,1.0,0.7405461583198125,0.3574540295610303,0.2443094846708801,0.849359424778057,0.0,0.4313968498486933,0.0366731919326161,0.0265388823119662,0.9951928316442652,0.0228668157037336,0.0518331778223865,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.1745017000049398,0.4132595301425305,0.2171051595334893,CC(C)N=NC(=O)CSc1cc(Oc2ccc(F)cc2)ncn1,1,2.944451502,379.9999996247813
2839,0.5815756915187833,0.9376445594530132,0.024386864348067,0.0202687246841435,0.4340815880111051,0.0345652543005936,0.1429422218991639,0.018455647545022,0.3472687416166499,0.4282903675649833,0.0197823962175663,0.8945091820168456,0.7423812404791796,0.3574391950448412,0.2159010763783092,0.8264914238605902,0.0113303481514816,0.4258263145495058,0.0371760564645031,0.082234757655243,0.9952011948179824,0.0094099417609976,0.0442526484208438,0.0684889492854413,0.0048356959214902,0.0060459814369954,0.1748346545917373,0.4852863882920897,0.0741318304480307,CCCOP(C)(=S)Oc1ccc([N+](=O)[O-])cc1,0,4.962631317,3.0000000019543385
2840,0.442692539540038,0.7073278836396986,0.0281319899443773,0.3212659143004161,0.4169322242181454,0.0706023924964739,0.0042037198008101,0.0522039270940157,0.3468281023860435,0.395218782119711,0.0205244918101572,1.0,0.5637337209768397,0.36355901374984,0.1432609497485794,0.980142476016253,0.0,0.4121408806303375,0.0255239668827786,0.0605793367357737,0.8568878892081417,0.0,0.0373614253212268,0.0319617956468334,0.0013188261604064,0.0,0.0348648795130702,0.4878634967390932,0.0,CC(=O)OCCOCCOCCOC(C)=O,3,1.3696324640000002,10001.000007137985
2841,0.5732458151448505,0.727525747970958,0.0354797205011975,0.2714187361491142,0.4817899862799216,0.0480779788084048,0.0109757075739143,0.0239092467439402,0.3472616934559672,0.4002750632990469,0.0569382194592989,1.0,0.56811061888259,0.3572362427872058,0.1753759425351217,0.9499624881358444,0.0059250464290919,0.443815832334774,0.0321905138197948,0.0280895348853616,0.856669602165146,0.0197704806794818,0.0297144592542153,0.2377805366026394,0.0488226291890638,0.024183925747982,0.0348571383771489,0.4878636001393744,0.0492631018232301,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,2,2.307873077,1503.000000776909
2842,0.5760669453798946,0.9398767926649756,0.0539163483045982,0.0318755896437896,0.5349767236347953,0.0570232032873049,0.1359371107744303,0.0574163653175116,0.3457097205303535,0.4247859755183428,0.0272444646630815,1.0,0.6909255919042739,0.3572346176699996,0.1915325107904023,0.8461222481219105,0.016007683490093,0.3664303737673079,0.0610154271654603,0.0824307759847173,0.8557912996788961,0.0270964880054891,0.0697225387148751,0.1845495673826072,0.0381035970969759,0.0165179284674899,0.1745525122161774,0.4879276484369304,0.1648261765878786,CNCc1ccc(CSCCN/C(=N/S(C)(=O)=O)NCC(O)c2ccc(O)cc2)o1,3,1.7844651319999998,7500.000002964768
2843,0.4395896949400906,0.9377193444765132,0.016017735901344,0.2437359165754678,0.5385389681261922,0.0252681807945478,0.0111523548477017,0.0227276163347605,0.3490790045841385,0.3064431874890819,0.1355094402782583,1.0,0.4353841900332044,0.3573484175469234,0.1384816469775595,0.9505358040507652,0.0121174181933772,0.5965166456281461,0.0145327849715342,0.0280895348853616,0.7114691093672078,0.0725310766802162,0.0116864211992417,0.3430939664079094,0.1409484210288091,0.0706804762077835,0.0347446691663827,0.4882608549003815,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O,0,5.071522225,3.499999997039564
2844,0.5734065512114992,0.7690233302619945,0.0377719273936538,0.3140046895644389,0.469316493586345,0.0354438884111308,0.0118564642601178,0.0189421549919081,0.3489041579081538,0.4027572744836382,9.134120781371808e-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,2,2.4786976430000003,890.9999999068925
2845,0.4434056676757096,0.9410128820548858,0.0215245749124091,0.0322115397959,0.3733358856639909,0.0320905086442613,0.1359165816201955,0.013174307200049,0.3457646684918081,0.4492487421365148,0.0277482026646801,1.0,0.6400242472983365,0.356987441112805,0.2159138171139124,0.8461926261425813,0.0100431069485116,0.563964098859103,0.0225391066970779,0.0,0.855024747831041,0.0149541498338411,0.0238627326784726,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.1745516884839104,0.4879635660723902,0.0,Cc1cccc(S(=O)(=O)O)c1C,2,2.562484131,510.0000002465186
2846,0.5742383782350038,0.757471685590201,0.0160494071537441,0.3243962794507724,0.4474650529753575,0.0244962839219488,0.0117831748258568,0.0303981849843388,0.3490626967169644,0.3880624451738476,9.134120781371808e-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,2,2.103785722,1900.0000020534762
2847,0.5798360031661154,0.9399051777223948,0.0251667689384192,0.0306634638086139,0.3689454551446544,0.0208265225705754,0.1359826594941603,0.0268189441032771,0.3417865595208331,0.3714780752543969,0.039656327758634,1.0,0.6548435162337026,0.3600998227312798,0.1408658168049786,0.8448152611132401,0.0157613599002524,0.5108280198375452,0.0258436450494782,0.0273674705566632,0.8585779145560364,0.0,0.0299957196400066,0.0129087470659252,,0.0,0.17455038388153,0.4858969683340486,0.0970439742367446,CC(C)(C)C(CS(C)(=O)=O)N=O,2,2.420463893,733.9999992232814
2848,0.574760314341024,0.7554460226201334,0.0235554939725647,0.2981348510645618,0.5156013997619198,0.0354438884111308,0.0660275406843272,0.021997009427669,0.3489242342492219,0.4043932263107609,0.0097486974477096,1.0,0.6477877892509233,0.357056031050437,0.3004763758214425,0.949037428874188,0.0,0.4116423188473499,0.0213717426051974,0.076192171310887,0.8558831762521607,0.0754374963902329,0.0387909770853866,0.3019849271438709,0.1135240415135484,0.0329835126010118,0.204001788561909,0.4879716171930532,0.1020219727853165,O=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1Cc1cccnc1,2,2.017972499,3500.0000005515353
2849,0.5741329759695637,0.9363785387924108,0.0379817494408044,0.1159550036136553,0.4996307841154958,0.0599401723330797,0.1356454506935887,0.0572802464462035,0.3472192553410904,0.4285805710375907,0.0532892726845338,1.0,0.6848121054380013,0.3574631238413531,0.2240067711345193,0.8493478044572439,0.028494342345041,0.3911895157892833,0.043548068461414,0.0207670701090875,0.8560460553400927,0.1366419066225367,0.0508361115632673,0.0978632197424782,0.0989220627280905,0.1427529034332522,0.1745017009023277,0.4878991679867515,0.111114664501003,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,2,2.5275258,1040.0000011240677
2850,0.5744261664957524,0.7661504813682166,0.0436192323680199,0.1176213916635793,0.5147007817958106,0.0608547613685726,0.1356456174912551,0.0828280051027036,0.3471841142195064,0.4440836994332323,0.0645831644361292,1.0,0.6673957863951565,0.3589973933596372,0.1826369078467167,0.849294836592266,0.0178577838079798,0.4911176029180392,0.0486629191286075,0.1606108110415954,0.8560125114302861,0.158588187400018,0.0565518720728123,0.0805412510515443,0.2544310538818745,0.1235736884457121,0.1745017018737553,0.4878993055193746,0.1506071812981677,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,3,1.70867013,7500.000001238102
2851,0.5770353151044356,0.9374222928171408,0.0712682357132959,0.0312695296135573,0.4929891657324365,0.0836879647390972,0.135745633180636,0.0652016766478398,0.3487736555737697,0.53143655959583,0.0363019469481683,0.7833032458704681,0.7879417500541225,0.3598680992661748,0.2290115838117661,0.8696085453863404,0.0441984928101157,0.5034177550472012,0.0681848386343635,0.0,0.8557440063146771,0.0782781376696353,0.0827375798737039,0.0850178556683512,0.1196864569740547,0.0336505345745678,0.1650846317082113,0.4879595841988613,0.2281608135742229,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,3,1.337718762,16000.000002116487
2852,0.996522952125228,0.9361513293850025,0.0113541439854312,0.2187736413320461,0.41645424172224,0.032587057488373,0.4200408041106283,0.0101390340728975,0.3530980829281162,0.5009649519051524,0.009205005846731,1.0,0.8561951913205198,0.3573612798188388,0.40284156149959,0.8653148022761586,0.0119117249191058,0.5735460720013517,0.0103015391246565,0.015618680184498,0.996616389997015,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.999956373489503,0.4131886606898924,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(I)cc2[nH]1,0,5.381311918,1.4400000008880347
2853,0.5736647638220964,0.7137902075495282,0.0150636394227914,0.3555010421753853,0.4021477167460177,0.0,0.0109064952292294,6.257541731269304e-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)cc1,2,2.517200612,560.0000004736235
2854,0.6024090832940228,0.7303602916781896,0.0437617530038203,0.3168199319615676,0.4637906409577766,0.0466909885330586,0.0089276743200991,0.0491697872791069,0.3472971344205552,0.510136849450355,0.0097486974477096,1.0,0.7106824901749315,0.3591401591782629,0.2072990153280139,0.9593423773049604,0.0048868076169572,0.4367771980152768,0.039704746681992,0.0572634389105794,0.9952017104759352,0.0277177700807037,0.0579058863551903,0.0797808868215285,0.011975337097903,0.0188729271398915,0.034963135799406,0.4852836019269728,0.2569916192819882,O=C(CN1CCOCC1)N=NCc1ccc([N+](=O)[O-])o1,1,2.827393892,420.0000002172058
2855,0.5884634960153055,0.716585389907029,0.0302737583879332,0.1184583343608823,0.4812101037097415,0.0235816948864559,0.1356453271971498,0.0276998442652348,0.3491125902779734,0.3836857155913958,0.0279407320719979,1.0,0.6852046371657637,0.3574630773215825,0.2346725304013264,0.8493594376870212,0.0,0.4313214893209133,0.0365546595786713,0.051526116744187,0.8556612483482576,0.0167050473711174,0.0459766639552593,0.1237256681921995,0.0333590028960697,0.0106088868825269,0.1745016993157082,0.4880098245678881,0.2269624691847701,CC(C)=NNC(=O)CSc1cc(Oc2ccccc2)ncn1,2,2.468808794,1074.9999989575638
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2857,0.4422966542592397,0.7069923037539804,0.0140659949721886,0.295412616502065,0.3321336218235425,0.0353011962482369,0.0055346786149886,0.0256248614226001,0.3473064937613052,0.3919956789770399,0.0397479994135888,1.0,0.5249311953998944,0.3622414702882194,0.1192457734740852,0.9743416343432952,0.0,0.4128822813155708,0.0127619834413893,0.0302896683678868,0.8565330831006362,0.0,0.0184535019897097,0.0210798956867775,0.0029014175528941,0.0,0.0348413423656818,0.4879393198625904,0.0,CC(=O)OCCOC(C)C,2,2.104207943,1149.9999988614086
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2862,0.4422707613558565,0.7125318237943319,0.0104119242265286,0.3142834194887661,0.4607714474496603,0.0235816948864559,0.0109990558976655,0.0127756549743119,0.3491031188418516,0.3984085014398348,0.0591645062370716,1.0,0.4704288945375373,0.3572493952710566,0.168285433908896,0.950056738748174,0.0,0.4152561816062295,0.0094466694204486,0.0,0.8565187082020405,0.0063445084526332,0.0124775422848573,0.1469625734273392,0.0174582062349805,0.0069812980203296,0.0348393082766726,0.4879542534153459,0.0,CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1,3,1.560126708,7499.999991574694
2863,0.9965245787984648,0.9366495075353756,0.0382430372731051,0.2688138425013149,0.5479422090774454,0.079750447261285,0.0660275828590838,0.0337055802878223,0.3417246398229439,0.4894287144548461,0.0379029931587435,1.0,0.7671367026786944,0.3572411649895859,0.2510339788872134,0.9498844483290226,0.0403574365734204,0.4182265469442064,0.0346976527002029,0.0573707352497811,0.9966210812092108,0.029148234372663,0.0737204160514081,0.1571714670418365,0.1135975337581692,0.0083775576243955,0.2040017915537578,0.4131878013269416,0.0850376686642348,C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,3,1.88057859,6251.000001854192
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2865,0.4430078842686353,0.9423899800706222,0.0354401314356974,0.0211150521461968,0.530453909247196,0.087979904299093,0.1429805550609275,0.0373207523556599,0.3467928027407281,0.4724631726234457,0.0145387629168595,0.7345551169170285,0.7469767181696593,0.3574578978833492,0.2517201073619384,0.826979191241879,0.0231019012258443,0.4467924422143999,0.0652646324599054,0.2277188033086189,0.8553842462900929,0.0176865462444915,0.0834810947720498,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1748473570070964,0.4879267542861474,0.0,COP(=S)(OC)Oc1ccc(S(=O)(=O)c2ccc(OP(=S)(OC)OC)cc2)cc1,2,2.15357708,3500.0000014182883
2866,0.9965239364098986,0.9361531194781184,0.017094558482947,0.2754039842450703,0.5077477052951584,0.0443065588501541,0.0109848089294072,0.0474845627396693,0.3524231235081221,0.4652331869881749,0.009205005846731,1.0,0.6935304807469298,0.3572495233599959,0.227219833206717,0.9501033991553836,0.0116527067245972,0.4016854581554346,0.0155097789192004,0.0557414047738224,0.9966182866947624,0.0511720060777569,0.0517322570303438,0.1781429036572831,0.0596824975372054,0.0212463502905193,0.0608763487835034,0.4131882801625639,0.2114352225973112,CN(C)CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.544494684,1000.0000003574896
2867,0.5742133281906419,0.9415578723843132,0.0468576179259288,0.0315050859688261,0.5022729769330437,0.0416530451411508,0.1359586583064155,0.0233143158319798,0.34544940926291,0.4343957769402879,0.0425858595126414,1.0,0.7873468114648207,0.3574434267782782,0.2501400507976823,0.8462988470033884,0.0308771951977497,0.5458907457869071,0.0485336111061223,0.0258894014028364,0.8553317458419781,0.0846629859709001,0.0627582975582064,0.2018582350649929,0.1314261012869752,0.0822675278246599,0.2040017926522219,0.487888316219927,0.1518287612627154,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,3,1.7158763769999998,7500.000007935514
2868,0.5754981008240001,0.937417947596722,0.0388249965359567,0.0298967064883617,0.3504906911389081,0.0602535421085305,0.1358006334600141,0.0396630422853611,0.3417920225526487,0.4286802753113297,0.0095658209163945,0.8176746405486737,0.7312998412027167,0.3627095553939426,0.1614027851794737,0.8680925918772889,0.0075394442534882,0.5605492738114404,0.0387493040714067,0.0286317194552897,0.8546437290214581,0.0,0.041815143907679,,,0.0,0.1650834031942017,0.4876811226041119,0.1159569603286229,O=CN(O)CCCP(=O)(O)O,3,1.262644917,10001.000000571878
2869,0.576966187648104,0.935641878461908,0.020380450919456,0.0270385300788248,0.3974153363667593,0.0328512176329117,0.6409655427607373,0.0289992416275061,0.3252495583313685,0.5165813232857953,0.0491341348384037,1.0,0.6195975502949123,0.362296781920101,0.1531031743741085,0.4909027338503201,0.00873915549145,0.4864682219154737,0.0184910472153876,0.1412414967556302,0.8539503423518611,0.0,0.0329007805595848,,,0.0,0.1399243082393688,0.4882797866118573,0.0764538434800943,CCO[Si](CCC#N)(OCC)OCC,3,1.588411105,5606.999998033296
2870,0.9968862196137188,0.938021616216354,0.0104119242265286,0.2565267521576926,0.5178322034645813,0.0996181623593265,0.066027764395571,0.0123403846090867,0.3490542945646653,0.4773652264863896,0.049603759645097,1.0,0.7149091785165197,0.3570313621618054,0.2556835327619884,0.9489696996463464,0.074872082220729,0.416375381535795,0.0094466694204486,0.024338748829441,0.9968607052057192,0.1476152991068825,0.0583567852245877,0.0786559869037499,0.1952823456159668,0.1531449221147982,0.2040017899391142,0.413090160506068,0.0,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,0,4.279517619,22.000000014379534
2871,0.5741392906513532,0.7672353645368962,0.0299649636770324,0.2698151039555103,0.542617377255576,0.0821792016953611,0.0115650975740262,0.0532189324757618,0.3491086334999382,0.459779378601277,0.0274880138659595,1.0,0.6012795574345592,0.3569330671812752,0.2189951096747722,0.9484368795535032,0.0119837555257806,0.3769048483862162,0.0271870117275192,0.0773092171141717,0.8566779963121602,0.0902294449044324,0.0527260603406651,0.2483103419638676,0.3187574376931643,0.0356241574426692,0.0348565654639341,0.4879079131277963,0.045242173436086,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,2,2.4345541980000003,1519.9999986208775
2872,0.5740529736534843,0.7513492030775701,0.0228072606346127,0.1180215606598,0.4269543548506515,0.0363584774466237,0.1356450161943795,0.0405559215094618,0.3473010207038756,0.4275550920018526,9.134120781371808e-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)N1CCSC1,3,1.50019987,7500.000005053136
2873,0.5747401165208081,0.7481182606263016,0.0246323165541677,0.2884353361120533,0.4993322413750022,0.0244962839219488,0.0660275126598473,0.0162343965147333,0.3491461763426197,0.3741486752375349,0.0090982735100735,1.0,0.6276560206858233,0.3570241076716757,0.2711557337680439,0.948906073169752,0.0060587090966886,0.5379206140027238,0.0223487365528636,0.1497506023691381,0.85564760697505,0.0240253841266042,0.0311871733475019,0.2881212777315656,0.1129507494227201,0.0176249617291064,0.2040017877184964,0.488012202455183,0.1052500904196004,O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1,3,1.529892283,10001.000003411466
2874,0.5911428652918904,0.705150699829733,0.0129337476988855,0.3100990170644364,0.3145321247483803,0.0,0.0059183618770479,0.0183580028414777,0.3418360504754413,0.2342395672488933,0.0394734512273189,1.0,0.5629929511827954,0.3618995672500113,0.1033670546661744,0.972842478074826,0.0,0.5625889001849622,0.0117347030405344,0.0572634389105794,0.8585998898481568,0.0,0.0188152211063452,,,0.0,0.0349000356523198,0.4858770206864908,0.2745420226842597,CCCCN(CC)N=O,1,2.534797366,380.00000019411794
2875,0.5747161545905193,0.7621084202836448,0.013111898493636,0.2930802174386119,0.3579782619818704,0.0126340903972739,0.066068876570608,0.0102629168962169,0.3542251174618501,0.3844366019763747,0.0205244918101572,1.0,0.7307781027006954,0.3583475366173818,0.2734920871144976,0.9551990023274516,0.0,0.5302115602404188,0.011896338068641,0.0,0.7167642240189939,0.0199388664451215,0.0238878519852631,,0.088255949006193,0.0030418257338603,0.2040105713003776,0.4883121848200703,0.1115500668577202,Cc1nc(C)c(Cl)c(O)c1Cl,3,1.283359577,10001.000006205912
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2877,0.574053523068131,0.7552762508728529,0.020000395890655,0.3251650005846477,0.4475376131208268,0.0227906934468565,0.0116079811563345,0.0242192931670989,0.348853946353003,0.437810672705163,0.0205244918101572,1.0,0.5881114212945635,0.3566439157369832,0.2131127470434161,0.946842127143752,0.0,0.3810025620522147,0.0181462258220937,0.0838023212225456,0.8561366962457001,0.0240207541251622,0.0257088783663832,0.1560229913233986,0.0737783374074686,0.0092523472917661,0.0348269261856057,0.4879626861905841,0.0732187741192187,CCN(CC)C(=O)c1cc(=O)c2ccccc2o1,2,1.787598605,3999.999999575635
2878,0.5884786577963423,0.9409696942403696,0.0562798155149547,0.0315998377016177,0.4667922970048603,0.0558148956936112,0.1359163611548827,0.0484011226173919,0.3455187493957926,0.4516086720740992,0.0174954367682307,1.0,0.7812107048112907,0.3577447515303334,0.2348384544408285,0.8462574087254294,0.027103898670661,0.4887699449360226,0.0540723047359062,0.1104256629305305,0.8559406519451972,0.052169954949327,0.061488212558515,0.1132554467492193,0.0770452667472256,0.03810779347829,0.1745516920705148,0.4878879352526182,0.244487091342035,CN1C2=CC(=O)/C(=N\NC(N)=O)C=C2CC1S(=O)(=O)O,3,1.477549547,10000.000008109018
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2882,0.4423132254269992,0.9391493665264984,0.0264296601278726,0.218194882278546,0.5297038052648274,0.0488498756810038,0.4201485970302061,0.0164210811358595,0.3491039870800678,0.4262253106161939,0.0083561779174827,1.0,0.653881489304972,0.3566905288487692,0.4118204870060694,0.8650954498090907,0.0114845687697843,0.4338616707551672,0.0239794543919828,0.0730162464883231,0.856619483624308,0.0879494767827968,0.0479468435783643,0.3204036907699253,0.2312163660505534,0.02934851690902,0.9999825393888953,0.4879329561306308,0.0,O=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21,2,2.46766729,2799.9999993281062
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2884,0.4422524612074856,0.7268090752879601,0.0147667214315406,0.2787182376268672,0.2945034665647071,0.0244962839219488,0.007071569830051,0.0112589689847476,0.3473372444799542,0.3959312911849612,0.0394734512273189,1.0,0.5048191033865701,0.3608518826684058,0.1143505040082547,0.9675230298742225,0.0059250464290919,0.5805657554405098,0.013397747885275,0.0,0.8556551370586287,0.0,0.0112018542570911,0.0365114503477506,0.0145070877644708,0.0,0.0348385322397216,0.487953070555402,0.0,CCC(CC)C(=O)O,2,1.722633923,2199.9999976384383
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2898,0.5732450825008708,0.7069603768947739,0.0250677962746689,0.2991147914477289,0.3928925176885941,0.0244962839219488,0.0070488198348732,0.017874965327617,0.34733527930083,0.393250497773797,0.0853616585850416,1.0,0.5124233246851331,0.361032826449106,0.1053799368461244,0.9685480726985906,0.0059250464290919,0.5803236742902674,0.0227438443993462,0.0280895348853616,0.855653881285278,0.0,0.0169087982699801,0.0285041298671685,,0.0,0.0348385637623797,0.4879529071929336,0.0762580879878506,NCCCCCCCCCCC(=O)O,3,1.303821922,10000.999990002125
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2900,0.4422697863608744,0.7265326448699584,0.0104119242265286,0.2899757010479804,0.3850492047318057,0.0235816948864559,0.0109032426528162,0.0060968568336358,0.3490547466561389,0.3929849735260119,0.0302735197050079,1.0,0.5055086404785324,0.357275066242808,0.1794735031880835,0.9501811516952144,0.0,0.4158201636788634,0.0094466694204486,0.0,0.8565199204204288,0.0063445084526332,0.0123502395807784,0.0731320031559951,0.0190096627068851,0.0069812980203296,0.0348392751447361,0.487954352038324,0.0,CC(C)C(=O)OCc1ccccc1,2,1.796138384,2849.9999986159173
2901,0.588235805483299,0.7534335700040911,0.0240899463568162,0.2806714966883015,0.5013453351068985,0.0363584774466237,0.0109229109921529,0.0171676468054573,0.3489249381300929,0.4014535770115617,0.038731355634728,1.0,0.5872777211369449,0.3574360927412517,0.2158566607017872,0.950970753955364,0.0058740282821991,0.5285615101851795,0.021856647689517,0.0,0.855838426320798,0.0618887595402256,0.032933218518263,0.2578282748473722,0.0766282215307627,0.0288835038977482,0.0348171809217389,0.4879708987326779,0.1185490448405047,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,1,2.993858172,328.99999963504206
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2906,0.4422704754917981,0.7078547027603395,0.0104119242265286,0.298613313061597,0.4382625248687823,0.0235816948864559,0.0082706235664224,0.0127756549743119,0.3417151132172725,0.4122226939208601,0.1145271933033751,1.0,0.4454680994001113,0.3596653323915348,0.1128000238114136,0.9617403259491316,0.0,0.4139772921986951,0.0094466694204486,0.0265811120099755,0.8565199139361415,0.0,0.012259687978126,0.0296088312927467,,0.0,0.0348392981245346,0.4879542785616639,0.0,C=CC(=O)OCCCCCCCCCCCCC,3,0.81,39404.06312839998
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2912,0.34501222385825,0.7107579390525977,0.0,0.2895920795737031,0.2393144360165433,0.0,0.0661310023886911,0.0060065829364983,0.352411575021067,0.309618449569403,9.134120781371808e-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,2,2.373,616.0446555106004
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2914,0.9956565715679464,0.9598817009421337,0.0547120885211504,0.0333522912962963,0.5528723448777747,0.1022948260224764,0.135861420499827,0.0594326125235496,0.3455651072364475,0.5132329874114979,0.0942755021861531,1.0,0.6310690281258683,0.3575771929230975,0.191586201220758,0.8474994763752611,0.0682368882890207,0.5323987197574314,0.0526499164885687,0.0732679372434588,0.995193056812565,0.110804599925244,0.0596752458551038,0.2258407484488249,0.0848822163607526,0.0747678556158967,0.1745527749492589,0.4132593746191783,0.0,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COS(=O)(=O)O,3,1.799369042,7499.999998506178
2915,0.5815759610880586,0.9376500248098324,0.024386864348067,0.0202686614331797,0.4648226550428599,0.0345652543005936,0.1429422844339076,0.0117768494043459,0.3472861563769868,0.430165411426715,9.134120781371808e-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-])cc1,0,4.587266062,8.000000005638755
2916,0.6153189201920555,0.7491689220552644,0.0532987588827965,0.2682603024252876,0.4577238666233002,0.0243535917590549,0.00857816882793,0.0338365425656301,0.3413531020357219,0.526399269208868,0.0468943980007062,1.0,0.7124476660830471,0.3592926489951118,0.1976251542330199,0.960107454582376,0.0294030837883992,0.5000285793804651,0.0483576085199618,0.0795379690333354,0.855900213608023,0.0450931211765536,0.0568516067672886,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0348211988947334,0.4879707578723715,0.3220133483762438,Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1=O,2,1.939430218,3084.00000146671
2917,0.5756097003980385,0.93773198701557,0.0362833785308497,0.256498020723566,0.4930370796042603,0.0363584774466237,0.0116714188916036,0.0337670353498531,0.3472493917620867,0.4328787253869251,0.0389142321660431,1.0,0.627326958981426,0.3565887628163179,0.2279895676244147,0.9469766158799264,0.01142290383536,0.5283911551802617,0.032919667391031,0.0235634225427433,0.8558317578100094,0.0634860039204611,0.0377705808450609,0.1429583863175035,0.1414157866909315,0.0246798945751403,0.0348431685467906,0.4879123162284088,0.1675801776741141,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,2,1.883321906,4072.999999161749
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2919,0.4422701613101885,0.7547551804523887,0.0104119242265286,0.2960150864296878,0.3618321207696848,0.0235816948864559,0.0660272388562479,0.0060968568336358,0.3491623866333141,0.4239421710493296,0.0098403691026644,1.0,0.6427417031325725,0.3570708671359185,0.3172820139495196,0.9490308726877192,0.0,0.4204862567916645,0.0094466694204486,0.0463115495032625,0.8565240941110811,0.0405512131570778,0.0184417229109182,0.1017606829483459,0.0575264994862477,0.0169038055841999,0.204001782705657,0.4879543852838814,0.0,O=C1OCc2c(Cl)cccc21,2,2.226803473,1000.0000006928059
2920,0.4410607628956158,0.9378633834563668,0.0109622122369801,0.0212428082597658,0.3906070339144221,0.0335766908642588,0.142906567098714,0.0072497633910528,0.3514969230555253,0.4692319830127299,0.0098403691026644,0.8859553892849579,0.7230967389215133,0.3572621448747338,0.2565104734141959,0.8269887223432412,0.006668792743928,0.4479832979194779,0.0249959591242973,0.1070945133182993,0.854116167835943,0.0265298193667373,0.0330880683999417,0.0732731466857112,0.0145070877644708,0.0146495638513971,0.1748346598931908,0.4882559628068618,0.0,COP1(=S)OCc2ccccc2O1,1,3.3262515,102.00000007316457
2921,0.5911445510907332,0.7071315042524032,0.0233456719254141,0.3183660354824578,0.3513289430693485,0.0235816948864559,0.0052737150300119,0.0245803698736963,0.3418185868386825,0.3978688608652845,0.029998971518738,1.0,0.6566613506635162,0.362476061330667,0.1409961280570922,0.9756932803743822,0.0059250464290919,0.4346812754179286,0.021181372460983,0.0589213878231765,0.8586317911419181,0.0,0.0310645691564489,0.0113236216196605,,0.0,0.0349031659913833,0.4858755765623083,0.2272320809840696,CCCN(COC(C)=O)N=O,2,2.20458931,999.9999997240393
2922,0.5732474742818943,0.9409826227696144,0.0318256497555375,0.0322162586326776,0.3570856179477237,0.0320905086442613,0.1359165614600498,0.013174307200049,0.3457896678602566,0.4492867319981506,0.0073150520623366,1.0,0.7608014670156391,0.3574441219280047,0.2428885339224454,0.8461938382738815,0.0100431069485116,0.5660767119487419,0.0318852032111491,0.024880933399369,0.8550246130226443,0.0109890109890109,0.0297010186014334,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745516880596256,0.4879634648047235,0.0997565770582347,Nc1ccc(S(=O)(=O)O)cc1,3,1.238486908,10000.999993836815
2923,0.4394216482600022,0.7263624478322267,0.008008867950672,0.2627401701284018,0.3275957184952852,0.0126340903972739,0.0085929924852932,0.0119034857091006,0.352727558526228,0.2508959512199693,0.0379892600421372,1.0,0.4530308393938337,0.3604633788549548,0.123884987421362,0.9657620708506136,0.0,0.6943069203549194,0.0072663924857671,0.0289035036829259,0.7110144703120996,0.0567377275546024,0.0057661484271332,0.1267497714227827,0.0274166778706938,0.0921857918858764,0.0347353016193727,0.4883122888795359,0.0,OCC1CC2CCC1C2,2,1.896935931,1599.9999997029304
2924,0.4422687093864406,0.7078127092388229,0.0104119242265286,0.2711867847225206,0.2677615743295912,0.0235816948864559,0.1355727983312217,0.0185911286241662,0.3490301966068271,0.4041343692099047,0.0103079165089854,1.0,0.6391669325069643,0.363735166747159,0.1646243881789561,0.850784816380575,0.0,0.4107533587468336,0.0233832007327454,0.0,0.8565169912343941,0.0,0.0175759257676308,0.0182557251738753,,0.0,0.174498261396585,0.4879544472182319,0.0,CCOC(=O)CS,1,2.8293869010000003,177.99999988961585
2925,0.4399849394357251,0.9372723913613802,0.011662938696332,0.2565233587536337,0.444715823820033,0.0243535917590549,0.0111346322906615,0.0185822838497767,0.352424130896389,0.3359558445317068,0.0686389859456524,1.0,0.4605656471975659,0.3571308469742349,0.135977674995851,0.9494516539962392,0.0,0.3827109619153305,0.0105817065067078,0.0,0.8535991228735977,0.0088432731222457,0.0123331854635847,0.086792878520181,0.0048356959214902,0.0060459814369954,0.034757220365004,0.4882128614329879,0.0,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,2,2.143330599,1800.0000002529914
2926,0.4413978827883424,0.7349702153236247,0.0067578534808685,0.2667303959231231,0.3574748821040364,0.0118621935246749,0.0082407140244437,0.0059087712177403,0.3491260868009911,0.2962901246078347,0.0591645062370716,1.0,0.4381044047802315,0.3598707741813881,0.1178610781917557,0.9627432075757624,0.0,0.5206625106535845,0.0061313553995079,0.0539789362881981,0.8556384540242005,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0128254634190825,0.0348050360565885,0.4880212008208487,0.0,CC1CCC(C(C)C)C(=O)C1,2,2.0220996490000003,1465.999999622551
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2928,0.4435833605742172,0.9378661030167538,0.022922068924563,0.0212422231535308,0.4742904047224527,0.0445051907864404,0.1429066958633359,0.0134201716986649,0.3489974898022709,0.4702898467355355,0.0307410671113289,0.8705822149923002,0.6667857831775953,0.3565319165145744,0.2236541329512364,0.8269888108361209,0.012252668676472,0.4061256720383881,0.035847057344516,0.128293314490083,0.8580588061730492,0.0285878932900049,0.0457088130905324,0.1296720930036152,0.0668855020008918,0.0084423393700178,0.1748346650065294,0.4877542749338419,0.0,CCOP(=S)(OCC)Oc1ccc2c(C)cc(=O)oc2c1,0,4.348987941,14.699999998076459
2929,0.4424705029117513,0.9680763370202896,0.0448504523050733,0.2299772678390414,0.5347898495131844,0.0850656609647336,0.0096661320002499,0.0629266694338793,0.3417960630172345,0.3976747558399912,0.1416295391763734,1.0,0.5309329325057489,0.3587933985893735,0.1541330944632796,0.9574777327143128,0.0631438176904426,0.418860164598795,0.0406925162981986,0.1079578725763962,0.8566374464328516,0.0518977160471175,0.0425952742522458,0.0825935721283044,0.0793484287903607,0.0182319258071759,0.0348557164810502,0.4879029198240335,0.0,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,2,2.206780387,2549.9999983019043
2930,0.5760611634323565,0.711697344079548,0.0133098438211365,0.3181580876250924,0.3705206325033745,0.0119687072536806,0.0114829939669548,0.0262556130007581,0.3252550197203647,0.3794082405212707,0.0095658209163945,1.0,0.5924837651085177,0.3565896294483323,0.1819833419318994,0.9468229984734154,0.0,0.4760438731332608,0.0120759325443149,0.0286317194552897,0.8543085569970819,0.0063445084526332,0.0198261035755201,0.0455990966464512,,0.0111071771362334,0.034774518108391,0.487734454999435,0.2083098388896617,C#CCON=CC1=CCCNC1,1,3.312304325,79.99999992055274
2931,0.5732471799308156,0.731162382613042,0.0103010748431283,0.3422272402973362,0.3897503728477042,0.0,0.0116790590421754,6.257541731269304e-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)cc1,2,2.529499651,500.00000017163046
2932,0.5815811283122223,0.729814206360581,0.0446168768186226,0.2858750973488032,0.4232374629624205,0.0493111680436438,0.0106925282954558,0.0341843872741274,0.3468506824553796,0.4313004032624027,0.0090066018551187,1.0,0.7022260519954895,0.3574276418628246,0.223624203996654,0.9510180393526962,0.0233667940609984,0.5244067684041067,0.0404805948169034,0.0779586980233016,0.9952012189328624,0.0094099417609976,0.0418033760131529,0.1086105064064943,0.0305022958324329,0.0060459814369954,0.0349623918520485,0.485285201641435,0.1579920398999454,O=C(O)[C@H](CO)Nc1ccc([N+](=O)[O-])cc1,3,0.974258319,23999.99998737928
2933,0.5741453785243669,0.9409459050094096,0.0147983926839406,0.0301514148387926,0.2713724998723041,0.0208265225705754,0.1360344105651807,0.0271728512532467,0.3456848380433169,0.4402367597304233,9.134120781371808e-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,2,1.997271471,1444.9999995883795
2934,0.602355589421969,0.744125940782344,0.0097864169916269,0.1203570167282279,0.455234057084002,0.0,0.1355939617004419,6.257541731269304e-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)cc1,2,1.945,3996.06662906199
2935,0.4433929190463332,0.9400646394822884,0.0171697777073972,0.0317073561530575,0.2768765414702917,0.0311759196087684,0.1359086477900313,0.0210662722512296,0.3469219892438555,0.4230875028012693,0.0095658209163945,1.0,0.6920215566217425,0.3627303171875435,0.1904336730021308,0.8463637286614932,0.0100431069485116,0.5407097260029619,0.0185880282322515,0.0,0.8554442644373527,0.0109890109890109,0.0249876812684821,,,0.0314158410914835,0.1745505481832137,0.4879658165897582,0.0,O=S1(=O)CCCO1,1,3.0376576710000003,112.00000004599111
2936,0.5732445556347174,0.7051132433253063,0.0103010748431283,0.2753919495460992,0.3145321247483803,0.0,0.007225911634257,0.006678571760182,0.3524256740174371,0.209647976481093,0.0584224106444807,1.0,0.416060281409977,0.3607632645337935,0.077880862143254,0.9672736482951312,0.0,0.7208711812251556,0.0093460965140712,0.0,0.4312673042686047,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.0174246642503336,0.5357766579463471,0.1189708664184714,CCCCC(CC)CN,1,2.528221697,383.0000003035746
2937,0.4422713962694435,0.745733010102247,0.0104119242265286,0.333675186823901,0.3993603172484958,0.0235816948864559,0.0111936256123013,0.0060968568336358,0.349119406419371,0.4224143371164551,0.0307410671113289,1.0,0.5049650571239144,0.357026229726553,0.1933714693909945,0.948940992208108,0.0,0.4422812855029948,0.0094466694204486,0.0,0.8565539173465648,0.0115556796277628,0.0124029241266815,0.0970734015958137,0.0391923478606474,0.0060459814369954,0.0348393017656718,0.4879543381598467,0.0,CC(C)=COC(=O)c1ccccc1C,2,1.774156425,3199.999997673874
2938,0.5734313399956512,0.9414304839195532,0.063651299511075,0.0320140081666847,0.4669301318127329,0.0641810172885227,0.1359579096014761,0.0262860389827854,0.3449566724165113,0.462929325193814,0.0145387629168595,1.0,0.795711096954844,0.3559482078626799,0.2725123554779476,0.84609226217906,0.0354498043123725,0.5618104041737498,0.0637704064222983,0.0471268450854866,0.8553382021498378,0.0257655719803016,0.0597491981497604,0.1296823450316441,0.1174785285572153,0.0091629536516826,0.1745610715077604,0.4878236837945915,0.110755743047523,Nc1cc2c(S(=O)(=O)O)cccc2c(S(=O)(=O)O)c1N,3,1.502836871,10000.999989612754
2939,0.4394214857568972,0.7051010685137383,0.008008867950672,0.2761589482311558,0.2688426195880703,0.0126340903972739,0.0070438973740429,0.0119034857091006,0.3524658694710766,0.2386229578696719,0.0394734512273189,1.0,0.4346989114008482,0.3608880514828911,0.0815295998548637,0.9678279026957942,0.0,0.6952957359283556,0.0072663924857671,0.0289035036829259,0.711014250445973,0.0,0.0056454025516073,0.0387262411977756,,0.0,0.0347352965206913,0.4883123053114095,0.0,CCC(CC)CO,2,1.742181419,1849.9999995333726
2940,0.44227027029959,0.7069581746031762,0.0104119242265286,0.3062823394676719,0.3126549543831511,0.0235816948864559,0.0062865361609313,0.0127756549743119,0.3473372024412642,0.3913752252393441,0.0489479309358998,1.0,0.4928210976876827,0.3615901848405553,0.1117964503739083,0.9712715014948152,0.0,0.4099133522125796,0.0094466694204486,0.0302896683678868,0.8565168841566058,0.0,0.012026466915699,0.0156008683182751,,0.0,0.0348392708847849,0.4879543920348898,0.0,CCCCCOC(C)=O,3,1.114524192,10001.00000124517
2941,0.5961291930934502,0.7865338449096305,0.020364615293256,0.2988253290466164,0.5744392462062298,0.0,0.0143254117310327,0.0097813047638277,0.3488590538604496,0.4355411604668878,9.134120781371808e-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)c4ccccc4c4nn3c1c24,3,1.649743991,10001.00000858694
2942,0.5752119085357619,0.761291055242645,0.0204042043587561,0.1126174675923979,0.4761510637153078,0.0235816948864559,0.1358738564940717,0.0411769224936426,0.3488483521666837,0.4315442067619247,0.0481957126545729,1.0,0.6566033045303438,0.3574117831696439,0.2117566005442024,0.8449735561380513,0.0,0.4910900049992436,0.0286560945385319,0.0572634389105794,0.8558667839417555,0.0595661356515572,0.0399691535125884,0.1579333232285968,0.0616465947945753,0.0464970320017526,0.174512555689177,0.4879703604612267,0.1322050073859589,CC1CN(C(=O)Cn2c(=O)sc3ccccc32)CC(C)O1,2,2.282,1600.5540115887336
2943,0.4422698108776652,0.7094691497793058,0.0104119242265286,0.2807235214690089,0.3212347632695518,0.0235816948864559,0.0067223764798566,0.0122672651412479,0.3491410423817498,0.3918458085034655,0.0572127676455688,1.0,0.511553798562162,0.3612477636470039,0.1359822208111756,0.9695549907686996,0.0,0.412122180741346,0.0094466694204486,0.0280895348853616,0.8565462242858015,0.0125062767852494,0.0124154867387291,0.0583700646296709,0.0072535438822354,0.0143049456707405,0.0348392665708417,0.4879544238309664,0.0,CCCC1CCC(=O)O1,3,1.232728509,7500.000005809806
2944,0.5761344343709702,0.7673884536233359,0.0138126249529879,0.3242835034508898,0.4596319432046319,0.0,0.0114178293474611,0.0097176174564247,0.3491194474324836,0.4272747978455169,0.0205244918101572,1.0,0.5569160961086472,0.3568728801160817,0.2443517523035739,0.9483070899162472,0.0,0.4833923314294124,0.0125321025125267,0.0,0.8556885142005394,0.0368830730177017,0.0202118010090134,0.1861219184738553,0.0962106536458378,0.0148126545206389,0.0348054139871566,0.4880198744858596,0.1410214901248632,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,1,3.131290856,185.00000012675235
2945,0.6008754772309317,0.7295831662077967,0.0327718284209901,0.3174737969173838,0.4371099110398825,0.0583447743703362,0.0054717381767784,0.0448192733410219,0.349145318203918,0.4954559135840292,0.0103079165089854,1.0,0.7007726277260938,0.3621109328736432,0.181301716214036,0.9740116321744078,0.006048062309157,0.3160707842572782,0.0297336613925755,0.0,0.858236037772981,0.0220989586662641,0.0539274587260919,0.0386961584659416,0.0072535438822354,0.0148412524714125,0.0348665560573238,0.4868694769052494,0.3132710072812373,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,2,2.363047595,1049.999998842141
2946,0.4426070809226397,0.9679598927235388,0.0208238484530572,0.2260867777466177,0.5212403318479232,0.0471633897729119,0.0663742931662054,0.0397237130848891,0.3488880325319953,0.4280553082006086,0.0792011795304922,1.0,0.6768081793006374,0.3588652027088725,0.2538055283009624,0.9571786576777404,0.0375754406736869,0.4098938975791323,0.0188933388408972,0.0,0.8568363426581665,0.178491473335465,0.0601303964021337,0.0950244559543099,0.1042513645624048,0.1179339973395064,0.204047357410198,0.4878635251239901,0.0,CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,3,1.699890601,9999.99999582837
2947,0.5736913756385367,0.7354907140865282,0.0127714325303351,0.2726121399281996,0.3722492970470132,0.0126340903972739,0.0109491836734504,0.0184566802541632,0.3525961866782907,0.306831017529911,0.0282301094585504,1.0,0.5276495012900688,0.3572431928162357,0.1547071857554833,0.9500233823556806,0.0060587090966886,0.6102975755494686,0.0115874355704818,0.0264315859727644,0.7113074812728668,0.0051802694592421,0.0119527719335657,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353416014915,0.4883122150218361,0.0959720035674917,CN[C@@H](C)[C@@H](O)c1ccccc1,2,2.398560738,659.9999993557632
2948,0.5741223948789751,0.7420148751008354,0.0379817494408044,0.2803334837498444,0.5541423563069487,0.0599401723330797,0.0114419944441541,0.0598355894780797,0.3472003575026714,0.4237648575498062,0.0851681925863959,1.0,0.5733302116587662,0.3570805523407575,0.1900510724294359,0.9492349294432546,0.0238441811827125,0.4114383427346384,0.0344605879923133,0.0264315859727644,0.8566583621101731,0.0425743847293718,0.0435759928179168,0.345761597343396,0.1294821028042998,0.0381900193934005,0.0348633865806517,0.4878636102589498,0.0804531789552683,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,3,1.7386874819999998,8259.999991821653
2949,0.5765500604534595,0.9364605993261492,0.0246283576476177,0.0948151993645637,0.4706048480837081,0.0356930943030305,0.1390480897129574,0.0505690063429008,0.3488911322163725,0.4921217103615586,0.0651835051695329,1.0,0.7139957427097068,0.3611224164738052,0.1895428633791798,0.8356139302540565,0.0107598884059099,0.5270465012114425,0.0496075860706524,0.1304653287627848,0.8569025825388099,0.0557994787750089,0.0584410990706779,,0.0140064392381388,0.0574534833560099,0.1753681855705717,0.487665361419211,0.1848301473070422,CN(SSC(C)(C)C)C(=O)ON=C1SC(C)(C)C(=O)N1C,1,3.0702776160000003,298.9999998446574
2950,0.575262344105018,0.7471207466002115,0.0196916011797541,0.2780873178925722,0.4404002104844314,0.0237243870493498,0.0077049217561115,0.0289655273517371,0.3489165576386716,0.4187505008791129,0.0848024395237658,1.0,0.5829713623563751,0.3607863509782086,0.1737063372376491,0.9674165199290808,0.0,0.5332616672027781,0.0178660584400423,0.0514188204049852,0.855852203000808,0.0389922385980589,0.0261120213436854,0.1622158508211809,0.071686106072974,0.0463976767637486,0.0348150418365016,0.487971304039715,0.1572824419294967,O=C1N=C2CCCC2C(=O)N1C1CCCCC1,3,1.369727008,10000.999993856283
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2976,0.5735981939943395,0.7073413980791781,0.0342960074427443,0.3329914367358155,0.3131462271604935,0.0489925678438977,0.0038324758226391,0.0356873552379214,0.3468285359298805,0.41694533582124,9.134120781371808e-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,3,1.217314309,8070.000007404053
2977,0.4429324881202074,0.7656884296964868,0.0171697777073972,0.3146040347321739,0.4189550496864711,0.0354438884111308,0.01260683056559,0.012131138249959,0.3489257308131931,0.4434672258288936,9.134120781371808e-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)c2cccc3cccc1c23,3,1.297009823,10000.999988614802
2978,0.5740449598121209,0.9379505829909508,0.0184524634296007,0.2565727860029191,0.5129761825159459,0.0354438884111308,0.0109348656307722,0.0367442871082027,0.3489075466164625,0.4122468885879419,0.0951106864798923,1.0,0.5197975294329149,0.357275055844866,0.1632839803493177,0.950181098021697,0.0053748415262029,0.4166849418459223,0.0167417970223235,0.0280895348853616,0.8565877196391729,0.0271827739710557,0.0259199438400323,0.1664624745567462,0.0140064392381388,0.0205847562535695,0.0348439867753927,0.4879131577531685,0.0534114901602345,O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1,1,2.9000562430000003,450.00000045814176
2979,0.5958740415853276,0.7518166708996188,0.035665789109048,0.3202074953905941,0.3410685782263654,0.0126340903972739,0.0076314643740041,0.0217904314227214,0.35264189025566,0.3623241622238943,0.0097486974477096,1.0,0.6548548166397729,0.3600981740976808,0.1521381458845942,0.9645134337885094,0.0,0.4932622777733539,0.0323593326269283,0.0,0.7342147627938698,0.0246523367723394,0.0311306991158228,0.0338304877830428,0.0145070877644708,0.0116980485788879,0.0347353150651611,0.4883121074962531,0.4787270918363167,Nc1cnn(CCO)c1N,2,1.713292934,2751.0000019246017
2980,0.5736078157555886,0.9378594917558688,0.0188285595518517,0.0157231759666246,0.4196965251873751,0.0342466541008474,0.1437061651840615,0.0313147314768409,0.3490703678894535,0.3780648288590763,0.0498729030598057,0.8935415517233928,0.6970398420858293,0.362201185040437,0.1592162241712304,0.8235005389980269,0.0056513233957859,0.5302086833261149,0.0412205240566799,0.0264315859727644,0.8556671683357185,0.0,0.0449567315642324,0.0197163166511057,0.0072535438822354,0.0,0.1749161521343382,0.4880022077271564,0.0753716440790231,CCOP(=S)(OCC)SCC(=O)NC(C)C,0,4.55231985,8.000000002066969
2981,0.5736143562079226,0.9349726512126904,0.020376492012906,0.2637953197369622,0.3982734181001919,0.0345101948086376,0.0086899903226956,0.0129009387924007,0.3490961105928008,0.4669322582805399,0.0307410671113289,1.0,0.595326652042019,0.3593554342165412,0.1640777387915296,0.9603995062308962,0.006048062309157,0.3900119492703677,0.0184874553258741,0.0265388823119662,0.8565670699550614,0.0051802694592421,0.0256420922510591,0.0412738685179373,0.0072535438822354,0.0042751544730274,0.0348444541948107,0.4879116703802704,0.0893653724588116,CC(C)(C)COC(=O)Nc1ccco1,1,3.016228182,189.99999980620163
2982,0.5747155724899906,0.7439597465230515,0.0259268789960212,0.2837801570909799,0.5209950506469788,0.0471633897729119,0.0115733644199325,0.0171693675777514,0.3468283144509832,0.4009822660368608,0.0292568759261472,1.0,0.5698324714586459,0.3569364710331341,0.2457307990282179,0.9485175731366868,0.0,0.442441655876463,0.0235232844237711,0.0876890220543064,0.8569393470189618,0.0240001529812373,0.0312363342590148,0.3356619526389283,0.1022315053616427,0.0174996530675205,0.0348579245243589,0.4878634762594971,0.0472661778932775,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,2,1.924011387,4305.000003166397
2983,0.4413913182551883,0.4948897997276044,0.0067578534808685,0.3390100447878836,0.1572283478293697,0.0118621935246749,0.0053108569447242,0.0064171610508044,0.3417001880200047,0.3112979398835575,0.0197823962175663,1.0,0.5048191033865701,0.3624288105512533,0.1143505040082547,0.975105906869524,0.0,0.5329728749764262,0.0061313553995079,0.0280895348853616,0.8546090253719845,0.0,0.0055000528951301,,,0.0,0.034804934276814,0.4880213116780419,0.0,CCC=O,2,1.567297885,1573.0000002490121
2984,0.5742351049134966,0.9363660331367591,0.0230408361210633,0.2679746561307203,0.3232894495905824,0.0237243870493498,0.0066333088815928,0.0177300351491755,0.34891487527032,0.4043889469628629,0.0286976568648714,1.0,0.6848611527228993,0.3611650595789987,0.1736665141491155,0.9692084017248084,0.0114842547810008,0.5600229685682809,0.0209047969684452,0.0,0.855828924012852,0.0439560439560439,0.024503635908094,,0.0072535438822354,0.0191570468013566,0.0348149989538702,0.4879712931621762,0.2709220798051624,CC1(C)NC(=O)NC1=O,3,1.22399278,7650.000008152793
2985,0.5744058345270491,0.7246702037049583,0.002565371444407,0.2847847805709172,0.3336652877546098,0.0,0.0059466090811229,0.0511902138647831,0.3524212477408746,0.2177781724465164,0.0286976568648714,1.0,0.4516183269953444,0.3618377538222927,0.0790390110326216,0.9726574565303776,0.0,0.5293461802944935,0.0023275444047341,0.0264315859727644,0.7120986162438495,0.0,0.0131291025466022,0.0182557251738753,,0.0,0.0175319204103986,0.5354933423055726,0.2471309766020984,CC(CCN(C)C)N(C)C,2,2.284090685,750.000000720429
2986,0.4440370361316206,0.9398495607223996,0.0251786456580692,0.0333532607753786,0.4571179892647585,0.0424399056824544,0.1358613177078604,0.0198531053407251,0.3457662160296204,0.5122692271814191,0.1334761527205368,1.0,0.5232203002342724,0.3609340819238097,0.1133386349343965,0.8475001344528345,0.010321898159035,0.5831849900944046,0.0258544207180186,0.0,0.8554528946766334,0.0,0.0301555723288443,,,0.0,0.1745527684898281,0.4879403289521032,0.0,CCCCCCCCCCCCCCCOS(=O)(=O)O,2,1.945164599,3500.000001997041
2987,0.5752750739174017,0.7304486320102422,0.0241216176092163,0.330354147742704,0.4455150019702143,0.0355865805740247,0.008435483152292,0.0530605910923294,0.3415551727129255,0.36936502510015,9.134120781371808e-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)C1,1,2.852601969,350.0000002725848
2988,0.5747610606193307,0.7436023325224241,0.0063857162651675,0.1112631111311444,0.4371201730617661,0.0,0.1359566326523172,0.0216680962053964,0.3524415397288255,0.3580101001842859,0.0651917023978543,1.0,0.5829713623563751,0.3574128357258114,0.2000144569296882,0.8441811388893611,0.0,0.5590385995246479,0.0250246942404051,0.0528631719455289,0.71672694783446,0.0349624134000897,0.0276591435603275,0.0743751714184992,0.0496888547503547,0.0415041006689608,0.1745235515549376,0.5354129099958582,0.1550430810079243,CC(C)N(Sc1nc2ccccc2s1)C(C)C,3,1.709587931,5200.00000388608
2989,0.9956561338998032,0.7122210607099078,0.0110691027138304,0.3564453519462829,0.371413791999727,0.0108623524961243,0.0106866177298725,0.0193747825076058,0.3529466513999674,0.348723631038371,9.134120781371808e-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)cc1,1,2.71,325.98866909974834
2990,0.5736094007392121,0.7445097082748328,0.0255864130327203,0.2968062962662944,0.4448313640363185,0.0471633897729119,0.066027328820114,0.0262546267837371,0.3472452097698353,0.3913062535306243,0.0197823962175663,1.0,0.6780172695725984,0.3574231220327071,0.2182941230454798,0.9507270870921896,0.0058633814946676,0.3766643614584741,0.0232143819256119,0.0530777646239325,0.855871950214764,0.015244543802489,0.0366329972392659,0.1035684390217323,0.0759076061529797,0.0045344860777466,0.2040017855488942,0.4879712933721253,0.0701381313156977,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,2,2.4358303,995.9999999866799
2991,0.5742749864128267,0.7520186508006744,0.002565371444407,0.1188470091710573,0.4870351583767391,0.0,0.1356457940285131,0.0319881960673852,0.3548431125246381,0.3292574059421294,0.0334877223340213,1.0,0.5260439852849825,0.3574209176771025,0.2066503744885957,0.8492505440192998,0.0,0.4941903549273859,0.0114150248738348,0.1000965409470141,0.713824664615944,0.0454250679797629,0.0216484785781605,0.2594514518332827,0.0616756505584493,0.0335924750585935,0.1745017001356907,0.5355252513878129,0.1256291770718593,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,2,2.492014046,1000.000000721352
2992,0.5779841942676842,0.7344658961695287,0.0191571487955026,0.370456066555234,0.4130110551518017,0.0,0.0009128861863746,0.0579235804562904,0.3524312514037904,0.3763691986413205,9.134120781371808e-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)n1,1,2.77874025,350.00000036215874
2993,0.5754465175684349,0.7478801196312888,0.0662720956471822,0.2850340471909839,0.5263111334717127,0.1093054719660531,0.0108843904047035,0.0683945992633146,0.3468507234293328,0.511962616320286,0.0368708219195856,1.0,0.669101133034067,0.3573745033809346,0.2674976755524814,0.950602503782658,0.041226057305775,5.0780226250490834e-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)C1,2,2.089736515,3141.9999995077865
2994,0.3443853701624344,0.7024466308562987,0.0,0.0454009477839279,0.1611874666934929,0.0,0.6409778399292732,0.0075595849388797,0.3513009997544082,0.3363110741448832,0.0097520248188984,1.0,0.6819447711684015,0.3674346875618174,0.3432204440828637,0.4908688818779784,0.0073612956423394,0.7165622283347398,0.0,0.0,0.1450632753886703,0.0,0.0169787907583816,,,0.0,0.2040345742426003,0.8021285108429796,0.0,C[SiH](Cl)Cl,2,1.5659999999999998,3124.85591290904
2995,0.5740460053294949,0.937639580185416,0.0116946099487321,0.0234562191251689,0.4190855510209413,0.02248664393561,0.1391812443321778,0.0430786745151009,0.3503788924893787,0.372363972009327,0.0690047390082826,0.8893454031573806,0.5957706232774196,0.362122803323808,0.1184414248674309,0.8415862904714783,0.0065219749053461,0.5207896653273444,0.0232215657046389,0.1358192215062671,0.8541552497439193,0.0,0.0328735137022615,0.0222819012361401,0.0072535438822354,0.0,0.1745771058055105,0.4881488249305997,0.0829999434917381,CCOP(C)(=O)SCCN(C(C)C)C(C)C,0,7.427120798,0.009999999990319577
2996,0.5741380433435472,0.939138918378018,0.0209544923692076,0.2424429495909339,0.4827540592545751,0.0369876821563288,0.0114972126107883,0.0475288508088996,0.3545143926296935,0.3884781952099525,0.0539597144001994,1.0,0.564306816219904,0.3568702981575474,0.204248844154298,0.94816102048395,0.0060587090966886,0.392245952388347,0.019011871194842,0.1003490041253531,0.8537230453721876,0.1035644591718323,0.0261340431095678,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347636286076905,0.4882052405844658,0.0645854410841814,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@@H]1C5,1,2.93,335.24879301911005
2997,0.5751212286034291,0.9378628871036728,0.033112294384291,0.0157051006237853,0.4422326416577556,0.0476526413707203,0.1437062192935074,0.0552241372492697,0.3513493583351796,0.3940139295357419,0.0282712311306783,0.8799758709158824,0.7531390339157724,0.3623552776822317,0.1755994255228319,0.8234990228306395,0.0108623362485349,0.5261522290019547,0.0541800614213106,0.1194707132414817,0.8535454214654408,0.0,0.056525056134018,0.0268512759476997,0.0345428495674741,0.0,0.1749161548693992,0.4881926962638603,0.1337083108583601,CC/N=C(\O)C(SP(=S)(OC)OC)/C(O)=N/CC,2,2.497439714,999.9999990770831
2998,0.5761898914456458,0.7570698477745565,0.01093845879768,0.2945037502449992,0.4380537784923817,0.0,0.0660691516417482,0.0259349890060648,0.3417747425868145,0.3452990269102972,9.134120781371808e-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,1,2.7326558660000004,499.9999998859579
2999,0.5959607756553205,0.9579148351982792,0.0201666699657554,0.2441555489740638,0.4850569038126868,0.0126340903972739,0.0660274493249167,0.0258118810843858,0.3541068254508169,0.3473556066229838,0.0573956441768839,1.0,0.6104752339274873,0.357005048046534,0.2087892841079602,0.948772057668574,0.0055595223406923,0.5024195382333776,0.0182970851816597,0.0219728006738215,0.7337534286718059,0.0712960404797743,0.0322816733238112,0.1364106417266354,0.0140064392381388,0.0613981844960596,0.2040017869080583,0.4883120591333794,0.1754509204328912,CC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1,2,2.201151228,1999.9999984124138
3000,0.5747140950255856,0.7121075807920623,0.005103030542964,0.3579301854937684,0.3204701572930655,0.0,0.0102557100086558,0.0051008047451051,0.3418391972887821,0.3087573940347769,0.0103079165089854,1.0,0.4877382663668489,0.3578469370176574,0.2001225295658386,0.953141432316751,0.0,0.5265339403651703,0.0046299455828738,0.0520192371545402,0.7151796148970739,0.0125062767852494,0.0065850984346715,0.0669622951843079,0.0048356959214902,0.0046831970833925,0.0175676998487667,0.5354242062930842,0.1377247227341691,C=Cc1ccc(C)nc1,2,2.00908515,1167.0000004839687
3001,0.4413917068972546,0.7116068941603626,0.0067578534808685,0.3280620125616797,0.2688426195880703,0.0118621935246749,0.009416810742324,0.0064171610508044,0.3418377284428344,0.3388907924304722,0.029998971518738,1.0,0.4758212299714663,0.3586087338032834,0.1341610678718667,0.9566402588766006,0.0,0.5387763520960575,0.0061313553995079,0.0,0.8546115148709442,0.0,0.0056454025516073,0.0387262411977756,,0.0,0.0348049434231582,0.4880212854526472,0.0,C/C=C(/C=O)CC,2,1.642,2238.0417265648107
3002,0.9956563264466822,0.752281321587211,0.020732793602407,0.2958775946627227,0.4563869201579544,0.0347626475823264,0.0660691836151305,0.0050394769050991,0.3473180852912209,0.429547339903766,9.134120781371808e-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)cc1,2,2.019235631,2890.0000010113476
3003,0.5771251571031948,0.7620081143130253,0.0552425819988519,0.2608310308946782,0.4603069499883035,0.0496217725536028,0.0077329237498954,0.0604704356288575,0.352636065778145,0.4121196784717344,0.0363019469481683,1.0,0.7192734810235509,0.3599100214863407,0.2082432571533455,0.9639588560196972,0.0309157481195045,0.5026649089996381,0.0501212262710798,0.0,0.8534808866730038,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.0347709118214477,0.4882020208548293,0.3346428470291582,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,3,1.727939584,5000.000002547019
3004,0.4428216564445855,0.9378786721719834,0.0177200657178487,0.0307386764489402,0.5657965162464142,0.0448711045117825,0.1357306908898286,6.257541731269304e-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)cc1,3,1.819203385,7500.0000064151145
3005,0.6024034940811729,0.9409871302357208,0.0360735564836992,0.0322148298899259,0.5053582593098679,0.0320905086442613,0.1359167113522792,0.013174307200049,0.3458115809552103,0.4507415206163813,0.0073150520623366,1.0,0.679074171718861,0.3574125522327301,0.2680869959917454,0.8461929482643488,0.0100431069485116,0.5324805690368094,0.0357393006591117,0.0497618667987381,0.8550271297348239,0.0255483204933632,0.0444393085926082,0.2082628821017991,0.0321901399666966,0.0190732608943206,0.1745516948270178,0.4879629702806209,0.1544036475374605,O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1,3,1.849213377,5001.000003659563
3006,0.9965237662484416,0.9361527655661754,0.0158118727607434,0.2754039837225019,0.5008377713702142,0.0443065588501541,0.0109883646782028,0.021666548599402,0.3524256260823315,0.46520623752661,0.0383705405650645,1.0,0.6807804039547263,0.3572495242708426,0.2338181700928644,0.950103403865088,0.0116527067245972,0.4000165335966678,0.0143460067168333,0.0271096853185327,0.9966180514419304,0.0511720060777569,0.04510113911733,0.1863324049473865,0.0596824975372054,0.0212463502905193,0.0608763430859558,0.4131883429619917,0.1683225545125196,CCCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.525471114,999.999999559404
3007,0.4423092629188943,0.9352072275908654,0.0140659949721886,0.2566507638600722,0.4810101572841135,0.0353011962482369,0.0660274667239089,0.01843767344886,0.3490851871638641,0.4462114641256752,0.0873949461427631,1.0,0.5402141270126116,0.3574603079560816,0.1746845789854985,0.950901186395702,0.0060587090966886,0.3967752246367185,0.0127619834413893,0.0,0.8565776665488318,0.0317100888259794,0.025112831674956,0.1439138384989457,0.0692066715822917,0.018871444856078,0.2040017869493083,0.4879379902583378,0.0,CC1CC(OC(=O)C(C)Oc2ccccc2Cl)CC(C)(C)C1,3,1.636618934,7499.999998030616
3008,0.4422714605642823,0.9354300296869694,0.0104119242265286,0.2659759507175318,0.4082156400983072,0.0235816948864559,0.0096172784385207,0.0117588753081838,0.3418239142910977,0.3901487935717374,0.0776459182479123,1.0,0.4690575440755698,0.3585024482304177,0.1309671509750878,0.9561866418088816,0.0055595223406923,0.4169840180311711,0.0094466694204486,0.0280895348853616,0.8566088405016807,0.0,0.0122392187788148,0.044991959838136,0.0024178479607451,0.0,0.0348393092884734,0.4879543482577249,0.0,C=CC(C)(CCC=C(C)C)OC(=O)CC,3,1.447813115,7499.999998189922
3009,0.1384886895611756,0.7420469440931966,0.0,0.0547182478998291,0.4595428125283894,0.0,0.135736990406356,0.01150376108355,0.6192068895566273,0.288222099331912,0.1115368134541721,1.0,0.4290172787086585,0.3574732063840101,0.1553893166124294,0.8673852858175902,0.0,0.6020872522359768,0.0048813778488173,0.0,0.575032592177891,0.0155408083777263,0.0076120872413328,0.2047262457697773,0.0217606316467063,0.0514100065652636,0.1650529022595454,0.7861594013658797,0.0,c1ccc(P(C2CCCCC2)C2CCCCC2)cc1,2,2.524551262,819.9999995575072
3010,0.5737721517693573,0.7132749395760292,0.0279459213365268,0.2834124327798564,0.4529556911858245,0.0362157852837298,0.0106980879190681,0.0367689764879038,0.3472870886738702,0.3500280898096093,0.0486632600608939,1.0,0.5844697256804413,0.3574387996216305,0.1553732197096557,0.950991047394726,0.0060587090966886,0.3831608218553657,0.0253551480756451,0.1102339071953101,0.8556560968192203,0.0103605389184842,0.0312182524226767,0.1261793956886205,0.0297126299247521,0.0060459814369954,0.0348085994325479,0.4880049088376935,0.1287702894369608,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,2,1.886613037,3458.000000556087
3011,0.573244544945785,0.5095735160954057,0.0103010748431283,0.3009066178728142,0.312211514660581,0.0,0.0068119948032778,0.006678571760182,0.3524254269887923,0.1945322786787738,0.0671547947604707,1.0,0.416060281409977,0.3611713353332672,0.077880862143254,0.9692509740844816,0.0,0.7340167272366424,0.0093460965140712,0.0,0.4279845462100947,0.0,0.005666711714497,,,0.0,0.0174246611074227,0.5357766588014233,0.1185170286269989,CCCCCCCCN,1,2.613109918,314.99999965420943
3012,0.9965240430915718,0.9410380216225138,0.0374433381500029,0.0309035023388127,0.5248970591480786,0.1007196619947543,0.135983144202783,0.0453567772610276,0.345553669034403,0.4730538326435296,0.0546011837218473,1.0,0.7657572042245532,0.3570557401464991,0.2549047543455827,0.8447483997713231,0.0619503173306971,0.5109405224787559,0.0369820944307752,0.1322240379862686,0.996618795143131,0.02901613467324,0.0653798330943124,0.2137828060271494,0.1705297286981467,0.0156416632139801,0.2040017923204894,0.4131879689847151,0.0,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,2,2.100196201,3500.0000036933134
3013,0.4407142198103202,0.7294408352688504,0.00730814149132,0.2846658897658765,0.3765024892077464,0.023439002723562,0.0103799412859062,0.0130998674814963,0.3417860544118613,0.3936370643053144,0.0280472329272353,1.0,0.5163339811206057,0.3577997274886764,0.1900615128184775,0.9527107043247476,0.0,0.4068903169464375,0.0066306280418814,0.0280895348853616,0.8540239407194361,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0169159127457637,0.0347840408101983,0.4882026250872537,0.0,C=CCC1=CC=C2OCOC2C1,2,1.861275293,2260.000000798745
3014,0.9956563612240996,0.9382004622561037,0.0319364991389378,0.240227313731299,0.5528722640158197,0.0708025248292041,0.0108502262704431,0.0420394213645406,0.3485212126693274,0.4660000573108763,0.1064438160788277,1.0,0.5413797966628486,0.3575775098709484,0.1714266679539837,0.951594571536192,0.0404737485572983,0.417624641295189,0.0289757727052315,0.0754680707259841,0.9950484945460496,0.0950909160340272,0.0360715145236209,0.3031154450040131,0.2418340785472907,0.0772372469827857,0.0608287871086457,0.4132594567119684,0.0,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,2,2.047818855,4000.000002598965
3015,0.588489366867113,0.7305306394884279,0.0412597240642134,0.3147895140822052,0.4641763922572202,0.0349714871712776,0.0089338763913645,0.0609133495372078,0.3472834860481467,0.5108831108199761,9.134120781371808e-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)CC1,2,2.574,750.1126702872859
3016,0.5740477596545339,0.7551865901018676,0.0085908272135236,0.2842748741987657,0.5230902765539837,0.023439002723562,0.0660276287764843,0.0210529477076623,0.3524439445600803,0.3847625119831925,0.0184810815636996,1.0,0.5644145662566837,0.3568869557819749,0.2351387865250075,0.9482264012536068,0.0,0.3761353595755555,0.0077944002442484,0.0754854535284803,0.853808251565331,0.0424628585546562,0.0262353983440692,0.368619575416614,0.1538044638847264,0.0245865611601606,0.2040017888221785,0.4881693287305149,0.0533289689984659,COc1cc2c(cc1OC)C(c1ccccc1Cl)N(c1ccccc1)CC2,2,2.579654432,999.9999998774013
3017,0.5784285523621719,0.9386235061523248,0.0479938241057819,0.259926615642634,0.6519292178796953,0.0,0.0085328798244158,0.1104484766898189,0.3524658694710773,0.3844877782820513,0.3608318973244863,1.0,0.4962765333628771,0.3604429647602573,0.125097314376521,0.9659223817658872,0.0,0.5020827045037688,0.0435444765719006,0.3039782307780225,0.7244223029250796,0.093665236032797,0.0831114751716298,0.2391806268354294,0.073091657831357,0.0338493016785717,0.0178797903463946,0.5349428417192609,0.274459507747455,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)n1,2,2.982,826.819343183667
3018,0.5742489775967157,0.7408370606580799,0.0166313664165957,0.306100805450968,0.5244503736088684,0.0353011962482369,0.0111199368030496,0.0578079844920345,0.3473493144213921,0.388000624546219,0.0292568759261472,1.0,0.5493140203310222,0.3572122951577926,0.178458929416949,0.9497804347599408,0.0,0.3779078945032078,0.0150895278461234,0.163746560049969,0.8556742067906663,0.0265030687965787,0.0336524990731787,0.1762671370483221,0.0351318145418462,0.0231000381221688,0.0348094035946732,0.488003356213385,0.0999113516535667,COc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1,2,2.824481359,573.0000001848986
3019,0.5740812541133351,0.7545680241782079,0.0152378313109919,0.284966328765959,0.5099019001477068,0.011719501361781,0.0116499250290483,0.0138657597339222,0.3526825545436176,0.3442173776315104,0.0184810815636996,1.0,0.5211026853461375,0.3568862763992015,0.2199590224148149,0.948297755564104,0.0,0.3750942477694265,0.0138251827373789,0.1027323350834689,0.853588166648469,0.0411953956780074,0.0198788684228433,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.034757204203536,0.4882211009861626,0.1020929564010875,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1N,2,2.519080785,999.9999993225917
3020,0.576975169510271,0.9380435605776304,0.0141808032621389,0.260667604441888,0.4860205421902307,0.0,0.0118974948977972,0.0138029579361154,0.325403903806461,0.3354469675721226,0.0459795485655363,1.0,0.4753149184320559,0.3567589969311572,0.2025059257949763,0.9476845410685965,0.0053748415262029,0.5052981422967167,0.0128661482372802,0.0,0.7231001684274261,0.0201285486864939,0.01202083412906,0.2660219798892157,0.0447712474836367,0.012091962873991,0.0177828615644573,0.5348758308690513,0.102849946152477,CNCCCC1(C#N)c2ccccc2CCc2ccccc21,2,2.514109806,888.999999681693
3021,0.5732460727355335,0.7361732558360261,0.0330766642253409,0.289673698799482,0.3724016609959228,0.0371303743192227,0.0109486574683709,0.0164210811358595,0.3473113818341876,0.4217137130431381,0.0090066018551187,1.0,0.6486260326555263,0.3572315088982643,0.2130450545961698,0.9499379165059644,0.0119220905913562,0.5849293363186381,0.0300102368851133,0.0,0.8556557482185988,0.0115556796277628,0.0228670136589618,0.1017606829483459,0.0391923478606474,0.0060459814369954,0.0348401116963234,0.4879408597324395,0.0909577366373071,NC(C(=O)O)c1ccc(O)cc1,2,1.67907471,3500.000002444421
3022,0.5742293524971476,0.93763909727414,0.0116946099487321,0.0234563275086851,0.3949489145337338,0.02248664393561,0.1391812032107424,0.0451122338473571,0.3503983082634554,0.3723900080572687,0.0205244918101572,0.8896463612620878,0.6221986093778752,0.3613060247344778,0.1223867579878472,0.8415863229659036,0.0065219749053461,0.521099519316994,0.0232215657046389,0.0829560495607382,0.854155164979969,0.0,0.0325654077568316,0.0124632582607098,,0.0,0.1745771047542669,0.488148854255894,0.0885879677868472,CC(C)COP(C)(=O)SCCN(C)C,0,5.405852955,0.9400000005811828
3023,0.574987216139432,0.7557436406866133,0.017838832914349,0.2800022092700516,0.5005733690362957,0.0243535917590549,0.0660275009160656,0.036747141829192,0.3526168637985296,0.4453934907831512,0.0286976568648714,1.0,0.6077673713300293,0.3568544365992653,0.2160477507033184,0.9481350868051912,0.0,0.4273727781969741,0.0161850541477344,0.1051256409872374,0.8536165069979624,0.0374456181299421,0.03196527464631,0.2808424727951176,0.1054898267693675,0.0183067505773315,0.2040017877092662,0.4882157913428467,0.1088767596476227,CCO/C(O)=N/c1cccc2c1CN(C)CC2c1ccc(Cl)cc1,2,2.71479851,664.9999998895762
3024,0.574350622872567,0.7523602956793168,0.0093232249252756,0.1188469754206229,0.5008525448224376,0.0118621935246749,0.135645809025894,0.0378343918678129,0.3490178244170264,0.3455496651736472,0.053361653875089,1.0,0.5650443219183486,0.3572100484741266,0.2014063533481494,0.8492503832065373,0.0,0.4954747404094523,0.0175463802733427,0.1503246911792916,0.8556428643581161,0.0346455476809275,0.0269867151451353,0.2581568697389498,0.1037132623321838,0.0187328758866676,0.1745017011466709,0.488021014123976,0.1113687487915516,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,2,2.833136908,500.0000001204806
3025,0.5815761947403499,0.9378652092969166,0.0280409350937271,0.021242328435841,0.4542294853193297,0.0457574845886798,0.1429066608476834,0.0183970731864513,0.3472831195954188,0.4698645745571984,0.0205244918101572,0.8675786392060882,0.8166941626190368,0.3574364101235559,0.2432143052027939,0.8269888328957636,0.0115556003608853,0.4481995935239853,0.0404913704854438,0.1047298919473396,0.9952014121073376,0.01366484520812,0.0569310984907514,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.204001790119617,0.4852853536558501,0.0662742083565095,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])c(Cl)c1,1,3.813861088,50.000000024350484
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3027,0.6090270983790849,0.7613412736658586,0.0595973792038638,0.1172351627620067,0.5459237332437635,0.0608547613685726,0.1356845227151771,0.0769154189810395,0.347222745689874,0.4425167480987552,0.0335519196783734,1.0,0.7625380526382916,0.3572466130871914,0.2576965535003588,0.8493114314484541,0.0350415914101944,0.5287366363243157,0.0722472656741078,0.0811665270860909,0.8560118545351294,0.1033737490912122,0.0840024343768794,0.17965773314354,0.1855828143076438,0.09370951305926,0.1745105942746076,0.4878994256681026,0.2499231306622272,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,3,1.445015856,16600.000002281417
3028,0.5734188426728875,0.9365569822768528,0.0414259981393139,0.2502539276597805,0.4207686488143842,0.0471633897729119,0.0081334857069099,0.0257393021674887,0.3468281064868618,0.4653459830887361,0.0402155468199098,1.0,0.6111465337168585,0.3599068030103303,0.1297423406619572,0.963023281981518,0.0174709661445171,0.4292619069437693,0.0375855318690396,0.0236892679203112,0.8568354514639077,0.0,0.0353775683574922,0.0438750591288837,0.0095048313534425,0.0,0.0348579357168353,0.487862582114105,0.1322250900720857,CCC(C)C(C)(COC(N)=O)COC(N)=O,2,2.3015538280000003,1160.000000358896
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3030,0.4422697239491699,0.7078812258131255,0.0104119242265286,0.2839720972871649,0.3797164660101589,0.0235816948864559,0.0082554742808553,0.0127756549743119,0.3417111119363507,0.4121561393841302,0.0584224106444807,1.0,0.4720202803063509,0.3596653485257511,0.1209957500234507,0.96174040777631,0.0,0.4139825117297838,0.0094466694204486,0.0265811120099755,0.8565195187074336,0.0,0.0122521141563771,0.0505163185553067,0.0020724411092101,0.0,0.0348392739838108,0.4879543513412275,0.0,C=CC(=O)OCCCCCC(C)C,3,1.390414583,7500.000008164064
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3033,0.5740437450653892,0.705137246440519,0.0049367564678635,0.3096294044833536,0.3385720945021622,0.011719501361781,0.0059239436229551,0.0382214061728041,0.3527097108651666,0.264365443214749,0.0292568759261472,1.0,0.5036302024994144,0.3618987528262302,0.1020575045638543,0.9728409316596076,0.0,0.4960692657566909,0.0044790862233077,0.0572634389105794,0.8532391730514901,0.0063445084526332,0.0138857020370797,,,0.0099345612458998,0.0347525435883571,0.4882403961667726,0.1366102387942668,CCCCN1CCOCC1,1,2.627117292,337.9999997244646
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3036,0.5736086847133646,0.7129032856251786,0.0195292860112037,0.3559358981679348,0.3563158419422922,0.0244962839219488,0.010690537137293,0.0111961671869409,0.3473426951425815,0.3468730688909183,0.0103079165089854,1.0,0.6217239213011533,0.3574362093363138,0.2091682970870703,0.9509708493213436,0.0,0.5504744906889156,0.0177187909699897,0.0551706017672559,0.8556415780035886,0.0125062767852494,0.0180185010057537,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.0348063973008902,0.4880122770522573,0.1119193857060764,CC(=O)Nc1ccc(O)cc1,2,1.854140877,2114.999998474302
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3039,0.4403697261850297,0.936541256334335,0.0233258773926641,0.2653600615586316,0.5123625895960581,0.0487071835181099,0.0120467618760818,0.0247611756670167,0.3524263303120044,0.3814506276029765,0.0773713700616424,1.0,0.5003085180322869,0.3564729617010402,0.1679868016736023,0.9461911168566576,0.0,0.3746195198804238,0.0211634130134156,0.0973549953177641,0.8537544114258817,0.0271986036666781,0.0245179792865086,0.1645469854303883,0.1650395223141586,0.0090689721554932,0.0347777925530746,0.4881715948528349,0.0,COc1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,2,2.114971918,2750.9999970296244
3040,0.4424372648146997,0.7722365861830323,0.0347354460697955,0.218130992549371,0.5354921330532767,0.0480588742414044,0.4201486058581738,0.0164210811358595,0.3472384948096408,0.433999037045095,9.134120781371808e-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)cc12,2,2.657333904,1840.0000018979822
3041,0.9956564784187784,0.7483841315689099,0.0128031037827352,0.266062139245641,0.5143695945504638,0.0227245460207992,0.0114292819036255,0.0368176122016848,0.3491451645371279,0.3489985504862621,0.0563790003980231,1.0,0.5584672441337903,0.3569922036369721,0.1987384658601912,0.9488296294844676,0.0,0.5276886998310258,0.0116161706865896,0.1868936434003521,0.9951926930021338,0.0704010492638538,0.0261720006300899,0.3143424087381253,0.0920900625701436,0.0460508086210219,0.0608287846368166,0.4132595619684717,0.104449834899717,Cc1ccc2c(c1)C1CN(CCCC(=O)c3ccc(F)cc3)CCC1N2,2,2.637545182,812.0000005507816
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3043,0.5956304294479138,0.9378581061665524,0.0175142025772481,0.0157233747220829,0.433983323373326,0.0223844605761725,0.143707170222138,0.0305607873447409,0.3417672857239481,0.3759351084298304,0.0149837148116692,0.899711043813775,0.8196456771528389,0.3597047807405568,0.2567423737333649,0.8234994008888264,0.0056513233957859,0.5260370651169752,0.0592589931933693,0.0873746114050403,0.8535448516501132,0.0155408083777263,0.0589615827228603,0.0290392185268768,0.0072535438822354,0.0257489022073329,0.1749170612959811,0.4882535852682894,0.1494299177441769,C=CCSc1nnc(CSP(=S)(OC)OC)s1,2,2.33,1536.2573621521508
3044,0.4426064169981527,0.7585160935849332,0.0208238484530572,0.2983531142728903,0.5209950506469788,0.0471633897729119,0.0119948315364216,0.012131138249959,0.3468283144509828,0.4007645428540846,0.0678968903530615,1.0,0.5135610880991301,0.356536813389966,0.2123294565861903,0.9465601009552096,0.0,0.4424556079067151,0.0188933388408972,0.0605793367357737,0.8569386070225424,0.0240001529812373,0.0244564527414743,0.3629924523067968,0.1022315053616427,0.0313301580026148,0.0348579125708127,0.4878634762594966,0.0,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,3,1.561583802,10001.000008373343
3045,0.576965478061467,0.7052261862108353,0.0094182386824758,0.280833643290449,0.2985561108916494,0.0,0.0090921238354134,6.257541731269304e-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=CCC1,1,2.367258662,459.99999987834644
3046,0.6045496658497289,0.9410188850738544,0.0336823769274926,0.032209850138803,0.5471583205966599,0.0320905086442613,0.1359167854766996,0.0283313859159711,0.345809463727034,0.4526809994901326,0.0073150520623366,1.0,0.641697500653162,0.3559220016533096,0.2885598104677619,0.8461916211749977,0.0100431069485116,0.5182891908078351,0.0335697993929706,0.0235634225427433,0.8550284290870753,0.0673793175811981,0.0456105236233625,0.3512689391573627,0.1067928111447664,0.0304745784745311,0.1745516977017426,0.4879628653469454,0.1309879642353502,O=S(=O)(O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1,3,1.630877453,10001.00000269679
3047,0.5737800354931404,0.7405922479954438,0.0401591480433104,0.283440017570903,0.5450646871906707,0.0721461862416719,0.0109303453378756,0.0759067942689424,0.3524256188176147,0.3882878545153071,0.0385383564146769,1.0,0.5746748479557332,0.3574501615370443,0.1608536800306282,0.9509627932329248,0.0121174181933772,0.3817802975678271,0.0364361272247265,0.1145268778211588,0.8541563659062327,0.0207210778369684,0.0515945446855791,0.2187064918587163,0.0362885034802442,0.012091962873991,0.0347967699919286,0.4881882022671608,0.0780005357841794,CCOc1ccccc1OCC(O)CNCCNCC(O)COc1ccccc1OCC,2,2.903632516,560.0000001086203
3048,0.4399139773577971,0.7318858324872709,0.00365407074566,0.2270813717681852,0.4969882605138703,0.011719501361781,0.2091794698689221,0.0121294814454369,0.3524322365813094,0.307384219959784,0.1235341256056349,1.0,0.4586601270141059,0.3570186857568583,0.1470315541588586,0.9489219783764544,0.0,0.5007602960000042,0.0033153140209407,0.0233178474462912,0.8533594050703079,0.0136396140627531,0.0125376144217584,0.2722805084715319,0.0507696226110355,0.0282603357094624,0.5908965436248566,0.4882403369923346,0.0,CCCCC(CC)COC(CBr)c1cccc(C2CCCCC2)c1,1,3.199124115,249.99999978316862
3049,0.9956559368567623,0.711622385820905,0.0,0.2289979503897153,0.2987411711330998,0.0108623524961243,0.2091794827672494,6.257541731269304e-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)cc1,2,1.811674285,2699.9999970612776
3050,0.9965231592620444,0.9361524147486322,0.0113541439854312,0.2282951330174123,0.4386921848738424,0.032587057488373,0.209216166674423,0.0101390340728975,0.3529959437989751,0.5011717726810009,0.009205005846731,1.0,0.8725377813180039,0.3573574074551044,0.4866029821590776,0.9497538007234018,0.0119117249191058,0.5737119890249993,0.0103015391246565,0.0,0.9966166391594304,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.590905276389019,0.4131886293000333,0.1507269510614239,FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)c(Br)c2[nH]1,0,5.079958335,3.433999997159609
3051,0.5747417309724148,0.7107032480899145,0.0098655951226271,0.3164565394998621,0.3385720945021622,0.0,0.0094618319772135,0.0188411872639079,0.352709798421431,0.3012891199799467,0.0095658209163945,1.0,0.5152304521268286,0.3585308400803291,0.1594728838508107,0.956566056044954,0.0,0.5286932404960483,0.0089509886675885,0.1087404914951916,0.7151701326344023,0.0063445084526332,0.0128678747407183,0.0456037057445697,,0.0054076901935295,0.0175689047720947,0.535415127048683,0.2422138482184523,CNCCc1ccccn1,3,1.34812952,6109.99999974987
3052,0.4423913996961213,0.735488324820629,0.0251786456580692,0.2668058393111625,0.5087896920713122,0.0480779788084048,0.0119323168092317,0.0304627610665276,0.3488534732326431,0.3902125875206031,0.114801741489645,1.0,0.4892609742263936,0.356274023478789,0.1473107389475356,0.9452763472233272,0.0060587090966886,0.4054591647250477,0.0228444173057236,0.1079578725763962,0.8565744684886601,0.0246523367723394,0.0235928392537406,0.2437611415683294,0.0552489295972365,0.0292992203320647,0.034847306378159,0.4879070077432171,0.0,CCCCC(C)C(O)C#CC1CCC(=O)C1C/C=C\CCCC(=O)OC,1,3.03,338.31401658191754
3053,0.4422954397232912,0.7399427151892388,0.0140659949721886,0.2859506093756597,0.4520144105977274,0.0353011962482369,0.0660692323880063,0.019454453114988,0.3490928989901896,0.3916789501503758,0.0394734512273189,1.0,0.606991595679316,0.3574575626795947,0.2050804868683269,0.9507420026664688,0.0,0.3819656171891471,0.0127619834413893,0.0500623355591832,0.8565360761588877,0.0161929921688284,0.0307825618397179,0.1338563246269248,0.0322225084014376,0.0052359735152472,0.2040105775953887,0.4879395357558759,0.0,CC(C)COC(=O)CCCOc1ccc(Cl)cc1Cl,1,3.007464698,299.9999996850612
3054,0.5742400353175181,0.754003797001739,0.0116946099487321,0.1139764841435757,0.4154219278544044,0.0235816948864559,0.1358737541351343,0.0254241584491224,0.3490550250846424,0.4636826562386825,9.134120781371808e-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)Oc1cccc2sccc12,0,3.813465208,34.0000000286014
3055,0.4427175731959927,0.9367274788910158,0.0281319899443773,0.2687572151049763,0.5400193290858575,0.0706023924964739,0.0660682808485854,0.0368127714804073,0.3488880517957821,0.4429070650799442,0.0669617955404196,1.0,0.6064803057141496,0.3574603069975573,0.2182462197640303,0.9509035406008558,0.0229691375395687,0.3950006968364067,0.0255239668827786,0.0720351362330047,0.8569487668532617,0.0250125535704988,0.0498090793238611,0.1614596917224681,0.0295967025269916,0.012091962873991,0.2040105870093237,0.4878634963413729,0.0,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,3,1.80818414,7300.000006347313
3056,0.5767028526291054,0.7620081143130253,0.0501395514558878,0.2608309781948108,0.4603069499883035,0.0496217725536028,0.0099423914902807,0.055432206301065,0.352636065778145,0.3914060948552563,0.0363019469481683,1.0,0.6979842211204615,0.3581185464040262,0.2047753429204339,0.9545325785513076,0.0243578522668196,0.4839022623321897,0.045491280688206,0.0271096853185327,0.8534807308942239,0.0797086295808121,0.0512537978965224,0.1175916365364142,0.1196864569740547,0.0357355173814147,0.0347709012677285,0.4882020231503473,0.266874169171547,Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,0,4.221181052,15.999999989377182
3057,0.4423323820763121,0.7395247237754423,0.0220748629228607,0.2945728284445899,0.3617688768985178,0.0479352866455109,0.0100596281160683,0.0242962610489313,0.3491472955303855,0.4296978622480251,0.0093728216963434,1.0,0.603449119259999,0.3580542806825879,0.2523359930526699,0.9539065418583988,0.01216843634027,0.4483182237421439,0.0200283759271564,0.0265811120099755,0.8566287275137014,0.0413273724860053,0.0251237316237614,0.0785568739208263,0.0512502846513989,0.0152587450303598,0.0348444585119644,0.4879243727395276,0.0,O=C1C=C2C(=CCOC2O)O1,0,3.74389514,27.794999990752988
3058,0.9958095798252152,0.9381148158294448,0.0756230329183079,0.2639536171237122,0.4672731538125345,0.093886882613495,0.0037307909472283,0.0521567256739078,0.3468379371417285,0.670914728524493,0.0175523417902177,1.0,0.8377206738501345,0.3638912655732345,0.2472111690228206,0.9826833298903578,0.0511511210132613,0.5347699940096616,0.0686122734864675,0.0,0.9960043588541476,0.0,0.0961149829394149,,,0.0,0.0608378332524276,0.4132078276366582,0.2365415582593482,O=[N+]([O-])C(F)(COCOCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],2,2.125097497,2399.999997274035
3059,0.4422695379293337,0.7108304744153063,0.0104119242265286,0.3310847732164078,0.3708690543713454,0.0235816948864559,0.0109002644446198,0.0060968568336358,0.349039959382815,0.3902442801845365,0.0295314241124171,1.0,0.5163339811206057,0.3572750665269762,0.1900615128184775,0.9501811517492827,0.0,0.4155932935726547,0.0094466694204486,0.0280895348853616,0.8565179050519928,0.0063445084526332,0.0123153466410785,0.0748131023621866,0.0048356959214902,0.0069812980203296,0.0348392692291976,0.4879543682706386,0.0,CCC(=O)OCc1ccccc1,2,1.672433883,3491.0000039123624
3060,0.4394216699257789,0.9351938831850068,0.008008867950672,0.2597135718875936,0.3153878416891276,0.0126340903972739,0.0078518738713441,0.0119034857091006,0.3524256988052644,0.2471245973825534,0.0591645062370716,1.0,0.4232143842294713,0.3601651891181988,0.0844717834748789,0.9642947905731252,0.0,0.6870375378264719,0.0072663924857671,0.0289035036829259,0.7110159866854779,0.0,0.0056109477649195,,,0.0,0.0347353017823746,0.4883122877166449,0.0,CCCCC(C)(C)CO,2,1.772291695,2199.9999977207362
3061,0.9956562032085604,0.746168547573562,0.0147667214315406,0.324626137964772,0.4371325622214548,0.0353586364180732,0.0117831711997968,0.0112589689847476,0.3473410112195279,0.4015807355667037,0.0095658209163945,1.0,0.5740753193163894,0.3566276056499939,0.2572195284773166,0.9470158523484404,0.0059250464290919,0.580829315846035,0.013397747885275,0.024338748829441,0.9951928614842066,0.0209656213887604,0.0171945756807616,0.2100705467328736,0.0491289163391381,0.012091962873991,0.0608287733245592,0.4132596231608237,0.0,O=C(O)Cc1ccc(-c2ccccc2F)cc1,2,2.557356325,638.0000004668447
3062,0.4425864925426312,0.7462549118314438,0.0251786456580692,0.2289928652657657,0.400707346179815,0.0480779788084048,0.2091795120579149,0.0172932504010708,0.3468396139564104,0.435794546277329,0.0103079165089854,1.0,0.669101133034067,0.3572531500569886,0.2921382365947411,0.9496693398729352,0.0118500928581839,0.4448246572423749,0.0228444173057236,0.0498567297582575,0.8566689396056382,0.01366484520812,0.0294404876611842,0.0934965894976043,0.0628104440521866,0.0052359735152472,0.5908965424529101,0.487863630842121,0.0,CC(=O)Oc1ccc(Br)cc1C(=O)O,2,2.360313536,1129.9999987093165
3063,0.5815798338009988,0.7520851354130548,0.0273797976998752,0.2944961786764238,0.3731382734578425,0.012180793724421,0.066068874861016,0.0050394769050991,0.3473216105936165,0.4365815753407994,9.134120781371808e-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,2,1.935792671,2400.000000572765
3064,0.5742236296970884,0.7516498470053588,0.0098735129357271,0.2854706019876388,0.558326093061988,0.023439002723562,0.0116749692307422,0.0453457923487375,0.3527221831505111,0.3500984126629394,0.0469045206894423,1.0,0.5151535284649194,0.3568920279746849,0.1925838878470574,0.9483042298450154,0.0,0.3750373761466453,0.0089581724466155,0.0821443723099485,0.8537614646029064,0.0453941662638755,0.028097257757843,0.4044584201271711,0.1014178258656448,0.0424952134264645,0.034764937787405,0.488180131006948,0.0854171122148265,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1,2,2.646014353,1000.0000006571305
3065,0.4415038575923231,0.7595554080754989,0.0468021932342287,0.3198268009097894,0.4650298307751415,0.0750326455110445,0.0112903005152953,0.0317193319732995,0.3491151138952376,0.4285339266774115,0.0095658209163945,1.0,0.5865663446288144,0.3571271059694464,0.2499457298198269,0.9493307737708369,0.0228610134522553,0.5307183505231434,0.0424633178283435,0.0280895348853616,0.8556433114752853,0.0336647883553467,0.0351003016553006,0.2047943307039106,0.127380412800083,0.0097704595929938,0.0348157151352516,0.4879968253684772,0.0,O=C(Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,2,1.89722481,3499.999996777374
3066,0.5756263413841183,0.7419492854530083,0.009829964963677,0.2891817176965915,0.4743575289527821,0.011719501361781,0.0109551253495063,0.0379501386072473,0.3524354134687106,0.3351705228925539,0.0666872473541497,1.0,0.5046486303188719,0.3572462273120367,0.147156795728848,0.9500429580963486,0.0,0.4769324480933486,0.0089186616619672,0.1169987955313203,0.8533485878461184,0.0115247779118753,0.0205225801549355,0.1570703387308974,0.0345428495674741,0.0069812980203296,0.0347571490835977,0.488221160960762,0.1269474400774568,CCC/N=C(/C(OC)c1ccccc1)N1CCCCCC1,1,3.72,54.960156218572905
3067,0.574230911746046,0.7280619901981671,0.0012826857222035,0.352864497623672,0.339655642293069,0.0,0.0109576636314137,0.0143113477691795,0.3529552119239409,0.3009083990402882,0.0103079165089854,1.0,0.4643473538548384,0.357209288821075,0.1566176318341345,0.949901888387622,0.0,0.4635667706794937,0.001163772202367,0.0865446392749989,0.712733686687978,0.0115556796277628,0.0066750573033913,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.017520533823573,0.5355400221229932,0.1256455591238403,Cc1ccc(N(C)C)cc1,2,2.019410288,1292.9999997327805
3068,0.5753410727678008,0.7733246777971643,0.051659771571092,0.2839769582484703,0.6472017155762845,0.0827499703469367,0.06602815681925,0.1157448913799215,0.3488754538372187,0.4092715166289727,0.0870287263015384,1.0,0.6080294467711338,0.3566199789769063,0.1982689800483871,0.9469823884120806,0.0119220905913562,0.3751121922821607,0.0468705662613817,0.3476348437838441,0.8569108649625381,0.0804286058782709,0.0846705092688116,0.0,0.1927919226795355,0.049598083593035,0.2040018003859576,0.4878889426302755,0.1216882555393289,CCCN(CCC)C(=O)C(CCC(=O)N1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,1,3.397316383,315.0000000178332
3069,0.57324748218944,0.7459459763385947,0.0330766642253409,0.3339606623030312,0.3575046308747953,0.0371303743192227,0.010928667659211,0.0164210811358595,0.3473412589144263,0.4349348949792859,9.134120781371808e-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)c1,2,1.737922104,2799.9999970291005
3070,0.5890350627667138,0.7167067840523578,0.0356816247352481,0.1184585640050399,0.4649864962575831,0.0235816948864559,0.1356453057137575,0.0219259873412682,0.3490284233851063,0.3829410746159443,0.0177241567708261,1.0,0.705612854793515,0.3572191885798733,0.2371950388219418,0.8493596251826779,0.0,0.4313069472902849,0.041461180654083,0.0265388823119662,0.8556607784296565,0.0228668157037336,0.0446856932946122,0.145029101760683,0.034429473411938,0.0096735702991928,0.1745016984140479,0.4880098276860219,0.2386287592886319,Cc1ccc(Oc2cc(SCC(=O)NN)ncn2)cc1,1,2.800161007,460.00000016265744
3071,0.4403796758533054,0.5095735160954057,0.0109622122369801,0.3215204017680988,0.312211514660581,0.035158504085343,0.0036869168878986,0.0411521439274975,0.3524254269887923,0.2912979314034734,9.134120781371808e-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,3,1.421807892,5079.999996200233
3072,0.5959606475962265,0.9366276068534264,0.0201666699657554,0.2601153626220548,0.4664644345344525,0.0126340903972739,0.0660692708341688,0.0201498626098378,0.3526172146881699,0.3494262793148415,0.056653548584293,1.0,0.6656734090114368,0.3572033823762023,0.2201879117390267,0.9495600170202042,0.0055595223406923,0.5024223937157648,0.0182970851816597,0.0682843501770841,0.7337526081413608,0.0194403947839934,0.0381740120578255,0.1134082792185176,0.0239506741958061,0.0098245508029281,0.2040105782690404,0.4883120786691606,0.1930422235092657,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,2,2.156982534,2189.0000007143494
3073,0.5761594382825386,0.9368260646817672,0.0232189869158138,0.2665955099801449,0.5100805526681199,0.0460870040075247,0.066069434724592,0.0364328100191292,0.3526349832446007,0.4040897062355059,0.0272950146459084,1.0,0.7049718257364244,0.356760643933096,0.2569277275199929,0.947451987840688,0.0057442031551818,0.3790689647632723,0.0210664319965517,0.1308592310190815,0.8558302990768274,0.0780986549907057,0.0526362819381262,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105824836159,0.4879857175428717,0.104829699473641,COCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.583460632,1000.0000009480361
3074,0.4407713516879081,0.936115942745219,0.0153170094419921,0.2568565166310769,0.4361022462875926,0.0360730931208359,0.0112089488929515,0.0182619796326082,0.3531401501981963,0.4551950264125451,0.0397479994135888,1.0,0.516701471719629,0.3570529669471718,0.1792456544170171,0.9490437439186736,0.0060587090966886,0.419849638616758,0.0138970205276485,0.0,0.8541646356951217,0.0272792281255062,0.0193007543715042,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0347877541794419,0.4881678331022396,0.0,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,2,1.892641766,2999.999999058677
3075,0.441526928608756,0.9371959574693612,0.0227755893822126,0.0170074106867307,0.2082782778593159,0.0295181598925049,0.2093826434504478,0.0226699534717742,0.3484405098988512,,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,2,2.1630000000000003,961.6896954879203
3076,0.9965232474528108,0.9361522281127092,0.0113541439854312,0.2758491103117242,0.459467538664541,0.032587057488373,0.0117012731636747,0.0101390340728975,0.3534097200927027,0.5008820868978229,0.009205005846731,1.0,0.6404540877210279,0.3566637705411786,0.2863826990237318,0.9472663003105324,0.0119117249191058,0.5678207631671082,0.0103015391246565,0.0,0.996616992549419,0.0476766614507232,0.0305798952338571,0.1741240883425625,0.0610292439899824,0.0222838928945261,0.0608763161480569,0.4131885628447755,0.135774323877754,FC(F)(F)c1nc2ccc(-c3ccccc3)cc2[nH]1,1,3.579839909,68.9999999686278
3077,0.4422532270813626,0.7069603768947739,0.0147667214315406,0.2990611332324924,0.3928925176885941,0.0244962839219488,0.0071318159773067,0.0112589689847476,0.34733527930083,0.3932471280956798,0.1050527135947942,1.0,0.4549299252087643,0.3609892766881286,0.1050752565993122,0.9683372249891934,0.0059250464290919,0.5803241953516014,0.013397747885275,0.0280895348853616,0.855653856597606,0.0,0.0112369865879616,0.0285041298671685,,0.0,0.0348385591038947,0.487952986351861,0.0,CCCCCCCCCCCC(=O)O,3,1.30168522,10001.000005504538
3078,0.5732462681840504,0.9354184022868308,0.0103010748431283,0.2577196990605812,0.3533619471592325,0.0,0.0075785906086399,0.0056617920940539,0.3524258177424199,0.2244067050012999,0.0957611104175284,1.0,0.4093104798609871,0.360452666089072,0.0808611969670794,0.9658286363843934,0.0,0.6945072141391326,0.0093460965140712,0.0242314524902392,0.5721448765458079,0.0,0.0057863557260767,,,0.0,0.0174250376421956,0.5357766257633138,0.0990158201097489,CCCC(N)(CCC)CCC,1,3.066397715,135.00000001576973
3079,0.5747140355202289,0.711622385820905,0.005103030542964,0.3574599720017179,0.2987411711330998,0.0,0.0098634606980058,0.0051008047451051,0.3544878623437216,0.2998312139300719,0.0205244918101572,1.0,0.4883884173433666,0.3581689917086475,0.1784464103126765,0.954771714614554,0.0,0.5249937983363813,0.0046299455828738,0.0520192371545402,0.7151793242097721,0.0146520146520146,0.0065377912479055,0.054767175521626,0.0048356959214902,0.0046831970833925,0.0175676929116443,0.5354242147916547,0.1538272256405764,Cc1ccc(C)nc1,2,2.126926507,799.9999992167068
3080,0.5736087906778702,0.9363621538002148,0.0115204180605316,0.26179441177457,0.4230606496895064,0.0118621935246749,0.0660273328330004,0.006034055035829,0.3490866400957028,0.3436547555797708,0.0496900265284907,1.0,0.5708779763167574,0.3574487548924149,0.1798138624447319,0.9509304260272964,0.0,0.5515522172220049,0.0104523984842226,0.0705430019935018,0.8556465148123097,0.0125062767852494,0.0183332988140395,0.0926233294639345,0.0140064392381388,0.0060459814369954,0.2040017845505188,0.4880208209059091,0.0784540261125356,CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1,2,1.964778022,2600.0000001339595
3081,0.5742288462677394,0.755538076949714,0.0209861636216077,0.2743157722455556,0.5442778748708623,0.0362157852837298,0.0112573857817325,0.0554626044522376,0.349142236737426,0.3565474537964245,0.0666872473541497,1.0,0.5366461774477246,0.3572070249595982,0.1767361695372649,0.9498623749032294,0.0060587090966886,0.3835357722269599,0.0190406063109498,0.1096917226253821,0.8556667425158098,0.0432287173116212,0.0332775193592381,0.3191233844563084,0.0631440833157826,0.0323505142534753,0.0348086425185363,0.4880048805019136,0.0890831556135061,CCN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21,2,2.625897634,999.9999992957457
3082,0.5961255526124176,0.7723960946035164,0.0192086145806528,0.330566266150243,0.4995584992652225,0.011719501361781,0.0110737958176408,0.0229975392452314,0.3491037428329692,0.4507293885111963,0.0103079165089854,1.0,0.590444108220099,0.3572521616379828,0.2251611008256468,0.950065021913056,0.0,0.375089647971781,0.0174278479193979,0.0580192208525609,0.8557042666146195,0.0639176346999908,0.0335349413785427,0.1939787958872217,0.0645621164202634,0.0312856337049,0.034807332357545,0.4880080818572877,0.1670477473979269,COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,3,1.507018846,10000.000009588723
3083,0.3447764453650519,0.7069455370200163,0.0,0.2904505096598412,0.204328640270571,0.0,0.0660776957692467,0.0060065829364983,0.3472448454013676,0.2808776557228241,9.134120781371808e-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,1,2.540059521,320.0000002344234
3084,0.4422538317441518,0.7363320925810575,0.0147667214315406,0.276111458515324,0.4369106232782331,0.0244962839219488,0.0112891205407823,0.0112589689847476,0.3473293177344503,0.4033114104222471,0.0751450832838698,1.0,0.481393541769693,0.3569954454883607,0.1693871886014118,0.9488144329093484,0.0117990747112911,0.5806690058504618,0.013397747885275,0.0,0.855655809970916,0.0136396140627531,0.0112418035815692,0.1873763832284407,0.0556857392195269,0.0282603357094624,0.0348385754595632,0.4879529441783249,0.0,CC(C(=O)O)c1ccc(C2CCCCC2)cc1,1,2.9160000000000004,281.89813790657456
3085,0.6024029322610305,0.7304858379793754,0.025835824145371,0.3465691525711702,0.4646017902027534,0.0244962839219488,0.0110562612491244,0.0255077413366145,0.3473222432761886,0.4235136907149339,9.134120781371808e-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)cc1,2,1.855401609,3757.000000143802
3086,0.9965240730857794,0.934979886172084,0.0266949068667234,0.2810192673763665,0.4962367234107423,0.0680309458995039,0.0660274476518705,0.0185624318637806,0.3489164599961302,0.5835669595992514,0.0094795540330008,1.0,0.798177062200431,0.3572629735654116,0.2933561370416885,0.949957573874606,0.0238718472229765,0.4710769753501632,0.0242201109893859,0.024880933399369,0.9966243990159448,0.021916218546247,0.0543229198251871,0.167892461331653,0.0643190882067819,0.012091962873991,0.2040017882737282,0.4131882740871548,0.1046369208754638,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,3,1.679673746,7499.999991471888
3087,0.4411051676766682,0.9382112673241982,0.0219244244739602,0.0156296450055059,0.4633407035108668,0.0682079238759071,0.1438053180263195,0.053159262458997,0.3513118325939315,0.3879844914646388,0.0161339162213957,0.7766966131409152,0.7676013463748896,0.3639522894662788,0.2168282361590934,0.8234491581394706,0.0113026467915718,0.5095273719053871,0.0681668791867961,0.1244145486618046,0.854167830700779,0.0103605389184842,0.0779334134769634,0.0210798956867775,0.0145070877644708,0.0060459814369954,0.174936341966543,0.4881530929880501,0.0,COP(=S)(OC)SC1OCCOC1SP(=S)(OC)OC,1,3.058471577,350.00000034906924
3088,0.4419164767691401,0.7432083933040783,0.0275817019339258,0.2761261365646117,0.5272669237482427,0.0590255832975868,0.0114443767461266,0.0244680465751673,0.348907546461231,0.4554274520260686,0.0569382194592989,1.0,0.5333489931776119,0.3570094333820472,0.2280738153821731,0.948885446797579,0.0058740282821991,0.4198083634430337,0.0250246942404051,0.0842686046560849,0.8560897171630066,0.0542424805902861,0.0312912621126884,0.3665069742298397,0.1548427701073859,0.027755711865225,0.0348356251825884,0.4879716201579432,0.0,Cc1ccc(C2CC(=O)C(C(=O)CCc3ccc4c(c3)OCO4)C(=O)C2)cc1,2,1.975918681,3999.9999966185787
3089,0.4404627008018253,0.9376366425000874,0.00730814149132,0.0192248614582664,0.2946231170265869,0.0223844605761725,0.1429882173148308,0.0139285615317289,0.3503790058383729,0.4015637294211963,0.0103079165089854,0.8916937248535327,0.8096903798144606,0.3637467160090514,0.206806976248115,0.8269047695173283,0.0058010315657621,0.5340608295649043,0.0216806451033566,0.0311036371654511,0.853549680650886,0.0,0.0306308855790856,,,0.0,0.2040209066275515,0.4882567907879255,0.0,CCOP(=S)(Cl)OC,2,2.396918837,700.0000007148951
3090,0.5732447411863608,0.5067453982125402,0.0219640135394603,0.3216517547563427,0.2654883583347613,0.0243535917590549,0.0036904476272864,0.0318770783333222,0.3524258177424204,0.285899043233236,9.134120781371808e-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,2,1.490276664,3399.999996650136
3091,0.4399128649693162,0.7136439754649042,0.00365407074566,0.287452969966836,0.3563337529308295,0.011719501361781,0.0098171199581176,0.0129117818656008,0.3528928011607728,0.285965082137384,0.0492224791221697,1.0,0.4497614344806672,0.3583653024227008,0.137121464666508,0.9554828254845056,0.0,0.5028858015037058,0.0033153140209407,0.0,0.8533583706473435,0.0125062767852494,0.0066783243726702,0.0816947581525491,0.017271424783737,0.0074047847574889,0.0347525687105304,0.4882404390838158,0.0,CC(C)=CC1CC(C)=CCO1,3,1.307458954,7499.9999950626225
3092,0.5771613668450046,0.7725998237366359,0.0287733328054791,0.2802345827149331,0.4488270661590205,0.0,0.0077966702986616,0.0193726594955367,0.348902268963443,0.4714090920072475,0.0498729030598057,1.0,0.6282454092083,0.3598640419996048,0.1715673863004999,0.9633777269831784,0.0,0.4783274721105743,0.0261058529839621,0.0594635723931046,0.8559151671178923,0.0432399079420196,0.0396589962118217,0.0514644727312337,0.0864221695984312,0.014566860494877,0.034815570012718,0.4879707585439734,0.2914840682304531,CCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C)nc21,1,3.451,88.60624246786587
3093,0.573679976778825,0.7458240063054451,0.0371385023456521,0.2855056254407772,0.4446593085578068,0.0479352866455109,0.0109612937362439,0.03880253582016,0.3490043315169149,0.3689587530362766,0.0090982735100735,1.0,0.6282454092083,0.3572235507976466,0.1692296015556788,0.949853764268043,0.0060587090966886,0.3741499564544717,0.0336955155259423,0.0529704682847307,0.8556721784509761,0.011912857576339,0.0364125420453154,0.1286045719123344,0.0562755487149115,0.0052359735152472,0.0348118677179703,0.4879990533927565,0.1273221901094275,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0,3.803262459,39.9999999942646
3094,0.9956567916373829,0.7527206156312803,0.0382628318058552,0.2969578912237759,0.5506097480192043,0.0699582710888287,0.066027591804445,0.0424196177918186,0.3526349416244437,0.4704070245256728,9.134120781371808e-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,2,2.36062465,1999.999999259706
3095,0.5958730290825398,0.7469736900010725,0.0173558463152477,0.3533672249433646,0.3906769063488692,0.0,0.0106890829753535,0.0099495211309335,0.354524149943883,0.3362900339886304,0.0103079165089854,1.0,0.5522321173152182,0.3574505806799092,0.2133521261608064,0.9510913622802682,0.0,0.5014130536062011,0.01574684362709,0.0265388823119662,0.7352289867510781,0.030314649776419,0.0198956818155108,0.0857363792336275,0.0190096627068851,0.020033639209972,0.0187944696588504,0.5276041467114734,0.288076359064459,Cc1cc(N)n(-c2ccccc2)n1,2,1.840655518,2500.0000023065504
3096,0.3448421270941362,0.7099347947204697,0.0,0.2966282074939845,0.204328640270571,0.0,0.0660907857344689,6.257541731269304e-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,2,1.744,2000.8268172092723
3097,0.4403127878327755,0.7268530358616362,0.0135750905599873,0.2651769144567913,0.3803233271596462,0.035158504085343,0.0072469937645816,0.0386101947621772,0.6720082446088824,0.3259978331872261,0.0460610975317551,1.0,0.5339290519817682,0.360788816976221,0.1538127568122012,0.9672836255512088,0.0,0.4977485679181192,0.0123165891417179,0.0258894014028364,0.853704177632163,0.0460991116475014,0.0193888092746097,0.118092352725825,0.0349164124699611,0.0600257324329645,0.0347729127559897,0.4881903436486415,0.0,C1CC(C2CO2)OCC1C1CO1,2,2.009,1667.1703143644388
3098,0.5760212268459755,0.9391374483944214,0.033112294384291,0.2643278355128754,0.5013194281411618,0.0487071835181099,0.0660274719944943,0.0368103445648295,0.3524453586424655,0.4201128162196944,0.0082645062625279,1.0,0.6798510688307388,0.3569616936934929,0.2568974593018164,0.9485906291645232,0.011474890346377,0.3749492593800861,0.0300425638907347,0.0,0.8537559114680328,0.0606954541664106,0.0436770356437484,0.2104168535152949,0.087122096456591,0.0215902594197152,0.2040017878717364,0.488171594846075,0.1052239488179715,COc1ccc(C2(c3ccc(OC)c(Cl)c3)N=C(O)N=C2O)cc1,3,1.664980255,7500.000001046973
3099,0.574045040752581,0.9390970628201668,0.0116946099487321,0.2585135514712656,0.5121544475770518,0.0235816948864559,0.0115812515303244,0.0375768894484511,0.3491233535041662,0.409175797413346,0.0576803150518898,1.0,0.4980604671991513,0.3568994969173049,0.1681618110877639,0.9483384550069668,0.0053748415262029,0.4131650295298613,0.0106104416228156,0.0286317194552897,0.8565254251400977,0.0089724899003046,0.0195912912254811,0.1951840362124287,0.0217606316467063,0.0139625960406593,0.0348393452640324,0.4879540873402896,0.0506574646729126,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,2,2.217983016,2140.0000002763513
3100,0.9974939297638128,0.9582729952913857,0.00365407074566,0.2548634478551956,0.4095746147524189,0.1203430263230246,0.0038019654450213,0.0248997944730417,0.3524197064104295,0.5787416994145633,0.0363461787256772,1.0,0.4516183269953444,0.363900592278505,0.3203698441675265,0.9822382888496344,0.0243876057348999,0.6385862875458881,0.0033153140209407,0.0,0.9975504793716572,0.0,0.0622674063978403,,,0.0,0.0609343264757097,0.4130333329148739,0.0,FC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F,3,1.4048296130000002,10001.00001015456
3101,0.5772490611082153,0.9390977809974944,0.1271165304142995,0.0304705886749133,0.6059271499344032,0.1769889325069192,0.1358129450650401,0.1017407270470452,0.3471735143127011,0.5355737368366683,0.0725125526885229,0.4945760970563472,0.7741896082235655,0.3583379246394556,0.2253728973571568,0.8693230132051225,0.0832242706594608,0.1228267346436385,0.1223792676137281,0.0265388823119662,0.994890750710276,0.1233009221411999,0.1473755712293689,0.2020871418127572,0.1824220939131848,0.0597425787485099,0.1650984478584115,0.487953897879462,0.2007798148794497,NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,2,2.382304516,2750.9999989541393
3102,0.5963556817105438,0.9368628535803708,0.0414497515786139,0.2659817569593679,0.6269229703276712,0.035158504085343,0.0660704331662134,0.0754834988441082,0.3490866936986853,0.453908047915141,0.0661179056041379,1.0,0.6610718102479533,0.3572408145585863,0.2257207559804511,0.9497328133917106,0.0057442031551818,0.3832017250377141,0.0376070832061205,0.2106002941231596,0.8557869229046609,0.1002166953761031,0.0954191629264632,0.4078958855003601,0.0798093533674362,0.0553224406827437,0.2040106011822245,0.4879918045616295,0.2192222693252175,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1,3.343437521,320.0000001370748
3103,0.5737017258900885,0.7521300792668429,0.0224826302975118,0.3220194012368155,0.4156048958562675,0.047020697610018,0.0106996762665335,0.0267041231090102,0.3490400460204461,0.4647368963489879,9.134120781371808e-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)Oc1cccc2c1OCCO2,1,3.220193211,126.00000001455231
3104,0.5769772290738124,0.937949535641606,0.0107009244046794,0.2530284304612119,0.5305049154465145,0.0,0.012564323233169,0.0248638098914518,0.325394849669119,0.3360102184427994,0.0788555612468242,1.0,0.4493620078577787,0.3558860008137135,0.1676987489849623,0.9433951725080432,0.0053748415262029,0.5034202445099581,0.0097088773549325,0.0858951583658691,0.7231031061078962,0.0218107134887634,0.0131182159226245,0.2637416445127958,0.0437712402817806,0.0112819549522427,0.0177829979632588,0.5348755481324723,0.0851469159036549,CC(C)=CCN(CC=C(C)C)CCC(C#N)(c1ccc2ccccc2c1)C(C)C,2,2.686411692,799.9999994159451
3105,0.4394280237231958,0.7461283035217106,0.008008867950672,0.3325889690408154,0.3899922094279663,0.0126340903972739,0.0116808662115197,0.0052246875684245,0.3548298366951569,0.3417393775262579,9.134120781371808e-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-c1ccccc1,2,2.13407761,1250.0000006319046
3106,0.4428580827309192,0.9379696441265972,0.0177200657178487,0.0307404868151292,0.3832072773265654,0.0448711045117825,0.2094113832500205,0.0216708739817276,0.3513464293709955,0.5255926838539242,0.0106506831577035,0.841254323427684,0.8336692496018829,0.364068899067604,0.3296564409873799,0.8698219565640476,0.0148676677054749,0.5518498920537309,0.0196009410750525,0.0622072743309023,0.8550465319734102,0.0,0.0541672461624015,,,0.0,0.5909250748596527,0.48810269768226,0.0,COP(=O)(OC)OC(Br)C(Br)(Br)Br,1,3.406989792,184.0000001215295
3107,0.5742736053274455,0.7462398882320944,0.0096993210475266,0.2837845763655144,0.4685809786740295,0.011719501361781,0.0111088695928475,0.0258805895575799,0.3530544311159515,0.3569104227620041,0.0185727532186544,1.0,0.5353431444996499,0.3572190318223548,0.1944824886895785,0.9499559414534128,0.0,0.3898531919934981,0.0088001293080224,0.1059409365694615,0.8537203645116834,0.0225902622139854,0.020542528673715,0.2232062736876136,0.0759316326244481,0.012091962873991,0.0347526702782419,0.4882402409325118,0.1279130171501573,CN(C)CCC1Oc2ccccc2Nc2ccccc21,2,2.282589748,1399.999998470695
3108,0.5742296000912981,0.7410525260948868,0.0049367564678635,0.2656489158420366,0.4548057253257813,0.011719501361781,0.0660274093158559,0.032559387698256,0.3524237050146155,0.3526883839106167,0.0489479309358998,1.0,0.5275607593116785,0.3571915239567134,0.1484952862220105,0.9496204380001566,0.0,0.3815268141863382,0.0044790862233077,0.0286317194552897,0.8536008417476587,0.01366484520812,0.0190715869075512,0.1592783489854719,0.0654095241471157,0.0052359735152472,0.2040017856861249,0.4882402943702049,0.0658560550056643,CCOc1ccc(C(CN(C)C)C(C)CC)cc1Cl,1,2.798901646,451.0000004706443
3109,0.5732455967572336,0.7125935109843186,0.0103010748431283,0.2874286043387573,0.3563158419422924,0.0,0.0111811757968042,0.006170181927118,0.3529482999276705,0.2851359047131844,0.0389142321660431,1.0,0.4554610625132194,0.3570413391036628,0.1494813004084573,0.9490440684305932,0.0,0.5886989942623087,0.0093460965140712,0.0264315859727644,0.5763158563840876,0.0125062767852494,0.0056411311242738,0.1053592133340531,0.0140064392381388,0.0060459814369954,0.0174248867195429,0.5357766285398525,0.0965307442298094,Cc1ccc(CC(C)N)cc1,1,2.9977852510000003,150.0000000356114
3110,0.4427585404027194,0.9398527694398662,0.0135157069617371,0.0313033850232901,0.2419520091259402,0.0208265225705754,0.1359828655242644,0.0148958639436175,0.3415530782268458,0.3788863290953982,9.134120781371808e-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,2,2.270028777,570.00000027381
3111,0.4413944357690258,0.9361392775221812,0.0067578534808685,0.0242270625076791,0.3513905348154075,0.0118621935246749,0.6409918345273986,0.0136897014212927,0.3490414633855999,0.3072935256201737,0.0771878861765633,1.0,0.4853711892066821,0.3613783136232641,0.1289170927544172,0.4899011976582234,0.0080140093253016,0.5113591517147615,0.0061313553995079,0.0280895348853616,0.8556355856134119,0.0,0.0126983047242497,0.0233287394257254,,0.0,0.1399223576332345,0.488021246648378,0.0,CCCCCC(=O)[Si](C)(C)C,3,1.361334905,7500.000000812967
3112,0.5761319581058066,0.7632743128172266,0.0242245491795166,0.2838127484749445,0.438107845477351,0.0235816948864559,0.008470404902731,0.022430697013424,0.3489016871135199,0.4639174144511225,0.0578631915832049,1.0,0.6222001321103616,0.3593886373850588,0.1844240524139722,0.9604732272975894,0.0059250464290919,0.4146507082612282,0.0219787719329753,0.0816308061766588,0.8565940566383891,0.0276419261339603,0.0324376832141314,0.110531509536629,0.0668855020008918,0.0130761453550481,0.0348440209974202,0.4879125685873843,0.1575299621082279,CCOC(=O)c1cnc2n(c1=O)C(C)CCC2,2,2.032,2194.8781717088227
3113,0.5747184431729322,0.7609064861810847,0.0394386270512084,0.3138525431168298,0.4570229179089452,0.0607120692056787,0.0117020878500945,0.0341723900206512,0.347248795568121,0.4602787065798731,0.0197823962175663,1.0,0.6354133273784294,0.3566187954470677,0.2290491494860704,0.946971760348657,0.0184079887108688,0.4245869671885388,0.0357824033332734,0.0726071999280606,0.8565880179801473,0.0477704748204543,0.0362903616001584,0.161822667676769,0.104054559611827,0.024701211686894,0.0348604778713379,0.4878618213004033,0.0671521847556007,Cc1[nH]c2ccc(O)cc2c1CC(=O)OCC(=O)O,2,1.818306739,3999.999998017994
3114,0.5747815346249763,0.7358514646962445,0.0106059106474791,0.3147782816281977,0.3999613878277164,0.0118621935246749,0.0040874466108711,0.0678394394236606,0.349145265754626,0.3863044567744538,0.0205244918101572,1.0,0.5490303535306458,0.3636201631569179,0.1139854240132436,0.9815405457614148,0.0,0.5043110394801014,0.009622672006609,0.1717903167317382,0.8556645892556614,0.0115556796277628,0.0271260659391188,0.0338304877830428,,0.0108827665865919,0.0348052207354429,0.4880204406396661,0.2857209438554055,CCN(CC)C(=O)N1CCN(C)CC1,2,2.159623854,1380.0000002506133
3115,0.9964016684237562,0.9374783744636884,0.0147667214315406,0.2612482801911376,0.3179238230503187,0.0679456939064463,0.0051692553084631,0.0237413510908479,0.3472625762268641,0.5420919253471393,0.0183118486678937,1.0,0.7545270865128632,0.3625544832400351,0.2635365721666222,0.9755514868310126,0.0181814674379377,0.5968327676709577,0.013397747885275,0.0,0.9961229092016056,0.0,0.0334501950476061,,0.0072535438822354,0.0,0.0608709176125667,0.4131182706105485,0.0,O=C(O)C(F)(F)C(F)F,3,1.231488029,8569.999990909175
3116,0.4422695396471514,0.7265058797275425,0.0104119242265286,0.2899752803111471,0.3657742701286567,0.0235816948864559,0.0067282057101724,0.0127756549743119,0.3490427465940787,0.3920722939433639,0.0686389859456524,1.0,0.4669148854654289,0.3612508045394584,0.1070075998095087,0.969399481895055,0.0,0.4104607124725977,0.0094466694204486,0.0,0.8565193577179283,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392688472204,0.4879543653156318,0.0,CCCCCCOC(=O)C(C)C,3,1.361143348,7500.000004750038
3117,0.5815881300019023,0.7296377387019597,0.0373562422059027,0.3314455043100243,0.4641283090399202,0.035762488610877,0.0107276165562761,0.0162372714673034,0.347297217388239,0.4644799226765439,0.0098403691026644,1.0,0.6871707179548714,0.3574277297144372,0.2576974683090564,0.9510181990294332,0.0109348699261143,0.4347387778712498,0.0338930694491837,0.1565168174898081,0.995201504349594,0.0157544502136308,0.0439828913431955,0.137226675475564,0.0222338363809502,0.011453671630525,0.0349615508123027,0.4852860751666523,0.1889401400417955,O=C(Nc1ccc([N+](=O)[O-])cc1)OCc1cccnc1,0,4.290428956,14.000000006390534
3118,0.5963068017330186,0.7549143453502709,0.0346641857518953,0.3523414098643507,0.4047472522931997,0.023439002723562,0.0076025785444086,0.034232139366893,0.3524456515272257,0.4283700942022662,9.134120781371808e-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)nc2n1,2,2.277602539,1030.0000003131336
3119,0.5956972502688116,0.7523685450047056,0.0359112413151487,0.2962261040103837,0.4270286665124618,0.0,0.0660678392758781,0.0154091670751988,0.3544889582176479,0.3791871777039317,9.134120781371808e-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)n1,2,2.602222821,640.0000003389074
3120,0.4401158147516115,0.936556854760396,0.00730814149132,0.0256551950583255,0.3731523648714655,0.0219008117552745,0.6409743065747631,0.0230910514654237,0.352465869471077,0.3945809598493376,0.0653009157877059,1.0,0.5240272234563631,0.3608117327890054,0.1339690650051593,0.4905682722149583,0.0084974401027339,0.465690874030025,0.0066306280418814,0.0864485916698678,0.8535327683140823,0.0044862449501523,0.0197383390745902,0.0392661070671372,,0.0222143542724669,0.1399236574890542,0.488260885672006,0.0,CO[Si](C)(OC)C1CCCCC1,2,1.704406544,3719.999998860922
3121,0.9965967993557177,0.9361524147486352,0.0113541439854312,0.2286787133413415,0.4386921848738424,0.0434494099844974,0.2091795315376242,0.0101390340728975,0.352995943798975,0.5013683802043494,0.009205005846731,1.0,0.8455822906063832,0.3573496643250397,0.4518217605453694,0.9500739435036888,0.0276566014496491,0.5767233005604865,0.0103015391246565,0.0,0.9966646731565828,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.590896543011694,0.4131277127430606,0.1507269510614239,Fc1c(Cl)c(Br)c2[nH]c(C(F)(F)F)nc2c1Cl,0,4.749998517,6.258000006823164
3122,0.5755036073218645,0.7376082951458454,0.0133098438211365,0.2892808153130149,0.4472295210889982,0.011719501361781,0.0660273619054619,0.0258725069857828,0.3526663993605312,0.3386125270091188,0.038263808228407,1.0,0.5975435249449266,0.3572439045212248,0.1857511911069732,0.9499056285728408,0.0,0.5068051692007207,0.0120759325443149,0.1081397432673269,0.8533599954942991,0.017900188080396,0.0260055219797465,0.1590316419575795,0.0391923478606474,0.0060459814369954,0.2040017853455244,0.4882402853295265,0.1417746564277338,CCOC(C1=NCCCCN1)c1ccc(Cl)cc1,1,2.8579385210000003,369.99999970535816
3123,0.4409341285151407,0.9356486580769956,0.0219244244739602,0.027665179354606,0.441984552349447,0.0680097217182548,0.6409655541019814,0.070597199970755,0.3418486966352793,0.5399179049030078,9.134120781371808e-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,2,1.948492585,3157.0000028598324
3124,0.9956567919908974,0.7622115126869584,0.029470100358281,0.2861869975416071,0.4865675448398312,0.0461635487443613,0.0660692662623639,0.0239842926097164,0.3490853937575368,0.4579534454991596,0.0769038226553214,1.0,0.7139880178074847,0.3586165347565445,0.1958977940168411,0.9565900924920298,0.0183865409772035,0.4117995930780894,0.0267380255383344,0.0,0.9951947926598368,0.0187708746906008,0.0491464124658989,0.0887626947425797,0.1041942393836175,0.0030418257338603,0.2040105810992466,0.4132595150433271,0.1022723172273445,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,3,1.689898176,7499.9999990993465
3125,0.5760826507733758,0.7287955993526595,0.0431006156099685,0.3215165574386062,0.4792429599095454,0.0706023924964739,0.0076140486686175,0.0627259737848579,0.3485111143809173,0.5001317890553212,0.0103079165089854,1.0,0.6708115412983986,0.3601464997172711,0.1812816783755583,0.9645975021967544,0.0117884279237596,0.4008398315724519,0.0391049011332411,0.0576425194774174,0.8567509151275404,0.0103605389184842,0.0577586054722779,0.0824214422089224,0.0349164124699611,0.0036275888621972,0.0348551942491362,0.4878983089573377,0.1732785707679101,CCOC(=O)C(=O)Nc1cc(OCCOCCOC)ncn1,2,2.291854274,1599.9999997841949
3126,0.4432029051018951,0.9391625037892216,0.0317860606900374,0.0289771863019714,0.4726106984397544,0.0785499787354788,0.1358072095447057,0.0288113273122733,0.3513148333396388,0.5263601512000701,0.0087162269743584,0.6500306493388631,0.7201864388331992,0.3572722892058181,0.211351522259494,0.8682734518526846,0.0211058578935543,0.5301867524477917,0.0358865681291643,0.1463873493356261,0.8553946363472273,0.0115556796277628,0.0636331378460335,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040017902321044,0.4879502865857588,0.0,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,2,2.049522068,3199.9999982636837
3127,0.4420422308543723,0.9679467403500636,0.0140659949721886,0.0633676723768648,0.4620162079996424,0.0311120553616738,0.1356943632055864,0.031909862773936,0.3490869050849658,0.3845554174994239,0.0208701100938252,1.0,0.8073079210814509,0.3588731265278979,0.3932190967537105,0.8497756269417359,0.03700242687924,0.5710697726844756,0.0196620031967816,0.0517788028056728,0.8546317923356119,0.1858567502847691,0.0614205548732743,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040473526421709,0.488126058669885,0.0,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1,3.669999389,86.99999991033496
3128,0.5742293906820841,0.747496597226986,0.0012826857222035,0.2654484422713642,0.4351409102296181,0.0,0.0660692298112093,0.0258805895575799,0.3524245143269713,0.3217945135428259,0.038731355634728,1.0,0.5320154776432555,0.3571992028900002,0.1742746134822728,0.9495508056242188,0.0,0.5315198672178854,0.001163772202367,0.0984667222057692,0.7117734621216606,0.0154168328399009,0.0183736957071032,0.1467754265240016,0.0701041921780055,0.0052359735152472,0.204010575677117,0.5355400358873025,0.0735696812404109,CCC(C)C(CN(C)C)c1ccc(Cl)cc1Cl,2,2.684539823,567.0000001721125
3129,0.4407706892149969,0.7403059533320674,0.0153170094419921,0.3030872995130342,0.4147529668943372,0.0360730931208359,0.0109705664401769,0.0187703694656722,0.3527088344642979,0.4551109446606848,0.0379892600421372,1.0,0.5255141591653913,0.3572247829493891,0.1748604215900388,0.9498737571613536,0.0,0.419839169132939,0.0138970205276485,0.0289035036829259,0.854164297825427,0.0272792281255062,0.0192069190987069,0.123209358662342,0.0239506741958061,0.0126407582727362,0.034787733890516,0.488167860546539,0.0,OCCCCCc1ccc2c(c1)OCO2,2,2.017569612,2000.0000013969704
3130,0.4434217184726956,0.7578039384126475,0.0379936261604544,0.3287732367325356,0.4355626801502382,0.0826072781840428,0.008647608788161,0.0241997010826053,0.3488290968345469,0.5300925768232102,0.0394734512273189,1.0,0.610386267080494,0.3592992777229392,0.2332846522210754,0.9597162328736598,0.0351331138751039,0.4551498191522083,0.0344713636608537,0.0561790697707233,0.8578156726938208,0.035536121523511,0.0432081210582654,0.0460968860378987,0.0962106536458378,0.0090689721554932,0.0348963964920476,0.4878196065050046,0.0,CCC(=O)OC1=C(OC(=O)CC)C(=O)OC1=O,3,1.509082391,7500.000004284044
3131,0.442271304994922,0.9349757522103612,0.0104119242265286,0.2704759306881404,0.3155797524488201,0.0235816948864559,0.0660243528197295,0.0177028828273695,0.3490015071764146,0.4146307876213044,0.0390059038209979,1.0,0.6015734704560353,0.3610914684276485,0.1543177137074371,0.9687225308863012,0.0055595223406923,0.4128264005122849,0.0094466694204486,0.0,0.8566078842988338,0.0,0.0176441284245244,0.0129087470659252,,0.0,0.2040017809567827,0.4879544407707918,0.0,CC(C)(C)OC(=O)CCl,1,2.576866495,398.99999976671836
3132,0.4423052382756538,0.7078159425287927,0.0104119242265286,0.3006411556724005,0.3797070212097563,0.0235816948864559,0.0084807906377806,0.013284044807376,0.3417711136985646,0.3896024312037632,0.0664126991678798,1.0,0.4720202803063509,0.3595032454700345,0.1209957500234507,0.9610843204520276,0.0,0.4054727706297137,0.0094466694204486,0.0280895348853616,0.8565145080808857,0.0,0.0118528150087164,0.0274336764861999,,0.0,0.0348406079374997,0.4879504915646101,0.0,C=CCCCCCCCC(=O)OC,2,1.825985256,2751.0000030073525
3133,0.5737758294345741,0.9425964171825214,0.1461786654526019,0.0307642061966817,0.6142996655181389,0.2113484438318373,0.1360208492513364,0.1600021835492972,0.3449568045162345,0.4671193619817353,0.102453453038611,1.0,0.7096842431062819,0.3574462517418037,0.2009389108143026,0.8450052531909532,0.1021040515795186,0.528058293710113,0.1416569386325675,0.0497618667987381,0.8556613774629519,0.0176865462444915,0.1381823671096791,0.3062338102055102,0.2091528672476638,0.012091962873991,0.174569770092032,0.487823683709362,0.0545123148192618,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)cc1,2,2.3901983,3000.000002269627
3134,0.4422708192953211,0.7121898505676482,0.0104119242265286,0.3310611934995783,0.371413791999727,0.0235816948864559,0.0111417254865958,0.0060968568336358,0.3473416117028758,0.3922919908852234,0.0302735197050079,1.0,0.5163339811206057,0.3570642996217658,0.1900615128184775,0.949151306945764,0.0,0.4152675832511741,0.0094466694204486,0.0302896683678868,0.8565176594687034,0.0125062767852494,0.012122800619274,0.0939775285529416,0.011514283189158,0.0060459814369954,0.0348392868599108,0.4879543496319792,0.0,CC(=O)OCc1ccc(C)cc1,3,1.340322469,7499.999998431811
3135,0.5747446804714202,0.7471908951433774,0.0202775193491557,0.1126681705511699,0.4478925018338806,0.0235816948864559,0.1358735299155892,0.0253838585132951,0.3490326894698724,0.386093030912169,0.0103079165089854,1.0,0.6647903865826018,0.3572572901226465,0.2312284581117549,0.8450404129584025,0.0,0.375096239725515,0.0285411540741006,0.0551706017672559,0.8556609360706114,0.0372422768660001,0.0318140134221881,0.1086790814303701,0.0812578129010178,0.0358496651746949,0.1745125514405027,0.4880091072719468,0.1350605913337076,CNC(=O)c1sc(-c2ccc(OC)cc2)nc1C,3,1.515764594,8000.000005837742
3136,0.582371410806944,0.936186888334931,0.0730774560066509,0.2654181802157453,0.5313204279602552,0.0487231748976842,0.0112496774345889,0.0199701813684584,0.3468503790540606,0.4913483581575801,0.038731355634728,1.0,0.7262445394964997,0.3570764441089335,0.2489430934273281,0.9493277433262882,0.0475029427065383,0.5239546657642042,0.0663026885293007,0.0530777646239325,0.9956727085453522,0.0226717767312494,0.079427007204151,0.161053293552056,0.1048211832590887,0.0097704595929938,0.0350160082114412,0.4852275336741076,0.2198032340586991,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,5.306771253,1.9999999988940922
3137,0.439582343855907,0.5427379193456099,0.016017735901344,0.3453021145255682,0.2363822512865371,0.0252681807945478,0.0116516664206357,0.0237443960008886,0.3524087962907183,0.3257099638902886,9.134120781371808e-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,1,2.841531023,123.99999990167329
3138,0.5763827662681511,0.7665042793308633,0.0206575743779568,0.2837005528808332,0.4664795973072042,0.0348811838232726,0.0084797103133757,0.0173924676856315,0.3489020034368463,0.5149061744923217,0.0768121510003667,1.0,0.5793513959919244,0.3593871345659797,0.1580642889708854,0.960471010442284,0.0059250464290919,0.4153255236868592,0.0187424794813311,0.0280895348853616,0.8565940956856156,0.0282886979555156,0.0329782614581341,0.1295573010808634,0.0668855020008918,0.0134469590584442,0.0348440404700931,0.4879125600853916,0.1368966103720404,CCCCOC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2,2,2.310395707,1367.0000014405255
3139,0.5742327260059155,0.7278985006109253,0.0481165502088323,0.3045885354682543,0.4757072134721875,0.0742607486384455,0.0065057182084676,0.0957396520840369,0.348888812847397,0.337147234341784,0.0379892600421372,1.0,0.5983510284065835,0.3614100453957602,0.1277823557425192,0.9703075877345744,0.0,0.5008519816929646,0.0436558251468184,0.1707059475918821,0.8558290163289277,0.0,0.0488489993750664,0.0901615114071408,0.0029014175528941,0.0,0.0348262455004342,0.4879708767778249,0.1225583469432296,O=C(CCCCC(=O)N(CCO)CCO)N(CCO)CCO,3,1.709724031,6251.000006218462
3140,0.5761634382507952,0.7513259839767571,0.0493992359310358,0.2310189607899495,0.4668196658959456,0.0496217725536028,0.2091795054175307,0.0503939769732726,0.3489024408604042,0.4591355105285248,0.0363019469481683,1.0,0.7415280487696122,0.3586002099678484,0.2322937065712284,0.9563309010422224,0.0420813536721971,0.5035562198935349,0.0448195973491855,0.0271096853185327,0.8559004873073335,0.0535177965019536,0.05588771739603,0.1090946378393686,0.1135860380075992,0.0237397774940738,0.590896543209352,0.4879707559041495,0.1325159670858054,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br,3,1.639905889,7999.999997709276
3141,0.4400401760109615,0.7051280754096201,0.00365407074566,0.2816324508525877,0.2754659032859279,0.011719501361781,0.00712257626707,0.0134201716986649,0.3527276283994804,0.2436543483851159,0.046996192344397,1.0,0.4549299252087643,0.3620454551592855,0.1050752565993125,0.9734120661157812,0.0,0.4889998204000019,0.0033153140209407,0.0311036371654511,0.8533460120069393,0.0089724899003046,0.0062139119309204,0.0365114503477506,,0.0128254634190825,0.034757104589704,0.4882213699488453,0.0,COC1CCCC1,2,1.959305967,1099.9999992241694
3142,0.5740459365277049,0.7286343345714575,0.0049367564678635,0.3174372353756649,0.3754419151059954,0.011719501361781,0.0106807347602739,0.0266521643844036,0.6192056285812871,0.3035088307332372,9.134120781371808e-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)cc1,2,2.244290425,929.9999999271447
3143,0.574714428454788,0.7299663980441046,0.0209901225281577,0.057668158084152,0.3718093961342937,0.0231261795983608,0.1357078344608335,0.0276886444176552,0.3491376037340739,0.427464084252134,9.134120781371808e-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)c1ccccn1,3,1.446760022,6550.000000206664
3144,0.4422528555195202,0.9365780890228348,0.0147667214315406,0.2578611823041761,0.340581398112223,0.0244962839219488,0.0081484354713914,0.0112589689847476,0.3473508059225596,0.3980777855810093,0.0576803150518898,1.0,0.499055807033069,0.3599021891904339,0.1308306214778949,0.9629269679088852,0.0112998879552949,0.5804312625535025,0.013397747885275,0.0,0.8556583680074901,0.0122566491390155,0.0112604672274099,0.0238880993846071,,0.0192381951286237,0.0348385428116014,0.4879530406521536,0.0,CC1(C(=O)O)CCCCC1,2,2.277832225,749.9999995484584
3145,0.574185642698567,0.9368587742508586,0.0446287535382727,0.115954865048247,0.4929782607100392,0.0482206709712987,0.1356454388969231,0.0562006649822686,0.3472123199622008,0.4274127452269302,0.1088348362821524,1.0,0.666558051745681,0.3604045297520918,0.1776299404369565,0.8493478702257128,0.0281288182566415,0.5215811291144816,0.0495788509545446,0.0207670701090875,0.8560067389689436,0.1417281524189275,0.0499836726419725,0.0699177428795546,0.0911474096230867,0.1550098005415464,0.1745017003781219,0.4879009149534791,0.1640181214260662,CC1(C)SC2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,3,1.833,5015.399057547784
3146,0.5735988295998584,0.7452035558200235,0.0127714325303351,0.2848019523508965,0.3993603172484958,0.0126340903972739,0.0660273085321225,0.0179482904210992,0.352877323791524,0.3213442871207162,0.0384466847597222,1.0,0.5865110826162571,0.3572448772664304,0.1753582162605495,0.9498814876955718,0.0060587090966886,0.6153968625490284,0.0115874355704818,0.1013748549313168,0.7113069004222342,0.0115556796277628,0.018175876585405,0.1004966877101135,0.0391923478606474,0.0060459814369954,0.2040017837915271,0.4883122006338789,0.0866016489342505,CC(C)NCC(O)c1ccccc1Cl,1,2.681460769,444.99999997775683
3147,0.4400436976636341,0.7106917337773564,0.00365407074566,0.3622777696848103,0.2985561108916494,0.011719501361781,0.0106741706944298,0.0072497633910528,0.3527269728762421,0.329621618383037,9.134120781371808e-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,COc1ccccc1,2,1.465784641,3700.0000014705697
3148,0.4402219593481795,0.9361491807009912,0.00730814149132,0.2369059595811466,0.4750114299979321,0.023439002723562,0.0665460569663568,0.0182707692066607,0.352438447334563,0.3497297498089117,0.0144199413340634,1.0,0.6143895211055109,0.35697578060373,0.2643967609863215,0.9486788599782644,0.0037644165305748,0.3745163181703165,0.0066306280418814,0.0,0.8537529471457166,0.0188198835219952,0.029495053798663,0.2016879282172615,0.0484772516451202,0.012091962873991,0.204028189450666,0.4881715948536009,0.0,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,2,1.912299963,4230.000001939147
3149,0.995656148505384,0.7130779510718718,0.0,0.1184420926977223,0.4252229987745918,0.0108623524961243,0.1356454282851871,6.257541731269304e-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)cc1,2,1.925554445,2999.999998453356
3150,0.5815749916611639,0.7430873693311746,0.0170787228567469,0.329734891979701,0.3902961695763217,0.012180793724421,0.0123715968888707,0.0050394769050991,0.3473818225320235,0.4244863447657828,9.134120781371808e-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-])c1ccc2ccccc2c1,2,1.595022488,4400.000003680089
3151,0.5818330782838197,0.9362183319911572,0.0341574457134939,0.2649937948115943,0.4560307913357354,0.0243615874488421,0.0117529463268024,0.0100163783928855,0.3468509313177099,0.4666073236355566,0.0693810815382433,1.0,0.6275514677538658,0.3565466956367191,0.18002384359119,0.9466890789718082,0.0151484567601174,0.5245531477148764,0.030990822722293,0.0723667655791933,0.9953574510985214,0.0151557201086829,0.0361170767885678,,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,3,1.6472150230000002,6000.000006736092
3152,0.4422967051232689,0.7069590525133349,0.0140659949721886,0.3109094423038622,0.3491861812274848,0.0353011962482369,0.0059216573871216,0.0261332512556642,0.3473364347149673,0.3920032864292164,0.0394734512273189,1.0,0.5141946570716189,0.3619094690080795,0.1165261793264015,0.972820111098517,0.0,0.4128812956398231,0.0127619834413893,0.0591931720508128,0.8565323286459433,0.0,0.0186141006823111,0.0154803218788839,,0.0,0.0348413446221002,0.487939320172932,0.0,CCCCOCCOC(C)=O,2,1.7733339890000002,2699.9999970970575
3153,0.4422532922002187,0.7134962862119335,0.0147667214315406,0.2849747344761785,0.3996142506384408,0.0244962839219488,0.0111874059770095,0.0112589689847476,0.3473061137521291,0.4011662337470136,0.0394734512273189,1.0,0.4960293228111505,0.3570547738317475,0.1710030954837681,0.9491055808438112,0.0059250464290919,0.580742523929626,0.013397747885275,0.0,0.8556540825687672,0.0103605389184842,0.0112923875160887,0.1399724365543528,0.024323623532864,0.0060459814369954,0.0348385601982857,0.487952988267735,0.0,CC(C)Cc1ccc(CC(=O)O)cc1,2,1.922156584,2300.000000804683
3154,0.1378637919170808,0.7285524233596581,0.0,0.2879683441884862,0.339655642293069,0.0,0.0106234627574932,6.257541731269304e-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)CC1,2,1.908988978,1679.999999029402
3155,0.575259383575754,0.7566708955147545,0.0224667946713117,0.1157415605174976,0.5399521397281325,0.0237243870493498,0.1357582047699619,0.0660291497428077,0.3489248901126848,0.3725896963368182,0.0569382194592989,1.0,0.6050785081979349,0.3569410897092412,0.1912721776860599,0.8479432459664761,0.0,0.4939012055894308,0.0305274689750543,0.1667220198191919,0.8558467213027655,0.1002671889322601,0.0479468490695928,0.268285101221991,0.0662542441886836,0.0827683691045204,0.1745136363881086,0.4879716182367954,0.1830804338613048,O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,2,2.6904873460000003,869.9999994917285
3156,0.5765167360059757,0.7620702794036023,0.025127179872919,0.2809530881013491,0.4680191256492825,0.0118621935246749,0.0098909087141774,0.0216284872176407,0.3489019190164555,0.4466496367585305,0.057121095990614,1.0,0.6098498837153592,0.3581534822858125,0.2078856590934928,0.9547407179023804,0.0,0.4743488529138063,0.0227977227420484,0.0806509566098299,0.8558589780140282,0.0334559270315268,0.0328515014539239,0.1753643042351487,0.0729140408028952,0.0235327017382826,0.0348151357322038,0.4879704980336575,0.1973201746029058,Cc1ccn2c(=O)c(C(=O)NC3CCCC3)cnc2c1,1,3.0355418,249.99999983936425
3157,0.9959616427285184,0.9412087003457604,0.0389873117045072,0.0315899014186831,0.4997904446937382,0.0651330814207295,0.1359124984648401,0.0355543764365394,0.3468365611520272,0.4798264486925558,0.0077001108769722,1.0,0.8750938702965644,0.3574336739318289,0.3013853282006509,0.8464662932972328,0.0436399721796695,0.4083996171717038,0.0383829313410319,0.0,0.9955044123658184,0.0658360407625943,0.0777424544237425,0.0909320492538785,0.08914589208676,0.019205215546112,0.1745499611058704,0.4132078626367935,0.271811153753009,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,3,1.680382658,7499.999993903685
3158,0.9965968287612604,0.9361524147486334,0.0113541439854312,0.2758463940327192,0.4386921848738423,0.0434494099844974,0.0661330122378314,0.0101390340728975,0.3529959437989744,0.5016009332311169,0.009205005846731,1.0,0.7859416198997943,0.3573476303049532,0.4411038684728064,0.9502974591722496,0.0336228032899575,0.5763567592684952,0.0103015391246565,0.0,0.9966646884028896,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.2040194049657946,0.4131277123020982,0.1507269510614239,Fc1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12,0,5.55837111,0.8499999993199255
3159,0.575058342802137,0.7078140150284686,0.0195292860112037,0.3052053694285518,0.3133655797735309,0.0247454898138484,0.006533830731185,0.0112979892194143,0.3490255823116599,0.3501200372265797,0.0482058353433089,1.0,0.5755260367951167,0.3613709708530065,0.1126143759605741,0.970169258586272,0.0,0.559275894502332,0.0177187909699897,0.0280895348853616,0.8556416335569335,0.0,0.0174681055357796,0.0233287394257254,,0.0,0.034808276545204,0.4876901640080094,0.1278049613351207,CCCCCC(=O)NO,2,1.612701095,3199.999996687745
3160,0.4425700533879551,0.7727372715479218,0.0295334428630812,0.2862610462264022,0.4253054020759138,0.0489925678438977,0.0661677097715187,0.0224553625521826,0.3468507355439631,0.4458761404895834,9.134120781371808e-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,2,2.005626594,2999.9999990744573
3161,0.9965234374954977,0.9361816475331396,0.026924523446624,0.2750082304694983,0.465375768310784,0.044449251013048,0.0109620516599868,0.0110722843636215,0.3491021213283984,0.4684892757435767,0.009205005846731,1.0,0.7322391148255104,0.357223517012432,0.2643728470513529,0.9500196569709884,0.0175160882192648,0.5391478262679805,0.0244284405811677,0.0791003040364345,0.9966174417867218,0.0183824316613022,0.0420711282165188,0.1476040293615154,0.0586042165137669,0.0106436637087767,0.0608763267222382,0.41318841668994,0.1814772011914424,Nc1ccc(C(F)(F)F)c(NC(=O)c2cccnc2)c1,2,2.54598247,799.9999992769417
3162,0.5741725491865031,0.7051363929333019,0.0163463251449949,0.3150140923798173,0.3198848875664945,0.0,0.00382949693549,0.0447117989200599,0.3527104769359503,0.2330930958084645,9.134120781371808e-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,NCCN1CCNCC1,2,1.78087227,2139.999997828281
3163,0.6089652219181245,0.7641322642261026,0.0516241414121419,0.3098351921336215,0.5465542996380074,0.0,0.0114636605235149,0.0457446210819012,0.3490855109169074,0.4344807358135744,0.038731355634728,1.0,0.6290585578685262,0.3569145294030645,0.2504908445114692,0.948469986091471,0.0,0.4986950580346525,0.0468382392557604,0.1282154666922174,0.855689828395903,0.0586886574306397,0.0673512673401503,0.3153288700498141,0.135836931736086,0.0218348331133081,0.0348054646053016,0.4880195324425916,0.3727712264196477,CCCc1c(Cc2ccc(-c3ncccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.139296489,300.00000030008874
3164,0.5735990112443663,0.7033606471863579,0.004762564579663,0.2943801079949154,0.4742899890699754,0.0,0.0074540454119779,0.0127861782699873,0.3524240717204639,0.209634831786951,0.191248003095928,1.0,0.3900079692387098,0.3609001024867896,0.0877115188009475,0.9679172142682492,0.0,0.6512740584367855,0.0043210430847147,0.0264315859727644,0.5704763955730867,0.0,0.0064453257897394,0.0257957551963231,,0.0,0.0174592857628998,0.5356919102718563,0.0551460408897349,CCCCCCCCCCCCCCCCCCNC(C)C,2,2.389790941,1269.9999986048344
3165,0.4427423672573995,0.7387687451266766,0.0404956551000613,0.2598965751889039,0.620432265447932,0.0841510719292407,0.0093462971393696,0.0604945920639832,0.3488705413385398,0.403337403342207,0.3218376528594613,1.0,0.4668452942704938,0.3591371986824965,0.1208979379315819,0.9592939945682064,0.0301598828158465,0.4141503841566648,0.0367414378333722,0.0561790697707233,0.8568880547360718,0.0251343803171769,0.0435912663543957,0.2687524475396484,0.0813009894371691,0.0177966784073887,0.0348682805906705,0.4878631498419702,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OCC(O)C1O,3,1.840729287,10000.999996706612
3166,0.4399754889874843,0.7161038182558882,0.011662938696332,0.3535838016254017,0.402108096538469,0.0243535917590549,0.0109017393011027,0.0052246875684245,0.3548201656354139,0.3669165567266226,9.134120781371808e-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)c1,2,2.186858857,1210.9999998940602
3167,0.5736106776364764,0.7396068341176145,0.0151744888061917,0.2928123887713979,0.3864366309841879,0.0235816948864559,0.0660854166187687,0.0134093286254647,0.3490208285643581,0.4633346556039492,9.134120781371808e-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)c1,2,2.063549124,1901.0000000341324
3168,0.6089581219684723,0.7638697380136471,0.0335121439458421,0.3077887642645981,0.5574612119352308,0.0,0.0119850131157674,0.0356681624263163,0.3524256205277707,0.3679023306326027,0.0678968903530615,1.0,0.5466505399664147,0.3565296844423899,0.2212415171839036,0.9465532987917116,0.0,0.4747929604816536,0.030405344731596,0.1287862696987839,0.7360455845333345,0.0575206656761191,0.0479440190992978,0.4148704128957711,0.135836931736086,0.0241183180860422,0.0195481992667955,0.5229658383791039,0.2734718589272955,CCCc1nc2ccnn2c(CCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.163907426,300.00000001124806
3169,0.574697926494846,0.938876730757166,0.0277519349155763,0.262411254281589,0.4480249354881455,0.0126340903972739,0.0115627531404235,0.0111866301082865,0.3473292426281073,0.3520691961049311,0.0182982050323845,1.0,0.5543853131158842,0.356880297966346,0.2120789114915749,0.9482793485374964,0.0053748415262029,0.6005524669223178,0.0251791454894847,0.024880933399369,0.712246234319863,0.0154752559391633,0.0171751288690623,0.1621233194462439,0.0299713482818298,0.0130272794573251,0.0347355274071831,0.4883116527216908,0.1203725684123086,CC(C(=N)O)(c1ccccc1)c1ccc(N)cc1,2,2.176644632,1599.9999993364418
3170,0.5749856032520972,0.7457373436023247,0.010206061085928,0.293986064150167,0.3762123301193594,0.0,0.0660835523202879,0.0101390340728975,0.3543469693451672,0.3794492709869173,9.134120781371808e-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,1,3.008905752,194.99999984204334
3171,0.1341083466522419,0.5284397398141959,0.0,0.3361087812738627,0.364918723312859,0.0,0.0097202677201982,6.257541731269304e-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,3,1.335193031,7499.999994651162
3172,0.4425648627477794,0.7078193647098365,0.0295334428630812,0.377629431999363,0.2919750110318114,0.0489925678438977,0.0085786305674551,0.0224553625521826,0.3468175166469633,0.4360094360949921,9.134120781371808e-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,2,2.215,707.5016673646093
3173,0.5787915197529163,0.9414230660719912,0.1022427205605811,0.0320192726506615,0.649050711230578,0.0641810172885227,0.1359586026387124,0.0697474076352788,0.3449566427629493,0.4602639432330733,0.034971913519203,1.0,0.7090691237656856,0.3568426020069348,0.2455434437515746,0.8461013239669074,0.0298045866342459,0.5632548156468504,0.0987841453996874,0.1567871725080558,0.8553517406170931,0.0609673998563579,0.130310818354645,0.4771868855248343,0.1972724565194569,0.0293014642453304,0.1745611068333648,0.4878236837962093,0.2764561612843331,CCNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,3,2.026340384,7499.999991511801
3174,0.4395938269641744,0.7399255165477376,0.016017735901344,0.3013150638155403,0.4109958038183787,0.0252681807945478,0.0109789179324585,0.0103867997195363,0.3526355144968037,0.3635149170486199,0.0671547947604707,1.0,0.4785373728872386,0.3572182003893048,0.1465740818432301,0.9498221346873708,0.0,0.6215180328339639,0.0145327849715342,0.0265388823119662,0.7123964146965387,0.0161929921688284,0.0117157485801902,0.1147965251736925,0.0239506741958061,0.0052359735152472,0.0347446831425007,0.4882608159780638,0.0,CCCCCCCc1ccc(O)cc1O,2,2.204748003,1299.9999987517956
3175,0.5760757399150076,0.937799156293879,0.0858647241631861,0.248555153823346,0.6531717424043629,0.1807573636589734,0.0087152174752928,0.1766560645373248,0.3489997070341449,0.4223141341846366,0.2644832032253054,1.0,0.5576257141158161,0.3599209615466222,0.1308476715162184,0.9631404020400716,0.1009974700791426,0.4161318596396854,0.0779044916578365,0.1943965993975377,0.8568041146572813,0.0347119811141444,0.1078124795366776,0.2287070711573507,0.4099544086328304,0.0130272794573251,0.0349103142066767,0.4876986480878156,0.0435494083012206,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,2,3.003677459,830.0000001046578
3176,0.575842559464548,0.9349743798823728,0.0315683208297868,0.119061778987857,0.4732364696197055,0.0360730931208359,0.1356417313102326,0.0657209882837821,0.3532107471325988,0.4206423206258197,0.047921164468303,1.0,0.6601544533290404,0.3610529760815333,0.1540815585011155,0.851207294297926,0.0060587090966886,0.4061551559923387,0.0387852229665415,0.1101266108561084,0.8536709181904929,0.0230495558237507,0.0534009990643057,0.0730996365311597,0.0190096627068851,0.0213366812867356,0.1745147106695956,0.4881903482404359,0.24568956331516,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,2,2.488280419,1028.0000002675736
3177,0.57424774284323,0.7422345748385191,0.0142283101407391,0.2694372948579397,0.5190364657920208,0.0243535917590549,0.0112193403123138,0.0610603666221217,0.352588628946172,0.3327913512201465,0.047921164468303,1.0,0.5220032273240748,0.3572169577633797,0.1656903292028826,0.9498621708724344,0.0,0.3815269316756366,0.0129092509114419,0.1431585972764485,0.853601679965801,0.0270964880054891,0.0274833187393871,0.2274691241796433,0.0358835570726473,0.023910046043917,0.0347568468614705,0.4882141771784284,0.1038230844591929,CCC(O)C(c1ccccc1)N1CCN(CCOc2ccccc2C)CC1,2,2.721364201,699.9999999317225
3178,0.4395880271886454,0.9349753220672652,0.016017735901344,0.2646818042560668,0.2941765895923176,0.0252681807945478,0.007148419022432,0.0222192265016964,0.3524368514548647,0.2637097522630188,0.0574873158318387,1.0,0.4834678753255075,0.3607831886824809,0.0910319000786499,0.96719696793747,0.011618231437381,0.6746203093394747,0.0145327849715342,0.0280895348853616,0.7121903103412816,0.0,0.0111092171495135,0.0129087470659252,,0.0,0.0347445875982662,0.4882608297412025,0.0,CC(O)CC(C)(C)O,2,1.4128031909999998,4567.999997192618
3179,0.5742308536387448,0.727958413689237,0.0012826857222035,0.3585988638120983,0.3203385613453064,0.0,0.0106773894252621,0.0143113477691795,0.3530655754008465,0.3002945074117866,9.134120781371808e-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)c1ccccc1,2,2.105261183,950.9999994035608
3180,0.4422717258081377,0.7118342831792551,0.0104119242265286,0.2874113801522538,0.3854135866480576,0.0235816948864559,0.0109482348418507,0.0122672651412479,0.3473444092137137,0.3917509751044593,0.0390059038209979,1.0,0.5055086404785324,0.3572461061875004,0.1794735031880835,0.9500437420666428,0.0,0.4116287453128758,0.0094466694204486,0.0583792032532485,0.8565464516159935,0.0063445084526332,0.0120359170228889,0.0812606285304371,0.017271424783737,0.0069812980203296,0.0348393050258688,0.4879543481990123,0.0,CC(=O)OC(C)Cc1ccccc1,3,1.37592198,7500.000007009613
3181,0.5759318922870558,0.9378244421431,0.0459708228587264,0.2504540622861623,0.5121754600376421,0.0839271056995019,0.0096658388396242,0.0716818992485025,0.3488903297384608,0.4360696043964097,0.0656604808865529,1.0,0.5997076049234406,0.3585627433098888,0.1774111040558774,0.9563960936245478,0.0465091815972563,0.2235119342101081,0.041709021030513,0.1027408933430987,0.9951920753414938,0.0744129104564117,0.050428893723641,0.2198382461365578,0.1040940492167672,0.0665450174858056,0.0348683614617141,0.4876793897553885,0.0560949751569468,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23,0,3.88389555,48.0000000483075
3182,0.4423114410674844,0.937856536871695,0.0220748629228607,0.0157236838773956,0.3523074010284736,0.0468807444981213,0.1437060420159959,0.0314488185820823,0.347286540469241,0.4116870439918244,9.134120781371808e-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,2,1.936955854,2500.000001956297
3183,0.3448377506612325,0.5144258157396895,0.0,0.3021630606815653,0.1572283478293697,0.0,0.066089966892334,6.257541731269304e-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,2,1.894853978,1234.9999987395904
3184,0.5750536723200848,0.9412224896604204,0.0103327460955284,0.0285576700229503,0.4105700928849626,0.0112944136475237,0.1357414804560694,0.0523971455498465,0.351695341552909,0.3808466137919499,0.0574868490532442,0.8961583256864544,0.6290591925646464,0.3625012151447242,0.1436971250198428,0.870169473964619,0.0075377655132853,0.5365997402753877,0.0128984752429015,0.1651899162841626,0.8536881093858182,0.2401017170452898,0.0340490441868659,0.0461055570120924,0.0108803158233531,0.4824974538825149,0.1650801435039072,0.4881797331951385,0.2784154396737545,CC1CN1P(=O)(N1CC1C)N1CC1C,1,3.199378022,135.99999993614006
3185,0.1298922262311284,0.9378337092287332,0.0,0.0803767384551937,0.5427897800579892,0.0,0.1413630234273585,0.0202741310183455,0.3524195928034357,0.2542002335620359,0.1925607657337515,1.0,0.4993991092077653,0.3598864812068819,0.1530105951111104,0.8261858408698793,0.0,0.6744447654362365,0.0726998437528061,0.0874685474014006,0.5723575500927612,0.0,0.052875570110453,,,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,2,2.213442244,3640.9999966790324
3186,0.9956565492723148,0.7726654219685928,0.0321859102515885,0.2289900452111049,0.5142369057562418,0.0353586364180732,0.2091795837553806,0.0204925944073868,0.347187623295712,0.4584342639990584,0.0194060536876056,1.0,0.7921002676426613,0.3568723440939934,0.3151832352632016,0.9482035889451184,0.0293609724982174,0.474481907862181,0.0292020617445807,0.0658786108936332,0.9951936450536404,0.044803052487569,0.0557627002717637,0.2676930781501038,0.1392998047737882,0.0131926386771424,0.5908965440956448,0.4132594826654489,0.1075929926358865,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,2,2.016679471,4250.000001542298
3187,0.5912023476274089,0.7270460778999811,0.0415130940834141,0.3802508288404814,0.3346336520253554,0.0237243870493498,0.000547599119083,0.0244439232048826,0.3417918369292166,0.4257551149913851,9.134120781371808e-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,1,2.511455537,450.0000003057387
3188,0.5736087522135398,0.9378571145795032,0.0224826302975118,0.0157235782270644,0.3951354266635917,0.0459661554626285,0.1437061029586573,0.0402151745656687,0.3490861235061338,0.3783507615760155,9.134120781371808e-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,2,2.635632842,600.0000005465488
3189,0.5742213706812838,0.7279675636546487,0.002565371444407,0.0951778117567613,0.4191781412443091,0.0,0.1390933511756876,0.0451681782258845,0.3488850522256192,0.3043337075153035,0.0409576424125007,1.0,0.6111465337168585,0.3636214090344246,0.180897017840922,0.8341032487041048,0.0,0.489594340978735,0.043555252240441,0.1145268778211588,0.712997984542022,0.0,0.0387092756339439,0.0326568339738715,0.0048356959214902,0.0,0.1753685912259276,0.5355376703903794,0.1637724966935933,CCN(CC)C(=S)SSC(=S)N(CC)CC,2,1.854995627,4140.9999984449605
3190,0.4414729216673667,0.7403031232034318,0.0140659949721886,0.3382247490976369,0.3612066877861666,0.0353011962482369,0.0109209534332279,0.013284044807376,0.3418442034823728,0.4552617610010495,9.134120781371808e-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)OCO2,2,1.745112399,2699.9999982705895
3191,0.5815761807740325,0.7359265293122588,0.0379025713098042,0.3376437385967309,0.4353188244314804,0.0593441834973329,0.0111274692046687,0.0314824156852257,0.3472272725136838,0.4517302802640391,9.134120781371808e-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-])c1,3,1.378730309,9999.999995602342
3192,0.5741991043281367,0.937428351251629,0.0589045705576119,0.0312674681575396,0.5425967377884775,0.0955501582637721,0.1357616501345383,0.0990967573242655,0.3488187519522779,0.5318096047465094,0.118761828891284,0.7743793447119502,0.7039559772968025,0.3607751065844515,0.162322372960003,0.8490447720288999,0.0487294906294725,0.5177171745838753,0.0660548481528707,0.0286317194552897,0.8557013640003829,0.0428038195778991,0.0807831235047818,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.2040017942547025,0.4879603276097957,0.0838280457033209,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,2,2.440340108,1832.0000014691639
3193,0.4422526547685173,0.7069586131441568,0.0147667214315406,0.3015778198188751,0.3318543912398896,0.0244962839219488,0.0068202662134346,0.0112589689847476,0.3473368216284622,0.3931935932008408,0.0671547947604707,1.0,0.4827784193909291,0.3611643618914798,0.1098317937321032,0.9691661837176114,0.0059250464290919,0.5803299026145416,0.013397747885275,0.0280895348853616,0.8556536715557643,0.0,0.0112302664742774,0.0258710025613917,,0.0,0.0348385405069057,0.4879530434637458,0.0,CCCCCCCC(=O)O,2,1.774654009,2422.999998393321
3194,0.9961877678975296,0.9378595056230332,0.0140659949721886,0.0244088998046806,0.4193895065387268,0.0662659317120693,0.1391437861660232,0.0192356453485192,0.3515767545201504,0.4594210070279099,0.029998971518738,0.8479931732698726,0.7844829475957368,0.359768412777252,0.186820336270074,0.8419627549623089,0.0249396720830351,0.5414269348689074,0.0253731075232125,0.0532568719594996,0.9959996402046092,0.0,0.0497217413297778,0.0297347368891403,0.0145070877644708,0.0,0.1745771093140377,0.4131632208176977,0.0,CCOP(=O)(OCC)SCCC(F)=C(F)F,1,3.611898165,67.99999997964709
3195,0.6057676104588323,0.7296047089494955,0.025835824145371,0.348683408507168,0.3993929781233188,0.0244962839219488,0.0109151929611719,0.0305711760750408,0.3473235654288895,0.4222993927800269,9.134120781371808e-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)cc1,1,2.7808706310000004,319.9999999678824
3196,0.4422708861468649,0.7114497063148315,0.0104119242265286,0.3091403127692574,0.4629360563241064,0.0235816948864559,0.0113395693020632,0.0127756549743119,0.3491599407735718,0.4138449782411997,0.0190403006249754,1.0,0.4850929061857836,0.357077808146455,0.2173022086130476,0.9492158924898124,0.0,0.414045690879753,0.0094466694204486,0.0265811120099755,0.8565207008256939,0.0126890169052664,0.0124875764699264,0.1512828659597824,0.0088235038151023,0.0139625960406593,0.0348393097864572,0.4879542533591349,0.0,O=C(C=Cc1ccccc1)OCCCc1ccccc1,3,1.550375132,7500.0000002989345
3197,0.574156998822944,0.9352100469946004,0.0257606049209208,0.2731986946410348,0.4569158886550978,0.0588828911346929,0.0107053648278883,0.0301213559821489,0.3472405967447139,0.4720135943269838,0.0392804520072678,1.0,0.6264152217191581,0.3574375165727314,0.207213661915278,0.950863432845054,0.0176556469590065,0.4186939338264444,0.023372425064205,0.1217008580414755,0.8567797412647957,0.0514704013165773,0.038435845132116,0.0688522913127859,0.056942298091203,0.0191901754672374,0.0348518531786977,0.4879041873241722,0.0675847829621505,CC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)O2,1,2.918529973,320.0000000708978
3198,0.574079991402715,0.7290108861568669,0.0263504819968724,0.2856178327301757,0.4540288624447808,0.0244962839219488,0.0660643727791318,0.0424865832186631,0.3472827522961833,0.4145058496074046,0.0184810815636996,1.0,0.6696793300654273,0.3572256589579924,0.1998405922391952,0.9499825435167064,0.0119220905913562,0.4761806558654677,0.0239076166017133,0.1335915457694328,0.8556560295379386,0.0094099417609976,0.0357269416193368,0.1415205185594665,0.0305022958324329,0.0060459814369954,0.2040105757190685,0.4879527591414885,0.1295221336516948,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0,4.370648292,12.999999995027352
3199,0.5745861083711332,0.7548554470643386,0.0177398602505987,0.2907139373694988,0.5273296476012965,0.0235816948864559,0.0112631184644284,0.0490833294390448,0.3491716200887763,0.3755524939538023,0.0478294928133482,1.0,0.5523682193004095,0.357070206072011,0.1848219679088984,0.9491674595240146,0.0,0.3814237613177216,0.0160952569098974,0.1308218699688306,0.8556711255231463,0.0699638526776647,0.0343397395021404,0.2484600346341237,0.0798640831359795,0.0487582022333834,0.034806917386784,0.4880099064509247,0.1451348703149188,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,2,2.737231553,695.0000002579806
3200,0.5736782908897136,0.7589738731690098,0.0647202042795779,0.2628452027986381,0.5843561359902537,0.1069608699430977,0.0106082978573762,0.0752913211738769,0.3471170191303696,0.4645513367898516,0.0959343310387019,1.0,0.5916667300246884,0.3579278546456824,0.1760532135486943,0.9531664892397346,0.0535010397019835,0.3809595819885724,0.0587202097663475,0.1634397447986149,0.8568936856785864,0.0164348911815596,0.0670258533612208,0.314195305536375,0.3319391814822758,0.0039269801364354,0.0348756018658166,0.4878891584664416,0.0581688374402528,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,2,2.351,2498.5450172656992
3201,0.5744800519989786,0.7258699012285337,0.0140541182525386,0.2857206615116944,0.4997989878532813,0.0126340903972739,0.0074467084272806,0.0429376105111338,0.3524255218593231,0.260572092849861,0.1709977290248996,1.0,0.4524748831039812,0.3608996522868333,0.0975545734123771,0.967915892462976,0.0,0.5598961374113967,0.0127512077728488,0.0858951583658691,0.7121314590852935,0.0155408083777263,0.0197469819487763,0.0475195747163472,,0.0198691224917996,0.03473534591789,0.4883120609859583,0.105640801869,CCCCCCCCCCCCCCCCCC1NCCN1CCO,2,1.969983303,3799.9999988048603
3202,0.5760915778906452,0.94049313091937,0.0286585245155288,0.0205482573820594,0.5019836758410787,0.0462153613545281,0.1429097636502047,0.0466622794630391,0.3490423110535448,0.4831591047416909,0.0695639580695584,0.880423141560533,0.7217299243911652,0.3604705534096807,0.1725378661379233,0.8270219907110498,0.0126412114032163,0.5339558887770092,0.059226666187748,0.0479207204105504,0.8568736994712371,0.0196557707098331,0.0724412692933057,0.0128037148962707,0.0048356959214902,0.0121673029354414,0.1748353560791538,0.4876635130250787,0.153423345414682,CSC(C)=NOC(=O)NCSN(C(C)(C)C)P1(=S)OCC(C)(C)CO1,3,1.729943957,7999.999996566856
3203,0.5742430870852167,0.7370761051688294,0.0295967853678813,0.3018525498503719,0.4632475041703273,0.0474487740986997,0.0087406841688488,0.0470869774681791,0.3488766081427614,0.396270565355152,0.0379892600421372,1.0,0.6366369141716723,0.3593655268903984,0.2087168624494006,0.9602435322961854,0.0,0.5300602411111914,0.0268529660027657,0.1635878869504815,0.8561989771671569,0.0493046735446788,0.037933257099703,0.1295979194370125,0.0159671161305374,0.0247175248804019,0.0348344582570077,0.4879701371692063,0.1364816221987391,O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O,2,2.701005621,549.9999995724415
3204,0.442333142621836,0.7520958875927309,0.0344385280785447,0.3201079417911348,0.4124214414821116,0.0614839660782777,0.0109407920017233,0.0282619914276474,0.3491179522855139,0.4389734280792043,0.0197823962175663,1.0,0.585007456738263,0.3572264777646451,0.201230256369553,0.9497955645992838,0.0230456942667448,0.4145980316577995,0.03124584687775,0.0,0.8565248408882434,0.0174717961865183,0.0298669821885762,0.0959963559846312,0.0737783374074686,0.0045344860777466,0.0348449423944562,0.4879263209926456,0.0,CCCOC(=O)c1cc(O)c(O)c(O)c1,2,1.864349428,2900.000001934064
3205,0.5818504600870023,0.7307781371162605,0.0427047249549674,0.3303687099115503,0.4805403272668733,0.0363302947025227,0.0111447459007486,0.0162986251499161,0.3468505775752808,0.4287585010368748,0.0098403691026644,1.0,0.6936796679154892,0.3572428908179242,0.268115705431167,0.9500887587420382,0.0097736152339144,0.4683725425991461,0.0387457121818932,0.106155529247865,0.9953581058924016,0.0188198835219952,0.0495689393841442,0.1551963354908528,0.0171993991431168,0.012091962873991,0.0349794551552001,0.485227536951996,0.172217544935305,O=[N+]([O-])c1ccc(C=NOCc2cccc([N+](=O)[O-])c2)cc1,2,2.478938589,999.9999989897635
3206,0.4421268053437568,0.9376366425000874,0.0184207921772006,0.0296364359750283,0.2946231170265869,0.0345934632591891,0.1357930758708755,0.0179170328092186,0.3503790058383729,0.4238796746976652,0.0205244918101572,0.8548475329992234,0.6132783154249699,0.3637467146396482,0.1228149268321213,0.8681919695601344,0.0075394442534882,0.5429545000784273,0.0202367055189382,0.0269568595487852,0.854158720993798,0.0,0.0245738805228799,,,0.0,0.1650821822523958,0.4881275800974298,0.0,CCOP(=O)(O)CC,2,1.815509199,2111.999999816615
3207,0.5736088482688773,0.7283771431861326,0.0151744888061917,0.2985563196215599,0.3993984594613206,0.0235816948864559,0.0660278195404323,0.0132212430095692,0.3470573426091444,0.3822464685183648,9.134120781371808e-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)cc1,1,3.411800317,81.99999990821347
3208,0.5755130871431822,0.9377844721836032,0.0133098438211366,0.2659099550390171,0.4779633677767291,0.011719501361781,0.0660274495407347,0.0127657981181328,0.3526431408814988,0.3775657595098411,0.0287893285198262,1.0,0.5993680163588606,0.3569519857836509,0.2332355794737258,0.9485566295402912,0.0055595223406923,0.4238345008198058,0.0120759325443149,0.0749432689585523,0.853970562604226,0.0333325717962751,0.026192826708346,0.18105347295693,0.0562755487149115,0.0147009118470518,0.2040017864947934,0.4882399801949031,0.1205625363527928,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,2,2.302170691,1499.9999992882722
3209,0.9969804264811216,0.936500725692488,0.0288604287495793,0.275274130367897,0.5166263871912175,0.0651741149767461,0.0111508603025941,0.0059617161593679,0.3253522167665341,0.4684155250529691,0.0183186704856483,1.0,0.7194902641136399,0.3572519525127853,0.3007244457232054,0.950107787917296,0.0290977655748138,0.5297232566396175,0.0261848745532587,0.0,0.9970785686414516,0.0176865462444915,0.0665349310216628,0.1562295914673647,0.0274485707073894,0.012091962873991,0.0609033561795861,0.4130334295721245,0.2289900760759737,N#CC(N=Nc1ccc(C(F)(F)F)cc1)=NNc1ccc(C(F)(F)F)cc1,2,2.7983058460000003,612.9999994981018
3210,0.5740579180777152,0.9377379686809152,0.0706110572259941,0.2561627748271576,0.6492223356043086,0.1439485520994266,0.0103102021803498,0.1275284389694974,0.3417151616157791,0.4509874577312608,0.2358966661671252,1.0,0.5394153499764655,0.3583449591278454,0.1510326641570195,0.9553953069425088,0.0832443802825377,0.4192896245657124,0.0640649413624036,0.2277003700455141,0.8569762132087095,0.0392345285948425,0.0811202374606174,0.6113458867922512,0.4339157010011477,0.0349051422021511,0.0348955939943429,0.4878872495572568,0.0244416138321642,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,1,3.778167995,134.00000007592575
3211,0.1327918701605475,0.4978838152615735,0.0,0.4457166715117086,0.1572283478293697,0.0,0.0094036514602973,6.257541731269304e-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,3,0.994352481,5479.9999984598135
3212,0.5740456552463093,0.7275685822268477,0.0116946099487321,0.2762312650032381,0.5030325832006695,0.0235816948864559,0.0109862787653973,0.0373888038325556,0.3491231881634682,0.3321710995182445,0.1052355901261093,1.0,0.4856812903107352,0.3572350146309515,0.1407998353043895,0.9499581567914194,0.0,0.3750764224922388,0.0106104416228156,0.0804105222609625,0.8556533280765077,0.0155408083777263,0.0193493046471964,0.2201614935144407,0.0307042091896288,0.0282603357094624,0.034806970673541,0.4880094542568872,0.0540339510950573,CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1,1,2.971455623,369.0000002564512
3213,0.3438732381127363,0.9347464148574588,0.0,0.0231856479366678,0.2082782778593159,0.0,0.6409985460428851,0.007526592162325,0.3523515223384208,0.276445478085566,0.029073392041068,1.0,0.5572116835898746,0.36742643136851,0.1796454225392038,0.4900156422678591,0.0073289001142849,0.6976615736584906,0.0,0.0,0.1513495404577289,0.0,0.0120445413967862,,,0.0,0.2040115882044604,0.8021105747658739,0.0,C[Si](C)(C)Cl,2,1.351,4841.787745089834
3214,0.5815829145356621,0.7644651585388308,0.0426651358894673,0.2811077884245592,0.5550620334569085,0.0593441834973329,0.0116091276649912,0.0309740258521617,0.3472107682461119,0.4347546554039659,0.0292568759261472,1.0,0.6072860116634958,0.3570341096234153,0.2317985345537032,0.9490466248317664,0.0226109287573403,0.4095460404146156,0.0387097932867584,0.1029240908186892,0.995202325952582,0.0296864255798489,0.0493406835597287,0.2884196803773809,0.2195846647258761,0.0169542595937606,0.0349654216359601,0.4852839707289115,0.0762942459152046,COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.179274342,2967.9999995441544
3215,0.5742306615822266,0.7413004009352666,0.0085908272135236,0.2821631546028667,0.4893735904492179,0.023439002723562,0.0112272096041498,0.0336389691621909,0.3524395591498264,0.381747867554436,0.0374300409808614,1.0,0.5094890052262296,0.3572164116813427,0.1689598023652671,0.9498445731225456,0.0,0.376129741562887,0.0077944002442484,0.0264315859727644,0.8538073801298336,0.0182573660289723,0.0193496471128742,0.1923589556240982,0.0468732629249813,0.0122172715355769,0.0347677048135893,0.4881693287305209,0.0551248783820425,COc1ccc(C(CCCc2ccccc2)N(C)C)cc1OC,1,2.7971858,499.99999986986506
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3227,0.4423342806305943,0.9379373581430566,0.0171697777073972,0.256538555191289,0.4832079935734046,0.0354438884111308,0.0117361513035985,0.0181134609416756,0.3252428229028786,0.3995035776449384,0.079130109433094,1.0,0.4962460399375713,0.3564641468681408,0.1796468663834602,0.9462164610786686,0.0060587090966886,0.4178683327751342,0.0155780248199565,0.0524705134128119,0.856608111423505,0.1660461314261944,0.018493003841415,0.1223470981243403,0.1357217662735702,0.1806471968023237,0.0348439349685017,0.487913100364815,0.0,C#CCC1=C(C)C(OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O,1,2.814939205,460.000000211457
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3234,0.4422958123921543,0.727827809208352,0.0153724341336922,0.2694356057947996,0.4936979115935181,0.0353011962482369,0.0082767914768039,0.0251164715895361,0.3417684511103651,0.3904331513652619,0.1609644970336375,1.0,0.457219597258641,0.3596989204118915,0.1195295325537871,0.9620179497736118,0.0,0.4148348030095935,0.0139473069808372,0.0280895348853616,0.8565353258412667,0.0259013472962105,0.0189113907558605,0.1271226968857584,0.0104614205473599,0.041887788121978,0.0348413500685973,0.4879396231234066,0.0,C=CCOC(=O)CCCCCCCC1OC1CCCCCCCC,2,2.414,1304.9675937730908
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3237,0.5736093863956524,0.7488974324346468,0.0231833567568637,0.3256239397171449,0.4841060741825479,0.0362157852837298,0.012496053515921,0.0183833551606811,0.3491424868441716,0.3934444750665463,9.134120781371808e-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)cc1,3,1.671395139,6250.999994876159
3238,0.5740456052110814,0.9381513363748198,0.0130010491102357,0.2403532525265342,0.519866065060756,0.0235816948864559,0.0096809815928639,0.0425424324740396,0.3491549968061642,0.3247221797152637,0.1327239344392099,1.0,0.4868360409666225,0.3588952875576662,0.1478132241825074,0.9580970532812322,0.0,0.5097934147108512,0.0117957651622636,0.0236892679203112,0.8556575097617891,0.1664730517331686,0.0199461090821245,0.3098950715692624,0.1270871457886929,0.1388516417896544,0.0348068495912386,0.4880104525414843,0.0531131930116284,CC12CCC3C(CCC4CC5OC5CC43C)C1CC(N1CCCC1)C2=O,2,2.113831616,2751.000000407228
3239,0.5911992102489181,0.735276151188598,0.0209742869019576,0.3768494735755233,0.3162115775938172,0.0118621935246749,0.0005309605019434,0.0375491775656754,0.3418006694567964,0.4073589339167658,9.134120781371808e-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,1,2.737507379,239.99999993036255
3240,0.5818321871283867,0.7303980792222619,0.0341574457134939,0.118875021229226,0.4561238342238448,0.0243615874488421,0.1356457333769605,0.0100163783928855,0.346850576219215,0.4272657248210817,0.0145387629168595,1.0,0.7412979613312797,0.3574465295263774,0.3061029387987875,0.8492518171086111,0.0097736152339144,0.5238375948183261,0.0400783031913938,0.1489886312842997,0.9953574732174604,0.0188198835219952,0.0429775650354506,0.1595779029699106,0.0222338363809502,0.012091962873991,0.174501699235418,0.485227536951996,0.1327457065081557,O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,2,2.268152175,1490.0000007902613
3241,0.5887585426199566,0.9363820555875138,0.0262435915200221,0.1159670970546261,0.4350492852755503,0.0238309007783555,0.1357760853488495,0.0469794251248313,0.3489922693675527,0.4818839596680424,0.0275291355380874,1.0,0.7313716667729291,0.3612105299974544,0.1896008822249,0.8479610909301943,0.006048062309157,0.5060020614156089,0.0419855965230509,0.0924955588134447,0.8568403759812172,0.0383639224557513,0.0517687470762563,,0.0140064392381388,0.1181226582057636,0.1745148577491816,0.4876757610812003,0.287951261384907,CNC(=O)ON=C1SC(=NN(C)C)SC1(C)C,0,5.186245107,1.7999999992634923
3242,0.4422693203289336,0.7078258472515029,0.0104119242265286,0.3052224323163644,0.350328500824466,0.0235816948864559,0.008217044664326,0.0127756549743119,0.3417703575707286,0.3901374480584315,0.0482058353433089,1.0,0.4885847442194082,0.3596989666051864,0.1268238219964547,0.9620181700867226,0.0,0.4148517314661192,0.0094466694204486,0.0280895348853616,0.856517461268718,0.0,0.0122808297156445,0.0338304877830428,,0.0,0.0348392633569141,0.4879543819016555,0.0,C=CCOC(=O)CCCCC,1,2.85529404,217.9999998668999
3243,0.5744051460699977,0.7037156571316141,0.002565371444407,0.3103449319277931,0.3131462271604935,0.0,0.0050387408135214,0.0516986036978472,0.3524212595796746,0.2082311519606829,0.0095658209163945,1.0,0.45710978944275,0.3626713920348459,0.0772911871312538,0.976739837806255,0.0,0.5298799992268834,0.0023275444047341,0.0,0.7119404366207985,0.0,0.0131540155584278,,,0.0,0.0175317879877816,0.5354933673616556,0.2751110197665212,CN(C)CCCN(C)C,2,2.375947156,547.9999998579705
3244,0.4395921272572125,0.7530444094247302,0.016017735901344,0.3033221331486709,0.48050928579022,0.0252681807945478,0.0117204313037001,0.0103867997195363,0.3543510039224716,0.3369816677771982,0.0788555612468242,1.0,0.4662245766021149,0.3568258234871983,0.1720309151519962,0.947948099624798,0.0,0.5920934244006176,0.0145327849715342,0.0,0.7124190948247406,0.0362110552496854,0.0117411565091038,0.2359627155670287,0.1031247070486734,0.0090689721554932,0.0347446839159077,0.4882607460800872,0.0,Cc1cc(C)c(O)c(CCCCc2cc(C)cc(C)c2O)c1,3,1.734473968,5500.000004178482
3245,0.5815834009374361,0.7644719278810398,0.0463192066351273,0.2811074895241975,0.5706605392531607,0.071063684859114,0.0116160909687563,0.0443316221335139,0.3472051964942007,0.435241900342728,0.0292568759261472,1.0,0.6049861783478941,0.3570341053791457,0.2198705192376379,0.9490466021724148,0.0226109287573403,0.4171134678425149,0.0420251073076991,0.1340277279841404,0.9952025638278188,0.0296864255798489,0.0560400943263975,0.3368878497338825,0.2195846647258761,0.0169542595937606,0.0349669174745706,0.4852830780074898,0.0699845789749326,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.047795421,4412.000002208829
3246,0.442253981007999,0.745075149808753,0.0147667214315406,0.2591637351044195,0.4479672791880024,0.0244962839219488,0.0114196356747001,0.0112589689847476,0.3473351341799601,0.3982385983507741,0.0394734512273189,1.0,0.4817984274499101,0.3569238596139039,0.179893224608469,0.9484679911442364,0.0059250464290919,0.5805115927009956,0.013397747885275,0.0,0.855655883579046,0.0191573503850823,0.0113561167970934,0.2026610291385686,0.108417631455319,0.0155316069663846,0.0348385803013149,0.4879529305889822,0.0,CCC1C(c2ccccc2)=CCC(C(=O)O)C1C,2,2.016916043,2349.9999979775293
3247,0.574052075206253,0.9352109665390124,0.0153486806943922,0.119537215088427,0.4914430595532808,0.0353011962482369,0.1355939815839375,0.0233606237428866,0.3491046610794077,0.4737902712719063,0.04548751908293,1.0,0.6119240874570183,0.3572206600720787,0.2259414910102464,0.8506986186731812,0.006048062309157,0.3878003080459089,0.0230132361128571,0.1046766876708349,0.8566550120982116,0.0578149097692106,0.0330823314731269,0.1452103971957765,0.0517037519942984,0.0363866582955007,0.1745021802744558,0.4879386595688195,0.0574670951590315,CN(Sc1ccccc1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.119811273,24.999999973590782
3248,0.4422710579790296,0.7125051232247773,0.0104119242265286,0.3314494277117193,0.2761059578687784,0.0235816948864559,0.0088273988971374,0.0060968568336358,0.3491498217433272,0.4033232063230246,0.0197823962175663,1.0,0.5691256524531575,0.3591619854982171,0.1977937198922991,0.959336023764738,0.0,0.4380987702843046,0.0094466694204486,0.0,0.8566090313171636,0.0103605389184842,0.0122406937051595,0.0365114503477506,0.0072535438822354,0.0127713645342377,0.0348392799307609,0.4879544567748889,0.0,CC1=CCC(=O)O1,2,1.400608827,3900.000003500655
3249,0.589040253384044,0.7069455370200157,0.0253647142659197,0.2702477730208609,0.204328640270571,0.0,0.1358644159284505,0.0052306613833438,0.3472448454013674,0.3203444290029126,9.134120781371808e-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,0,3.915164499,11.079999992142648
3250,0.5769820990366743,0.7033553089475543,0.0107009244046794,0.341846303105122,0.238286411496581,0.0,0.0039067629264694,0.0258805895575799,0.3252548211409743,0.316797354926525,9.134120781371808e-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,1,3.225939585,50.00000001720918
3251,0.4399672156493792,0.936557397341692,0.0049605099071636,0.258285111598629,0.2801700763944824,0.011719501361781,0.0071821627979006,0.0118950021994728,0.3526312334371535,0.2928363151968027,0.0574873158318387,1.0,0.4549299252087643,0.3608289151356439,0.1050752565993125,0.9675637284092,0.0,0.5100743114724771,0.0045006375603886,0.0,0.8537602055352598,0.0126890169052664,0.0063275651855953,0.0129087470659252,,0.0544138329329595,0.0347536755116743,0.4882434845838886,0.0,CCC1OC1(C)C,2,1.4566306080000002,3499.999995983699
3252,0.5818345577616759,0.7574044028726828,0.0445693699400225,0.1184877167405112,0.4891728795550643,0.047943282335298,0.1356452073315697,0.0211908945841366,0.3468509031661618,0.500909694876906,0.0584224106444807,1.0,0.701317118445767,0.3571504394368495,0.2088202799680191,0.8493842084672699,0.0263260815898095,0.4638627861273114,0.0495249726118424,0.0760449682155452,0.9953582525247856,0.011912857576339,0.0553794541579001,0.124839356108915,0.0980736670750325,0.0045344860777466,0.1745017006070062,0.4852275401809129,0.1101872039532601,CCCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.7680866610000003,584.0000002556852
3253,0.5742295702209057,0.751526189063853,0.0012826857222035,0.273581644805041,0.4851317164946561,0.0,0.0118148093489347,0.0258805895575799,0.3529538630755608,0.3030932676232692,0.047463739750718,1.0,0.4334238483608548,0.356838141557381,0.1721519646036048,0.948049328207508,0.0,0.5308785614188922,0.001163772202367,0.0545211208581261,0.7117741574165168,0.0216396650564988,0.0065970055195813,0.3266435119747165,0.1042513645624048,0.012091962873991,0.0175201352144538,0.5355399876017306,0.0564438087383859,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,2,2.622441994,699.9999994165038
3254,0.3462732529089303,0.9679449490736964,0.0,0.2260341891065535,0.4416853209189205,0.0,0.0664206828888772,0.0261855690092619,0.3524447216325433,0.371052513204316,0.0208701100938252,1.0,0.6099860431540115,0.3588744333026289,0.4140062875935629,0.9572290031141928,0.0139772912511046,0.6646014561435982,0.0,0.1032259762651572,0.6058705737264142,0.1831443437792521,0.0465233123945221,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040644942419641,0.7881857908519914,0.0,ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,1,3.298603121,200.000000224616
3255,0.5732470368469997,0.7395709601826661,0.0103010748431283,0.2980407206605949,0.3209050782801613,0.0,0.0660271832992627,6.257541731269304e-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,1,2.48454834,463.9999998284849
3256,0.9965241130787136,0.9361544432972768,0.010574239395079,0.1188454159846032,0.5402207215850314,0.045221147885647,0.1356458563688503,0.0615059546573789,0.3524257792463554,0.4645102123280914,0.0331269072643577,1.0,0.6453256973604065,0.3565758249786567,0.2164245611123541,0.8492474688921668,0.0116527067245972,0.5379228455073182,0.018681417359602,0.2146234187681729,0.9966182488614757,0.0445434035933519,0.044265741156046,0.2960261478644457,0.1055262482315027,0.0304951043910097,0.1745017045598419,0.4131882624122319,0.0921306963469587,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,2,2.739840284,790.9999994127442
3257,0.5755703426265086,0.939075742180392,0.0325620063738395,0.1172283669532272,0.4556415109002139,0.0371303743192227,0.1356452320618016,0.0395300057025101,0.3417574578357696,0.4474953856454887,0.0566946702564209,1.0,0.6477877892509233,0.3592852620141011,0.1753068212576902,0.8493725603354997,0.0113612389009357,0.5781904353754725,0.0386307717174619,0.0229672035916127,0.8556661985169832,0.0181218493140371,0.037379780737879,0.0671265379573761,0.0387730376799495,0.0027206916466479,0.1745016972169,0.4880063602930338,0.1306592130281701,C=CCC1(C(C)SCCCC)C(O)=NC(=O)N=C1O,2,2.648399719,638.9999998270341
3258,0.5959617486655848,0.9368252807690292,0.0283220174587778,0.2666030677566487,0.5031562925231587,0.0460870040075247,0.0115263585234207,0.0411945531883664,0.3527071647632346,0.3986024592786958,0.0375115899470802,1.0,0.6377838030492085,0.3567641480381326,0.2122291774725569,0.947656886875159,0.0057442031551818,0.3764207899185618,0.0256963775794256,0.0524669262256692,0.855827068632023,0.0697774588230671,0.0478123073507968,0.1654618534447718,0.0336417009830163,0.035420048746175,0.0348183048147317,0.4879859223004498,0.1616268911116337,CCOC[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.51766558,999.9999989700872
3259,0.5747983095742242,0.9361502533277718,0.0151744888061917,0.2657438728839478,0.423970305623313,0.0235816948864559,0.0109719187455168,0.0347196853554582,0.3489900708820733,0.4639146032076684,0.0103079165089854,1.0,0.5766717914578826,0.3571960817654444,0.1533986030637351,0.9497984255166084,0.006048062309157,0.462717247552304,0.0137677125051633,0.0573707352497811,0.8566164170749877,0.0132021622020601,0.0256089066032404,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.0348394379204552,0.4879538956747272,0.1554794704799162,CNC(=O)Oc1cc([N+](C)(C)C)ccc1C,0,4.950940935,2.49999999861822
3260,0.4413916112719365,0.7042503003476055,0.0067578534808685,0.1172644440335777,0.2924617834393019,0.0118621935246749,0.1356451515312227,0.0175397185174489,0.341776910075161,0.3162085285311045,0.0377457108392592,1.0,0.5437873760247645,0.3618683136177558,0.1373701087387888,0.8493708448147178,0.0,0.5333390622972741,0.0152188358686086,0.0510567384769744,0.854609198639814,0.0,0.0119680913864284,0.0243960032341917,,0.0,0.1745016920080235,0.4880212822795722,0.0,CCSC(C)CC=O,2,1.644636686,2997.000001152002
3261,0.142791887845946,0.7315740817624213,0.0,0.2890304786856366,0.4150377210660352,0.0,0.0118086835428806,6.257541731269304e-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)cc1,2,1.623123197,4675.000003255535
3262,0.5740461515732334,0.9400665533108692,0.0147983926839406,0.0303407721286465,0.4028619740141198,0.0208265225705754,0.1359637084991247,0.0334349404461465,0.3469189405700347,0.3698151382018086,9.134120781371808e-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)CC1,2,2.421780734,800.0000005001982
3263,0.5885208070514734,0.746194400900098,0.0198618341614046,0.3326957256744843,0.4553070855683643,0.0,0.0112411262816076,0.0159128909968641,0.3544816749890367,0.3488141876590143,0.0409576424125007,1.0,0.5380545884154228,0.3569894353722656,0.1973274369694719,0.9488188334577482,0.0,0.5389201558186947,0.0180205096891219,0.074157852501456,0.7199135266510815,0.0277486717965912,0.0268001830489334,0.1024046731181011,0.0674876298351431,0.0091875655461438,0.0183588751428322,0.53029415487438,0.2655072009717902,C/C(=N/Nc1nc(C)cc(C)n1)c1ccccc1C,2,2.6852502410000003,524.9999998916165
3264,0.5769660654298343,0.5247018533841181,0.0094182386824758,0.3007609240292944,0.448041941413395,0.0,0.0089506878889428,6.257541731269304e-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,3,1.420729523,10000.000001712478
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3279,0.5732552134580666,0.7277594399110312,0.0318256497555375,0.3644273395999692,0.2406707098182033,0.0363584774466237,0.0038599913288679,0.017230448603264,0.3463792544348395,0.5004799777620419,9.134120781371808e-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,3,0.624487855,21142.000015018682
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3282,0.5958564919421245,0.7473340621527905,0.0187493814208515,0.3533403523858088,0.4477876286181881,0.0235816948864559,0.0106917650843688,0.0353111041627433,0.3490460892699915,0.4652794066352939,0.0103079165089854,1.0,0.6258663940087307,0.3574506005190858,0.2072377136713593,0.9510913565391652,0.006048062309157,0.4763556634290549,0.0170111887358344,0.0882025881875961,0.8566309525510283,0.0298599861680957,0.03327941609763,0.097311872901127,0.0322856562227008,0.0189711430315912,0.0348394801605684,0.4879538516768622,0.2176203766535683,Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1,1,3.597273989,62.00000003020576
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3286,0.9965234372861672,0.9361514679337882,0.026924523446624,0.2754010052612213,0.4650858780376093,0.044449251013048,0.0109607714172452,0.0110722843636215,0.3491020759704889,0.465018219785984,0.009205005846731,1.0,0.7322391148255104,0.3572259118478321,0.2643728470513529,0.9500276296221768,0.0175160882192648,0.5391467733171472,0.0244284405811677,0.0542193706370654,0.996617425092229,0.0183824316613022,0.0420587801679075,0.1476040293615154,0.0586042165137669,0.0106436637087767,0.0608763267172679,0.4131884166346482,0.1815819941358861,Nc1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1,2,2.519653531,849.9999997751686
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3311,0.4423084727013613,0.739939734647099,0.0140659949721886,0.2929521298779036,0.4430777012070056,0.0353011962482369,0.066107777482625,0.0253984606341737,0.3491127271068686,0.4563795584453997,9.134120781371808e-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,2,2.752779958,547.0000001682163
3312,0.4399165995005032,0.7427470591529327,0.00365407074566,0.2859511539835333,0.4150083225668366,0.011719501361781,0.0123788540937397,0.0067413735579888,0.3530565011481261,0.3485566705029039,0.0205244918101572,1.0,0.4560182498732438,0.3559656017317062,0.1927982507572282,0.94376930357515,0.0,0.380097787592825,0.0033153140209407,0.0,0.8535990698840361,0.0230495558237507,0.0066897758799366,0.1609798427396158,0.0305022958324329,0.0112819549522427,0.034752625449507,0.4882403707615234,0.0,CC(C)COc1ccc2ccccc2c1,3,1.5285850580000002,5929.999997184388
3313,0.5735976196142947,0.5067453982125402,0.0207803004810071,0.3206243244579139,0.2654883583347613,0.0252681807945478,0.0036977029944833,0.0369763886866273,0.3524258177424204,0.2591877529843978,9.134120781371808e-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,1,2.6995362860000003,209.99999994219013
3314,0.441424185172417,0.9365974135234998,0.0147667214315406,0.2601112712790469,0.4152415055783162,0.0244962839219488,0.0109864375753502,0.0167329018434002,0.3491680036097068,0.352385364132686,0.055728576460387,1.0,0.4962090272786476,0.3572302150233962,0.1838293361736334,0.9499319424555174,0.0055595223406923,0.5348250641220267,0.013397747885275,0.024338748829441,0.8556468769880431,0.0174369185982576,0.0117778851887174,0.099827949499693,0.0145070877644708,0.0262194931489534,0.034806650679662,0.488011463504525,0.0,O=C(c1ccccc1)C1(O)CCCCC1,2,1.815352441,3125.0000009506675
3315,0.5735991435234638,0.7412590129651706,0.0127714325303351,0.1184216618909436,0.4890670354243528,0.0126340903972739,0.1356454852021054,0.0237637640709535,0.352639528535649,0.3140617968247506,0.1214662332828921,1.0,0.503166045054331,0.3570461411924427,0.1438474531708866,0.8493209539707468,0.0060587090966886,0.5918001821972392,0.0206749160395826,0.0478481369909818,0.711308389425748,0.0222733964948232,0.0192913953647266,0.1926450188339059,0.0654095241471157,0.0287978543338598,0.1745016993747465,0.4883121256006726,0.0540731432700639,CCCCCCCCNC(C)C(O)c1ccc2c(c1)CCCS2,2,1.923706312,3999.9999969181995
3316,0.5742361715119093,0.9391012775978808,0.0230408361210633,0.2639887951749755,0.4607021302845576,0.0237243870493498,0.0114482534406342,0.0121308184724342,0.3489184632219493,0.4120581063230382,0.0082645062625279,1.0,0.602841398643087,0.3569728515482072,0.2603187016890737,0.9487186086920056,0.0114842547810008,0.562156340956635,0.0209047969684452,0.0,0.8558306329731673,0.0476225087424093,0.0251897414013934,0.1600446675270602,0.0380193254137702,0.026317913725396,0.0348150524543741,0.4879712931678348,0.1327731613916172,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,2,2.217179341,1529.9999999653533
3317,0.4399648589599041,0.727806581869622,0.0049605099071636,0.269070785362244,0.2811986358378464,0.011719501361781,0.0071843596153491,0.0124033920325368,0.6555480471704437,0.2964543354727227,0.0560031246466569,1.0,0.4758212299714663,0.3608151081424098,0.1341610678718667,0.9675006646062344,0.0,0.5097522970168077,0.0045006375603886,0.0,0.8535073008181145,0.0414421556739368,0.0065439335530707,0.0554854058182344,0.0145070877644708,0.0600257324329645,0.0347536418883228,0.4882434852573756,0.0,C1CCC2OC2C1,2,1.968,1056.4967839170013
3318,0.4421738088267224,0.9376435760158842,0.0140659949721886,0.0285482729453823,0.3878065433432872,0.0336788742236962,0.1359079669226693,0.0129117818656008,0.3504912877443871,0.4907041463103169,0.0579548632381597,0.8513093809557422,0.6466927462345825,0.360755528252057,0.1570472136540666,0.8695545504365557,0.006896935284726,0.548891156186243,0.0162856270541118,0.0750652721327651,0.8546287525636068,0.0176865462444915,0.032098288608406,0.0636530068348269,0.0145070877644708,0.0114714432192021,0.2040208280159223,0.4881261682862018,0.0,CCCC1OP(=O)(Cl)OCC1CC,0,3.957396553,24.999999990809403
3319,0.6057669080253205,0.7122210607099078,0.0110691027138304,0.2981370246785993,0.371413791999727,0.0,0.0660272147477785,0.0193747825076058,0.3529466513999674,0.3298639559896845,9.134120781371808e-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)cc1,1,2.705,362.21965610560386
3320,0.6024036059635203,0.7286966676593571,0.0201983412181555,0.2855223542590964,0.3897503728477042,0.0235816948864559,0.0109370066415527,0.0129009387924007,0.3491614944262096,0.4990871635130092,0.0090066018551187,1.0,0.6626339669390842,0.3572464422028209,0.2488950937149207,0.950052679491376,0.006048062309157,0.4356231036694356,0.0183258202977676,0.0,0.8565369707054189,0.0167359490870049,0.0258895536268216,0.087452212851544,0.0190096627068851,0.0106088868825269,0.0348394004793839,0.4879538026356363,0.1938467812548528,O=C1N=NC(c2ccccc2)CO1,1,2.601505691,440.999999696858
3321,0.1332408451050568,0.5284159657830099,0.0,0.3172450011826426,0.3659626106181126,0.0,0.0095116311839124,6.257541731269304e-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/1,2,1.96,1779.3209575733144
3322,0.9956570738991276,0.7670698177928464,0.0631762307250737,0.3351281249937377,0.5932208630790229,0.0816074371554922,0.0113667378854023,0.0390532707595831,0.3253508475372977,0.4884014897831564,0.0202398209351513,1.0,0.6955633716781282,0.3570838855680144,0.2849944671534778,0.9492098079588404,0.0471704729462718,0.4668406733977756,0.0573193728560909,0.0797811348243332,0.9951952834147546,0.0434140743514815,0.0828691334453475,0.3933958315980184,0.1998095230677367,0.0202246312116206,0.0608288198573343,0.413259230913846,0.1254547754552367,CCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)c2)c1=O,2,2.479834341,1850.0000013604065
3323,0.5736514984580128,0.942441277829606,0.0420950533462657,0.030139020325727,0.4587145474718497,0.0416530451411508,0.1361839590841435,0.0290045056637454,0.3454480003189125,0.4309286930225459,0.0590829900534157,1.0,0.752095869103397,0.3587509110484965,0.2140645062533306,0.842028066655465,0.0249243029841416,0.5236585043015173,0.054356064007471,0.0507703348022055,0.8553292830563681,0.0551827771758102,0.0563379746799154,0.086285374076197,0.071686106072974,0.0739388593192005,0.1745682853996082,0.4878885454869935,0.1206997305958254,CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,2,2.226264725,1927.0000012481282
3324,0.5765177015840408,0.7668968306814615,0.025127179872919,0.3194018033392768,0.4569805929430414,0.0118621935246749,0.0095365201907129,0.0221368770507047,0.3488620947986056,0.4201407379524317,0.0394734512273189,1.0,0.6123709832450348,0.3584686462069675,0.1978653563774902,0.956392793866102,0.0,0.4676370768807848,0.0227977227420484,0.1049897054392709,0.8558455244553245,0.0282756575722847,0.0325587458393417,0.1414133042128233,0.0573109837035973,0.0078247811925409,0.0348150431979709,0.4879703244153927,0.2055585847181979,CCCNC(=O)Cc1cnc2cccc(C)n2c1=O,1,3.015877582,249.9999998213784
3325,0.5740544192540014,0.7412902665998942,0.0080405392030721,0.1184836299491453,0.4531399838774864,0.0118621935246749,0.1356452106286874,0.0225272746260444,0.3491173792287306,0.3626119443916321,0.0862259580373846,1.0,0.5324357882742929,0.3572763827651915,0.1572323696325104,0.8493839353730138,0.0,0.5086790040713698,0.0163826080709757,0.0780305090196669,0.8556500020146128,0.0063445084526332,0.0197207843658147,0.115350165534334,0.0299713482818298,0.0069812980203296,0.174501698123736,0.4880208149356009,0.0710647863473901,CCC(C)N(C(=O)SCc1ccccc1)C(C)CC,3,1.44630256,9999.999996424482
3326,0.5772891227068937,0.937422669865966,0.0815693105564242,0.0312694560140315,0.5004394080091443,0.0836879647390972,0.1357456379057907,0.0652016766478398,0.3487732932857408,0.5314671301650333,0.0363019469481683,0.7822481574243236,0.7925875433250934,0.3598676393353773,0.2219716633734504,0.8696085247729705,0.0441984928101157,0.5044508773956786,0.0775309351484347,0.0,0.8557445293316692,0.0798784374079294,0.0885416348613836,0.0645093520262892,0.145825207000516,0.0331799624958837,0.1650846322654325,0.4879595823961977,0.2642228342927066,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,3,1.322127238,17299.99999912458
3327,0.1390063133862442,0.7571790314487116,0.0,0.2787448882741581,0.4158715312606946,0.0,0.0108982423503722,6.257541731269304e-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)CC2,3,1.435328255,7500.00000239934
3328,0.5734049511191783,0.7143202839410485,0.0206021496862566,0.3222576852136973,0.4144234112673308,0.0,0.0113716157488554,6.257541731269304e-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)cc1,1,2.686594653,408.0000000706
3329,0.4417513443341669,0.9368044829668276,0.0750331558423563,0.2533221394852126,0.4908653907193344,0.1362312272635344,0.0067418823791982,0.1167973232154714,0.3524456209616914,0.3931504389690997,0.0809607327081015,1.0,0.588443396430838,0.3613568522418812,0.1531642193824905,0.9697929786376408,0.074072244301235,0.5261440735204929,0.0680770819489592,0.0,0.8548190299033979,0.0688364136259678,0.0669850244297329,0.0833481614507303,0.1380968484195996,0.0289304466609939,0.0348481088704422,0.4881021226484798,0.0,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,3,1.5343596659999998,10000.99999038443
3330,0.5743187991996501,0.7655645587520257,0.0244897959183673,0.2814968156167248,0.6129510659515892,0.0703170081706861,0.0119853967760983,0.0586910910500323,0.3524454776997687,0.4590157275488675,0.0558197813367473,1.0,0.5608026360520082,0.3569652378967846,0.2174187614813569,0.9485769220822744,0.0,0.3795728065273904,0.0222194285303783,0.1344653596855494,0.8547901765862591,0.095809230441387,0.0547392873695179,0.7280081771035579,0.3901566918916254,0.0407017706501176,0.0348126451013957,0.4881249550800834,0.0601473403985658,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,2,2.4819576,1999.9999993105394
3331,0.581850464249343,0.7310714700869321,0.0427047249549674,0.3303687093322945,0.4804541227554413,0.0363302947025227,0.0111449560812563,0.0162986251499161,0.346850578932178,0.4296563133674426,0.0098403691026644,1.0,0.6936796679154892,0.3572421970588113,0.268115705431167,0.9500865918144876,0.0097736152339144,0.46839047076051,0.0387457121818932,0.1304942780773061,0.9953581061127008,0.0188198835219952,0.0495800609198514,0.1545313797366336,0.0191493215295859,0.012091962873991,0.0349794551590049,0.485227536951996,0.1722648379544038,O=[N+]([O-])c1cccc(C=NOCc2cccc([N+](=O)[O-])c2)c1,2,2.478938589,999.9999989897635
3332,0.5956543048208405,0.9411985456203866,0.0365248718304004,0.0305224794687033,0.4242713976086527,0.0326887160952503,0.1360995610811758,0.0450413722291191,0.3467423319229786,0.4276031146736112,0.0167114551997289,1.0,0.795788016854393,0.3637786888450268,0.213528312904652,0.8428180937858837,0.0097643157379881,0.5304023100067742,0.0462922720497117,0.0616637058756298,0.8557330652344326,0.0264495454546206,0.0576164417940511,0.0106559359215167,0.017271424783737,0.0222848866274277,0.1745551550806321,0.4879325392161265,0.3119547856700144,CCS(=O)(=O)c1nnc(N(C)C(=O)NC)s1,3,1.547088479,7499.999992404965
3333,0.575259383575754,0.7566708955147545,0.0224667946713117,0.1157415605174976,0.5399521397281325,0.0237243870493498,0.1357582047699619,0.0660291497428077,0.3489248901126848,0.3725896963368182,0.0569382194592989,1.0,0.6050785081979349,0.3569410897092412,0.1912721776860599,0.8479432459664761,0.0,0.4939012055894308,0.0305274689750543,0.1667220198191919,0.8558467213027655,0.1002671889322601,0.0479468490695928,0.268285101221991,0.0662542441886836,0.0827683691045204,0.1745136363881086,0.4879716182367954,0.1830804338613048,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,2,2.6904873460000003,869.9999994917285
3334,0.5747663534483085,0.9349707934160894,0.0,0.2272540363344199,0.2693948746824149,0.011091493833384,0.2091793599383026,0.0379716670044886,0.3524437865333862,0.3684194869863393,9.134120781371808e-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,1,2.944144872,189.9999998497623
3335,0.4422115345944313,0.9378568085038662,0.0140659949721886,0.0244090345698205,0.3815725530250108,0.0336788742236962,0.139144706328734,0.0382072357972742,0.3513572414759942,0.4585842735519627,0.0103079165089854,0.8707050950541859,0.6551077446643596,0.363778480041842,0.1466515775701601,0.8419564606163922,0.0067472271147498,0.538331097694539,0.0253731075232125,0.0873746114050403,0.8545907820003137,0.0,0.0386831339176718,,,0.0,0.1745784217877923,0.488120485677803,0.0,CC[S+](C)CCSP(=O)(OC)OC,0,4.398517502,9.80000000231935
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3337,0.5747140126070815,0.7148673976223818,0.005103030542964,0.3531789780675913,0.2987700250050758,0.0,0.0099751288877304,0.0051008047451051,0.3545202965712822,0.3001778515273801,0.0205244918101572,1.0,0.4883884173433666,0.3580683421859508,0.1784464103126765,0.9542548521614168,0.0,0.5255446685556736,0.0046299455828738,0.0520192371545402,0.7151696373995119,0.0146520146520146,0.0065440810225542,0.0511884289605477,0.0072535438822354,0.0046831970833925,0.0175676859330601,0.5354242169315655,0.1539752173012786,Cc1ccnc(C)c1,1,2.7289864980000003,199.99999995520875
3338,0.9965234626339968,0.9361520166422616,0.0200637383954551,0.2754051143252327,0.4684619889033188,0.032587057488373,0.0109806987420308,0.0149877504587259,0.3490443086579031,0.4659210303985516,0.009205005846731,1.0,0.7374807734117811,0.3572494645938037,0.2934104889276923,0.950103227113526,0.0171707549523163,0.5062990136023164,0.0182036960543093,0.0271096853185327,0.9966176105157952,0.0517474686818031,0.0439994882211737,0.1504352161365193,0.0596824975372054,0.0224877340249157,0.0608763272958926,0.4131884259334143,0.1994759779690183,O=c1[nH]n(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.445948078,1000.000000319195
3339,0.5764954035865386,0.748666763940047,0.0292404837783804,0.0579524945517933,0.4685955086746757,0.0229834874354669,0.1357082292972359,0.0332906215966983,0.3524411691455559,0.4005834205973531,0.0073150520623366,1.0,0.6884564072194843,0.3572462134139919,0.2558406571469115,0.8483965969646302,0.0110929921398446,0.2668131858467917,0.0265296959465526,0.0536485676304989,0.9948844194380002,0.0473665745241502,0.0393859987771889,0.152884449723909,0.0866576849488682,0.0191940857916925,0.1745091658764128,0.4882041201951737,0.1943439351031604,COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1,1,2.960091579,315.0000002300375
3340,0.5957044289744438,0.7288724019122307,0.0394346681446584,0.2884788861805896,0.4627459146506827,0.0362157852837298,0.008661076924549,0.047773814266957,0.3490896594462768,0.4770299504023361,0.0397479994135888,1.0,0.6466536618857461,0.3592324954316294,0.1554440005885097,0.960029996064674,0.0121067714058457,0.4301372626420612,0.0357788114437599,0.0572634389105794,0.8565254274033466,0.0094099417609976,0.051983355769409,0.0776817306982259,0.0191754998287492,0.0036275888621972,0.0348410550482868,0.4879412894461736,0.3215486299902907,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,2,2.138428407,2059.9999994399536
3341,0.5737016710529221,0.7521367958333428,0.0224826302975118,0.3304270129663903,0.403635107087295,0.047020697610018,0.0106979094463567,0.0202134105842296,0.3490402011120943,0.466112796478728,9.134120781371808e-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)Oc1cccc2c1OCO2,1,3.317294109,94.00000005996986
3342,0.4422951960687973,0.729948203054433,0.0140659949721886,0.3424419109625191,0.3868030667907602,0.0353011962482369,0.0109154376439629,0.0199628429480521,0.3491410334225379,0.4194710116159283,0.0103079165089854,1.0,0.5471564197897221,0.3572563180774303,0.1940822604968647,0.9500308394110478,0.0,0.3751010967890406,0.0127619834413893,0.0,0.8565410671482592,0.0094099417609976,0.01851883956376,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.0348413795013197,0.4879386965776424,0.0,CCOC(=O)c1ccc(OC)cc1,2,1.946131849,2040.0000017133873
3343,0.4422545017323025,0.7508198413816534,0.0147667214315406,0.2755663637880663,0.459919541895928,0.0244962839219488,0.0660274407364751,0.0112589689847476,0.3473584110152151,0.4042061089198613,0.0838774673998598,1.0,0.540537346963825,0.3568584234434968,0.2009285981343545,0.948027422398688,0.0059250464290919,0.5802257228555149,0.013397747885275,0.0219728006738215,0.8556559914164351,0.0469690843461599,0.0173484248636783,0.2592407979767955,0.1284971402685741,0.052740744934071,0.2040017857363086,0.4879529197329511,0.0,O=C(O)C1CCc2cc(C3CCCCC3)c(Cl)cc21,0,3.832476199,41.00000001817774
3344,0.5754619070136349,0.7647704936183894,0.0167105445475959,0.2949667664909519,0.5589032955465469,0.0,0.0660685092533301,0.01582522396623,0.3528718928373539,0.3784966352872357,0.0294397524574623,1.0,0.5773349822762212,0.3573197608572226,0.2703686800539729,0.9506963882169078,0.0,0.464359064390228,0.015161365636393,0.1201390541191457,0.7186739199747932,0.0602336867468977,0.0400666666572915,0.4521066848714927,0.1913477315872872,0.0253931220353811,0.2040105879311866,0.5352828522529016,0.1617135925186844,CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,3,1.751,8399.137195797712
3345,0.5736089603170409,0.7403198828418944,0.0188285595518517,0.3384312051506013,0.3902519394634645,0.0353011962482369,0.0107007108699314,0.0129009387924007,0.3473648190571635,0.45532233974929,0.0103079165089854,1.0,0.6428694789338636,0.3574262121636288,0.2292073956085981,0.9508912853138192,0.0,0.4199169021313463,0.017083026526104,0.0817094840792222,0.8556796335429344,0.0272792281255062,0.0257520072475894,0.0974463638374634,0.0349164124699611,0.0126407582727362,0.0348119211451181,0.4879967279441695,0.0953280256027941,CC(=O)Nc1ccc2c(c1)OCO2,2,2.253277413,1000.0000003259946
3346,0.9984389637468684,0.9786978099576602,0.0238167818048654,0.031074940526319,0.5276661952329196,0.2054865150046896,0.1359208081379157,0.0560492623168507,0.3454550743953259,0.5820061117508263,0.0693938025874741,1.0,0.7051147695832193,0.3611013897158515,0.3141377195834792,0.8463827598888675,0.0565667837754635,0.5595201888369974,0.024618810725382,0.0,0.998390931581738,0.0,0.1194301596344903,,,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,1,3.4626956680000003,171.9999999766943
3347,0.5742023416499815,0.7741620568328463,0.0791345830281676,0.2183044542147969,0.5583052800868363,0.1113911229576683,0.4201127241158169,0.1073452955530056,0.3471544872262732,0.400425178696586,0.0373287134157651,1.0,0.7368398983079443,0.3570610817711957,0.2353826791808875,0.8652740052512345,0.0554399593321235,0.5146104473893731,0.0717982794849229,0.1031717874629643,0.8560060512797796,0.0154075728370171,0.0899568574356505,0.1918782209598193,0.2846933504638422,0.0034008645583099,0.999973819317928,0.4879708611854905,0.113240489806968,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,3,1.91437431,10000.99999873663
3348,0.5775906119747785,0.7202308252723212,0.0248342207882182,0.2944553182751835,0.400200091132613,0.0,0.0660245342365031,0.0279008662533647,0.3524242363963365,0.3778831816707392,0.039656327758634,1.0,0.6359250286346697,0.3622026926283792,0.174259507557289,0.9744361206499372,0.0,0.5626438949871546,0.022531922918051,0.0550633054280542,0.722698705369998,0.0144410045370474,0.0391307898984812,0.0138713514545586,0.0345428495674741,0.0024334605870882,0.2040017839854589,0.5350171888684893,0.4471345214774286,CCNc1nc(Cl)nc(NC(C)C)n1,2,2.0286896640000003,2019.000002132027
3349,0.5739595092790573,0.9409523066315536,0.0147983926839406,0.0313042100632904,0.353263156349361,0.0208265225705754,0.4200766358014889,0.041431428046912,0.3457528168832938,0.3889191717544332,9.134120781371808e-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,2,2.173966067,2700.000001941464
3350,0.5755038244859552,0.7376073017354411,0.0133098438211365,0.2892737925666979,0.4375312339880196,0.011719501361781,0.0660273376246937,0.0258725069857828,0.3526665634654917,0.3387885801879222,0.0287893285198262,1.0,0.6118150833910098,0.3572438994230232,0.1937789938977416,0.9499056194945136,0.0,0.5067748298512504,0.0120759325443149,0.1081397432673269,0.8533599528848784,0.0167359490870049,0.0259402658602942,0.1499363478238038,0.0391923478606474,0.0146495638513971,0.2040017849669887,0.4882402934880935,0.1494606868848584,CCOC(C1=NCCCN1)c1ccc(Cl)cc1,2,2.46067452,874.9999995392959
3351,0.9965233159154094,0.9361520143558162,0.0284328668421781,0.275848677463378,0.4386278730561312,0.0447678512127941,0.066027253347207,0.015115935560684,0.3472834426991727,0.5039934057088338,0.009205005846731,1.0,0.8996585501235268,0.3573381397660557,0.3515475930629414,0.950589966285548,0.0279195478674366,0.5257664165146455,0.025796950485803,0.0,0.9966659332560944,0.0460554100217927,0.0545595898768613,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.2040017855746825,0.4131884088541659,0.2259048484627078,O=[N+]([O-])c1c(Cl)ccc2[nH]c(C(F)(F)F)nc12,0,4.430095006,9.865000009774878
3352,0.4394270230670918,0.9375292357181968,0.008008867950672,0.2666275167539524,0.4374658440910969,0.0126340903972739,0.0660677953561184,0.0052246875684245,0.3540847136602361,0.328045374408105,0.0185727532186544,1.0,0.5718786155655258,0.3569631663218799,0.2710256013750404,0.9485430331886874,0.0055595223406923,0.6071261613173755,0.0072663924857671,0.0439456013476431,0.7121887504539718,0.0219780219780219,0.0174927283029134,0.1595779029699106,0.0222338363809502,0.012091962873991,0.2040105756050099,0.4883122244572118,0.0,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,2.727793302,500.0000004557439
3353,0.5732454798636597,0.7033551402354553,0.0103010748431283,0.2862064288048536,0.3126549543831511,0.0,0.0068586183473512,0.006170181927118,0.3524240461507875,0.2069773644613326,0.0768121510003666,1.0,0.416060281409977,0.3611222332972769,0.077880862143254,0.969039612522035,0.0,0.725127040659759,0.0093460965140712,0.0264315859727644,0.4430006658999902,0.0,0.0056115491765071,0.0247752386431558,,0.0,0.0174248728695358,0.5357766467358999,0.1173633260171838,CCCCCCC(C)N,1,3.007,127.1804833863092
3354,0.4423062485829512,0.9349728939628762,0.0104119242265286,0.0228833988608033,0.4381442511201929,0.0235816948864559,0.6409945174422373,0.0207480615523883,0.3489958831413426,0.3897087202371591,0.113601613825705,1.0,0.5379384172419385,0.3610348858077657,0.1384658652409089,0.4901242316841675,0.0073289001142849,0.4054666036388833,0.0094466694204486,0.0280895348853616,0.8565148045701831,0.0,0.0244147160383048,0.0285041298671685,,0.0,0.2040115931074606,0.4879504309963459,0.0,COC(=O)CCCCCCCCCC[Si](C)(C)Cl,3,1.466753473,10000.00000823552
3355,0.5884635919938168,0.7455740118558919,0.0314218412874364,0.2828212885095604,0.5089851331244635,0.0235816948864559,0.0112513054276082,0.0290715585891207,0.3491271800782245,0.3718008787850776,0.0197823962175663,1.0,0.6122560118731653,0.357129477939446,0.2362032977884918,0.9496727974763702,0.0,0.375092972954878,0.0285088270684793,0.1026564339470801,0.8556572780866604,0.062466541644889,0.0394752088765792,0.257833055289864,0.1376319420119693,0.0263158569341418,0.0348070698522205,0.4880090007235236,0.2058171607619725,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,2,2.547,948.9405268112588
3356,0.996523621679738,0.9361527933031216,0.015305132722342,0.2753895243004896,0.5002565589355035,0.056168752374829,0.0113977637218301,0.0189950999335358,0.3491138896325175,0.4645347025893195,0.0269443222649808,1.0,0.6594327905685917,0.3570359184823306,0.258708189037559,0.9490127850612146,0.023585444103485,0.4089082803220898,0.0138862448591081,0.0308318529378149,0.9966182278536732,0.050037532958967,0.0360553261376233,0.2299959783420598,0.1368447954425626,0.0267665753486118,0.0608763451153965,0.413188339623155,0.0497631969185236,CN=C1OC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1,2,1.971031218,3563.000002255384
3357,0.9968862196137188,0.938021616216354,0.0104119242265286,0.2565267521576926,0.5178322034645813,0.0996181623593265,0.066027764395571,0.0123403846090867,0.3490542945646653,0.4773652264863896,0.049603759645097,1.0,0.7149091785165197,0.3570313621618054,0.2556835327619884,0.9489696996463464,0.074872082220729,0.416375381535795,0.0094466694204486,0.024338748829441,0.9968607052057192,0.1476152991068825,0.0583567852245877,0.0786559869037499,0.1952823456159668,0.1531449221147982,0.2040017899391142,0.413090160506068,0.0,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,0,4.16709544,28.500000006402097
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3359,0.5815769718250212,0.766065056796616,0.0438053009758704,0.2794732651201337,0.5141632417637179,0.0476055775685515,0.0118636021369267,0.0160477848566386,0.3468393630758444,0.4715277954798427,0.0285147803335563,1.0,0.6162297739129403,0.3565930129646675,0.2621352207589064,0.9466695664155336,0.0163447118317003,0.4070036623512649,0.0397442574666403,0.1070567009121306,0.9952019559784602,0.0337867379934499,0.0424619490829231,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.0349663147244759,0.4852840667595635,0.0485276125607623,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,2,2.8380631480000003,513.0000003498926
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3374,0.5748643861992278,0.9378806238311038,0.0269680714186741,0.0242834550018352,0.3683718712999875,0.0468402356946649,0.1391547941619617,0.0385636676793613,0.3513573259832589,0.4535134957489825,9.134120781371808e-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,1,3.0277470189999995,200.0000001973253
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3405,0.4429318372759321,0.7504764821941495,0.0171697777073972,0.3314646728818312,0.3620439320990506,0.0354438884111308,0.0111397428076592,0.012131138249959,0.3489242325067528,0.4484299029990092,9.134120781371808e-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)c2ccccc21,2,1.641046234,3385.0000010338185
3406,0.4421541014287196,0.9378569754812828,0.0140659949721886,0.0293743500696958,0.3359598030778676,0.0336788742236962,0.1357855369066354,0.0196491543648476,0.3514707009987518,0.4201476846579511,0.0307410671113289,0.8764911413849085,0.5802903161838924,0.3637467110113286,0.1160840066671958,0.8682963933541764,0.0075394442534882,0.5279602591287578,0.0162856270541118,0.0269568595487852,0.8545973811079888,0.0,0.0257989962295032,,,0.0,0.16508096402932,0.4881262280204154,0.0,CCOP(=O)(CC)OCC,2,1.853162721,2330.0000015692935
3407,0.5740561338786694,0.7582866150970718,0.0116946099487321,0.2862818855292628,0.4553268815211846,0.0235816948864559,0.0660245832238644,0.0319516551792364,0.349013893903251,0.3629571859018586,0.0491308074672149,1.0,0.5792850205469687,0.3570083020391143,0.1700699532870398,0.9489264729922384,0.0,0.490587288020208,0.0106104416228156,0.0311036371654511,0.855662658950715,0.01366484520812,0.0249563569444617,0.1456520767934347,0.0708467183398627,0.0052359735152472,0.2040017847898479,0.4880091345741238,0.0725355780643394,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,2,2.008966065,2779.9999994693167
3408,0.6089365451772093,0.7154193396326343,0.0215602050713592,0.1184429190894269,0.4017881087980414,0.0,0.1356453850446117,0.0209112037520088,0.3548201445272045,0.3369437966387571,0.0158038869754486,1.0,0.7531487387354145,0.3574705797101896,0.2996503407299899,0.8493239729712351,0.0,0.6163229783425639,0.028648910759505,0.0433893516920389,0.7353748694333104,0.0188507852378826,0.0391431197991303,0.0879561953891754,0.0140064392381388,0.0094874144027561,0.2040017860874133,0.5229658383791038,0.3566074802874572,Clc1cccc(SCc2nn[nH]n2)c1,2,2.013013513,2200.0000012519527
3409,0.4423049848841502,0.7121066158463554,0.0104119242265286,0.3247407428595315,0.3558880310832987,0.0235816948864559,0.0109356580718266,0.013284044807376,0.3490405585395104,0.3976412731239607,0.0095658209163945,1.0,0.5286706772879272,0.3572493989538786,0.2036746680575554,0.9500567553057804,0.0,0.4058576125769939,0.0094466694204486,0.0,0.8565146164355949,0.0063445084526332,0.0118904961104283,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0348405990157943,0.4879505225126411,0.0,COC(=O)Cc1ccccc1,2,1.763806996,2586.999998270198
3410,0.9965233634120664,0.9361524653754107,0.0284328668421781,0.27584916952655,0.4487526131662313,0.0447678512127941,0.0112772303043202,0.015115935560684,0.34726929011013,0.5028959784359134,0.0296381564490745,1.0,0.8015830143476438,0.3568871450301722,0.2615470855440295,0.9484718355410764,0.0224437502141896,0.525125819651453,0.025796950485803,0.024338748829441,0.9966660896597408,0.0465858899576419,0.0486495649607921,0.042623743686067,0.1100425340609896,0.0135230294167005,0.0608763245970949,0.4131883840206481,0.2133015886520415,Cc1cc2[nH]c(C(F)(F)F)nc2c([N+](=O)[O-])c1C,1,3.587538412,67.00000003187877
3411,0.5741897935346592,0.7401693428227987,0.0164571745283952,0.2785883145770123,0.5127500344982541,0.0235816948864559,0.0112090060028967,0.0380224774837084,0.3491401817201606,0.3732975385443738,0.0563790003980231,1.0,0.5343740276179356,0.3572200283888326,0.1810320263512977,0.9499612577472965,0.0,0.3750954418761216,0.0149314847075303,0.0756512682015746,0.8556614571293609,0.0322767574647312,0.0260627321292522,0.2721040826885359,0.0612151041700302,0.0261415541241686,0.0348070645231181,0.4880090698176815,0.1002582917191269,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,1,3.79125716,56.99999998756161
3412,0.5736092968215802,0.941267673350652,0.0286901957679288,0.0305696729415339,0.44682701335444,0.0444082174570313,0.1359640919630547,0.027037751869746,0.3468420487751231,0.4404097571637637,0.0103079165089854,1.0,0.6845194335707805,0.357451472962054,0.2329467200417848,0.8450728113175644,0.0156276972326558,0.3782370373817587,0.0290404267164741,0.024880933399369,0.8557538971663953,0.0248761467971278,0.0381338991956023,0.1033144414523145,0.0456588129002588,0.0205847562535695,0.1745494774911317,0.4879308367202595,0.0702985898015628,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,2,2.05779285,2339.9999984385686
3413,0.5732470433595298,0.711622385820905,0.0183099427938003,0.3565667751687919,0.2987411711330998,0.0126340903972739,0.0106897657517731,0.0052246875684245,0.3544878623437216,0.3405982981642549,9.134120781371808e-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)cc1,2,2.261961865,596.9999997076753
3414,0.5747338081339535,0.9363758316339458,0.0323442665135889,0.2524702834266119,0.4891922603687855,0.0592747891894864,0.0098956332266119,0.0316552345489074,0.3417427440847738,0.4191287924566148,0.0591645062370716,1.0,0.5754744106116029,0.3582867059641417,0.1645456112588301,0.9550058439068008,0.0229142818520966,0.4063420664863455,0.0293457373251198,0.0280895348853616,0.8566828093576877,0.0178018251803365,0.0370457950063098,0.1070298751812797,0.115246899182363,0.0055535885681167,0.0348551091887418,0.4877168874934285,0.0548404807334152,C=CCONC(CCC)=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,2,2.155616804,2260.00000130408
3415,0.4422703485937116,0.7141240539023574,0.0104119242265286,0.2844130077074008,0.4292453120089603,0.0235816948864559,0.0098323094877202,0.0127756549743119,0.3490755665165787,0.4120014475610487,0.079597656839415,1.0,0.4577828898245734,0.3583694384383338,0.1259163056499501,0.9555135659263956,0.0,0.4140194797393547,0.0094466694204486,0.0265811120099755,0.8565201285061488,0.0,0.0123753209646865,0.1010989546178396,0.0183156671414398,0.0,0.0348392936470116,0.4879542939371718,0.0,CC(C)=CCC/C(C)=C/C(=O)OCCC(C)C,3,1.678283414,5000.000000834851
3416,0.5736066741494172,0.7154314893332534,0.0115204180605316,0.2289927079785106,0.3985792117928707,0.0118621935246749,0.2091795187600679,0.0126500513786984,0.3491295864905433,0.3571894487943964,0.0103079165089854,1.0,0.6165700211436602,0.3570768024093362,0.2316263500766238,0.948928643822504,0.0,0.5559526690664852,0.0104523984842226,0.0747798928556359,0.8556433362131028,0.0125062767852494,0.0180240110468038,0.1157163352470655,0.0140064392381388,0.0060459814369954,0.5908965424325433,0.4880208407606352,0.0856725265002233,CCNC(=O)/C=C/c1cccc(Br)c1,2,1.757961381,4436.999998729194
3417,0.5751688972860316,0.7438786112762709,0.02182545181021,0.2922222732896959,0.4158314885031553,0.0227906934468565,0.0660659059695811,0.0170162918828072,0.349029517978442,0.4088534415166441,9.134120781371808e-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)ccc2o1,2,2.38928129,1000.0000001561467
3418,0.9966831802986966,0.9361868766590492,0.0354401314356974,0.2748964932113387,0.5125500438577106,0.0786733499294639,0.0110827463822252,0.0171407645688189,0.3468509032879188,0.4991805197973625,0.009205005846731,1.0,0.8172591147354659,0.3572030010693234,0.2971750325656095,0.9499580482600553,0.0555553718673629,0.5046030080882309,0.03215459492466,0.0839096175617474,0.9968580800301304,0.0263181798854144,0.0720615255989943,0.161053293552056,0.1048211832590887,0.0097704595929938,0.0608864018367734,0.4131090596994453,0.1495728902415508,CN(c1ccc(F)cc1F)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F,1,3.178660459,249.99999973414867
3419,0.4421834057276455,0.9378558676257808,0.0140659949721886,0.0293746077034157,0.3168551800567042,0.0336788742236962,0.135785529290052,0.0201575441979117,0.3513620089621612,0.4200224646628535,0.0205244918101572,0.8773646502435236,0.5958116269835413,0.3637467146133198,0.1189905403747773,0.8682963141890542,0.0075394442534882,0.5263984660694696,0.0162856270541118,0.0580604967142364,0.8545940002221847,0.0,0.0253962641804784,,,0.0,0.165080963636412,0.4881233203203086,0.0,CCOP(=O)(CC)OC,2,2.182214865,1000.0000006160232
3420,0.4430766115504965,0.9378641201113956,0.0281319899443773,0.0307407693398611,0.4308814070378839,0.0684527993982385,0.1357304747820371,0.0261332512556642,0.3490783375973295,0.5700425642133142,0.0409576424125007,0.834114673292201,0.6135080558305129,0.3592305475795652,0.1522136236561982,0.8698215162512261,0.0136897428919839,0.4138368518374955,0.0290476104955011,0.0,0.8566456340028985,0.0,0.0448622062856369,0.0359778344854748,0.0072535438822354,0.0,0.1650821897986502,0.4878812449219096,0.0,CCOC(=O)/C=C(\C)OP(=O)(OCC)OCC,0,4.083,21.99160833159322
3421,0.4423682500180157,0.709890012530891,0.0208238484530572,0.3221150254710806,0.3505428552765658,0.0471633897729119,0.0060500918964261,0.0324878368891559,0.3472780356004442,0.409029009556994,0.0197823962175663,1.0,0.5653938957419178,0.3617310632540981,0.149425523764826,0.9713713425082608,0.0059250464290919,0.4138019011575724,0.0188933388408972,0.0311036371654511,0.8565964025313567,0.0,0.0240572416773606,0.034874270678358,0.0072535438822354,0.0,0.0348467416709161,0.4879095811865348,0.0,COCCOC(=O)CC(C)=O,3,1.329517201,7499.9999951269365
3422,0.4395912782382667,0.765556022799705,0.016017735901344,0.2286614272730616,0.4040748767925634,0.0252681807945478,0.2092161331528672,0.0103867997195363,0.3543527718016123,0.386953058906111,9.134120781371808e-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)ccc12,2,1.997227973,3200.000003450732
3423,0.4405421862363265,0.9349720873917104,0.0276806745976761,0.0291837431176842,0.3817201132873977,0.0465453906170277,0.6409700310564466,0.0304314286008095,0.3524240448421155,0.6676978380786956,0.0584224106444807,1.0,0.5671235046169265,0.3607715861755343,0.1302895131167216,0.4909404799137097,0.0089808708801662,0.5304411511792807,0.0251144914782421,0.0289035036829259,0.8531434042702405,0.0,0.0301773728883392,0.0451049125951579,,0.0,0.1399306255376335,0.488293929465983,0.0,CCCCC(CC)CO[Si](O)(O)O,3,1.318708387,10000.999990333916
3424,0.4413919602404859,0.512079667111259,0.0067578534808685,0.3000886764487525,0.364918723312859,0.0118621935246749,0.0084844110121642,0.0064171610508044,0.3415588701588151,0.3118646348210855,0.0758871788764607,1.0,0.4323979238298481,0.3595032417569245,0.1156962358123661,0.961084313152498,0.0,0.5330618072200449,0.0061313553995079,0.0280895348853616,0.8546093950655185,0.0,0.0056714157940759,,,0.0,0.0348049547042996,0.4880212467399089,0.0,C=CCCCCCCCCC=O,3,1.35097124,7499.999999192806
3425,0.5735988656324837,0.742503706942509,0.0151744888061917,0.2675323807292438,0.4376374421657613,0.0235816948864559,0.0110103364403667,0.0260076476600507,0.3490553437318852,0.4042413065736269,0.0461624250968514,1.0,0.5423486023988993,0.3572099638332801,0.1714867747440272,0.9498638385924748,0.0,0.4062032672033779,0.0137677125051633,0.0264315859727644,0.8565172173054848,0.0103605389184842,0.0187516371754574,0.1602176447867623,0.0615483608011545,0.0226892185660714,0.034840634660457,0.4879503536192556,0.0747271581835295,COC(=O)C(c1ccccc1)C1CCCCN1,1,2.8032691510000003,366.9999998875393
3426,0.4407160135532504,0.9361169877166624,0.00730814149132,0.2377065331245203,0.3580640561145644,0.023439002723562,0.0665539629734839,0.0290481011501618,0.3524413545089709,0.3930269725270006,0.0239759700088631,1.0,0.7419433683475076,0.362690403833407,0.3058869751567584,0.9762387078576868,0.0100078064417529,0.5239837987503946,0.0066306280418814,0.0,0.8540548106397347,0.0265298193667373,0.0358587421792231,0.0329918196889288,0.0072535438822354,0.010321135910023,0.204035124120218,0.488202654299291,0.0,ClCC1COC(C(Cl)(Cl)Cl)O1,2,2.380053781,1000.0000009682688
3427,0.996739453083004,0.9413605822248208,0.0462954531958273,0.0315683468562693,0.54998754098061,0.1102967891365403,0.135912805275338,0.0559157485205378,0.3467572525525088,0.4788964168384766,0.0259100182275893,1.0,0.8636721216311356,0.3572589277984095,0.2629376641348345,0.8463975427110296,0.0510076857069051,0.3824700026682995,0.0450135593829133,0.0,0.996745632205364,0.0505570734648445,0.1015925348709847,0.1233541303953494,0.102157083502734,0.0156779393856604,0.174549965433959,0.4130783779610575,0.2052475047553149,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,3,1.809222922,7499.999994636507
3428,0.5788544147344867,0.9414257307667232,0.111300698747006,0.0320192726506622,0.6608968155329105,0.0894491980830705,0.1359586655424618,0.1076780005707215,0.3449566427629495,0.4606620157074174,0.0145387629168595,1.0,0.713383203169413,0.3568426020068798,0.2373977379157075,0.8461013239669052,0.0298045866342459,0.5032713221637809,0.1070023886065263,0.2184508783836856,0.855354277168718,0.0594150811985031,0.1426741135641372,0.510413463844401,0.1972724565194569,0.0293014642453304,0.1745611111063483,0.4878236837962133,0.2611836616155505,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)n1,2,2.631924474,1999.9999993977335
3429,0.5807073736228523,0.763567331008957,0.041125121241513,0.2666622150974043,0.5213787334548146,0.0586161230805407,0.011231486788457,0.0416881789438296,0.3488643381160209,0.427364853610622,0.0586969588307505,1.0,0.6394399932197488,0.35703736168807,0.2139449931542186,0.9491943056060652,0.0235981494225823,0.4061767484774635,0.0373125482660153,0.0757997989324356,0.8588201866127383,0.043888557135625,0.051343502478298,0.1178598426433358,0.2966319294294319,0.0140782692714576,0.0349122568448048,0.4858449241400815,0.1412108326880238,COC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,2,2.092712459,3000.000001358709
3430,0.5740452442055204,0.9377617275578716,0.0092915536728755,0.2486100545970755,0.5020585217006527,0.0126340903972739,0.0115622005387162,0.0295175322094996,0.3545132001893616,0.3354581638655906,0.065853480106604,1.0,0.4798769654801361,0.3568892888796303,0.1822479024945957,0.9482720177564092,0.0,0.5406433750907875,0.0084301646881341,0.0550633054280542,0.7123286609364202,0.0526565975499189,0.0134142998276071,0.2608738222768423,0.0686653747585148,0.0267415385354124,0.034735425089636,0.4883120739144724,0.0589891436234064,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1,1,3.552889835,89.99999998399338
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3441,0.9958092084621676,0.959987875430232,0.0392446406302579,0.2341219313155149,0.5702240104952221,0.1051038800488905,0.0108386855540387,0.0654524167347295,0.3471524526980076,0.4060954339212463,0.1318873330992773,1.0,0.5965348011978284,0.3575751012192111,0.1898098463156873,0.9515813819730912,0.0816352022256616,0.4192285219340053,0.0356064007471129,0.1035576056113457,0.99529119149961,0.1541832013503886,0.0552708156612153,0.2319000190334316,0.1306239667025729,0.0846477019788643,0.0608378391082433,0.4132079073738024,0.0,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,0,4.548065485,14.000000004598162
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3478,0.5884531384078933,0.9413852688543292,0.0594627763811635,0.032020908882502,0.532970227556164,0.0760432108131976,0.1359581050670459,0.0379060917071796,0.3449564976612433,0.4662120729229387,0.0277482026646801,1.0,0.7310729804828384,0.356792919826788,0.2702657441948653,0.8460967216666976,0.0412238699612198,0.5422640121236125,0.059970187317038,0.024338748829441,0.8558642147666148,0.0413080119472276,0.0676101340556984,0.2324513821939313,0.1551142342632744,0.0143989271669299,0.1745610803196885,0.487823683753856,0.0888037945445942,Cc1ccc(N/N=C2/C(=O)C(S(=O)(=O)O)=Cc3ccc(S(=O)(=O)O)cc32)c(C)c1,3,1.275212858,23160.000025875088
3479,0.5759120919963803,0.7391798342109024,0.0113541439854312,0.2275168065426423,0.2764992474443263,0.0,0.2092177523156245,0.0101390340728975,0.3543473061418574,0.3513436676608723,9.134120781371808e-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,2,2.65489047,500.00000032589134
3480,0.58158168299675,0.9389855838006296,0.0256695500702705,0.0205626223405583,0.4576606174066249,0.0345652543005936,0.1429084617741403,0.0229927234490078,0.3472978766005672,0.4341282776234757,0.0302735197050079,0.8857448000023048,0.7600719155771061,0.3572407810415864,0.2191781210460213,0.8270244267279786,0.0114799567110164,0.4386769819862437,0.0383398286668701,0.134679952363953,0.9952013318158482,0.0274099643283567,0.0523772683794448,0.0979636616828622,0.0239506741958061,0.0138395559296488,0.17483464164418,0.4852863205804744,0.136417527415106,CCN(CC)P1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.304335395,149.99999996457393
3481,0.9956564170482982,0.7478145956035267,0.0184524634296007,0.2903862889131129,0.4906115407920399,0.0463062409072552,0.0660274612195283,0.0253631309356977,0.3488648510105807,0.4201438349861126,0.0192231771562905,1.0,0.68272547767642,0.3572652348157671,0.2531529079166681,0.9501212076184434,0.0235595616841963,0.4075737822733407,0.0167417970223235,0.0492196822288101,0.9951933548988984,0.020597102299143,0.0369080908100127,0.2020899033844063,0.1046176188081829,0.0122172715355769,0.2040017875389249,0.4132595419014361,0.060571890963169,COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,2,2.446850297,1200.0000002268946
3482,0.5746754436765709,0.938887821204391,0.0184207921772006,0.2535138872138397,0.4925558482486171,0.0473072791171139,0.011047183805224,0.0494419711590235,0.3491224164491533,0.4348277853998508,0.0647355087626469,1.0,0.5289159394228141,0.3572007871502982,0.1574078358226375,0.9498062280117392,0.0114845687697843,0.4229555280585895,0.0167130619062157,0.0539789362881981,0.8565542364113603,0.0434812711973677,0.0258726792491377,0.1896913971083925,0.0345428495674741,0.0761868992664986,0.034841295343219,0.4879404458985232,0.0597490014738289,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,2,2.652377289,708.9999993276069
3483,0.5732555389130691,0.7399522068248173,0.0287218670203289,0.3383547690732827,0.3996697022692002,0.0362157852837298,0.0111722476915894,0.0183833551606811,0.3473140332057789,0.384975803147573,9.134120781371808e-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,3,1.410950354,7500.000008057804
3484,0.5815826857373343,0.9352119205985796,0.0324274035511391,0.1195369991067923,0.5126387882456503,0.047481989972658,0.1355939943902425,0.028337525230673,0.3472539799908153,0.4740620718893077,0.04548751908293,1.0,0.677410730226226,0.3572206597426691,0.2396708523042953,0.8506985147313099,0.0109348699261143,0.3877962315723865,0.0385086474740036,0.1577544522947675,0.9952018725519944,0.060880343077575,0.0511627313078979,0.1646983410049139,0.0581825000111834,0.0354513417121665,0.1745021819021743,0.4852851327061666,0.0993770302437704,CN(Sc1ccc([N+](=O)[O-])cc1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.17541671,25.000000025013733
3485,0.4414260659928715,0.9354250649896868,0.0104119242265286,0.265990489007889,0.3403995769671417,0.0235816948864559,0.0090554886985525,0.0120791795253524,0.3418418939114825,0.3711857175843976,0.0477382879369879,1.0,0.5152304521268286,0.35896672469773,0.1556474179047399,0.9583550601855448,0.0055595223406923,0.3851301035734934,0.0094466694204486,0.0,0.8546600245971199,0.0171752618554188,0.0122706999884834,0.0307023477131375,,0.0064127317095412,0.0348070785271374,0.4880091348303053,0.0,CC1=COC(C)(C=O)CC1,2,1.755757145,2459.9999985285945
3486,0.5769656955935936,0.9349875735325724,0.0094182386824758,0.2432740033504438,0.2419520091259402,0.0,0.0665449536602842,0.0038963932591804,0.3253728647668773,0.390476438804376,0.0056875572180734,1.0,0.5686047385017109,0.363265009529007,0.5735772680371458,0.9797689535713882,0.0037644165305748,0.5225932750015605,0.0085451051525655,0.0,0.7230942637163809,0.0,0.0219915663907375,,,0.0,0.2040281720143055,0.5348788563098503,0.1736649065776384,N#CC(Cl)(Cl)Cl,1,2.761591092,250.0000000619974
3487,0.4399652539063294,0.7270291692626087,0.0049605099071636,0.2751805619952516,0.2190343830754675,0.011719501361781,0.0061372348819797,0.0124033920325368,0.3544343252530378,0.2941629264645505,0.0385383564146769,1.0,0.4827784193909291,0.3617763144376907,0.1098317937321033,0.9722019304485644,0.0,0.5088323657464344,0.0045006375603886,0.0,0.8535070972770734,0.0,0.0061754464790432,,0.0145070877644708,0.0,0.0347536443989352,0.488243497665874,0.0,CC1OC1C,2,1.525538967,2150.0000013363606
3488,0.3475421677693302,0.957051889749954,0.0,0.2266313470230049,0.2971241360767507,0.0,0.0666968425689499,0.0077302111010481,0.3522903059842364,0.3816658069375221,0.0112837732283332,1.0,0.3161410713932647,0.3640702105831978,0.6350466802920867,0.98048058806932,0.0075288330611496,0.7332936235115495,0.0,0.0,0.5841388946645932,0.0,0.0330186565877417,,,0.0,0.2040545814591126,0.7958595470824334,0.0,ClC(Cl)(Cl)C(Cl)(Cl)Cl,3,1.587520221,6120.000001837837
3489,0.4424135469794665,0.7432468579581741,0.0504562639798887,0.2585181011645597,0.3879157823126941,0.0867521468728255,0.0065421753168087,0.0629475447431509,0.3473068289140781,0.4445536323085754,0.045400550905383,1.0,0.6042011117545562,0.3613377032209522,0.1749660601082902,0.969633670910316,0.0364032727270246,0.5458826626492105,0.0457786318492842,0.0,0.8556776819074381,0.0182534351379825,0.0412055465077724,,0.1174785285572153,0.0057002059640366,0.0348522889591356,0.4879099564707284,0.0,O=C(O)C1OC(O)C(O)C(O)C1O,3,1.413051525,7499.999997817736
3490,0.5749394369346603,0.7417564802599529,0.0284130723094281,0.3377861600454566,0.4029552775040158,0.0,0.0107059340125607,0.0101390340728975,0.3490453524090574,0.4267329413231985,9.134120781371808e-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,1,3.264,101.931985617407
3491,0.4414800975539297,0.7403157911289739,0.0140659949721886,0.3381487669046606,0.4028993257209665,0.0353011962482369,0.0111864907639536,0.0127756549743119,0.3473616592893767,0.4551844533923204,0.0103079165089854,1.0,0.5522321173152182,0.3570536381982061,0.2377075561552503,0.9490426283209216,0.0,0.4198525609978077,0.0127619834413893,0.0,0.8556766480635851,0.0272792281255062,0.0191589122701611,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0348118413813585,0.4879971454378623,0.0,CC(=O)/C=C/c1ccc2c(c1)OCO2,2,1.6769999999999998,4001.3445168670414
3492,0.4422689917596727,0.7078140150284686,0.0104119242265286,0.3109208539417651,0.3133655797735309,0.0235816948864559,0.0059378645506686,0.0127756549743119,0.3490255823116599,0.3892828053127001,0.0489479309358998,1.0,0.4928210976876827,0.3619091978302948,0.1117964503739083,0.9728152640280492,0.0,0.4102353570414639,0.0094466694204486,0.0280895348853616,0.8565171804813744,0.0,0.0121846750061804,0.0233287394257254,,0.0,0.0348392532955433,0.4879544107004121,0.0,CCCCOC(=O)CC,3,1.340854294,5939.00000073726
3493,0.5815750211344046,0.7459459763385956,0.0170787228567469,0.2962812298389218,0.3575046308747952,0.012180793724421,0.0660676408444206,0.0050394769050991,0.347341258914426,0.4442243440879806,9.134120781371808e-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,2,2.2399412130000003,1104.999999050843
3494,0.4399856007032965,0.9355238985642756,0.011662938696332,0.2566987048389077,0.42326481005128,0.0243535917590549,0.0084981963653262,0.0237359124912607,0.3525006528110224,0.2864896899990707,0.1063439055599248,1.0,0.4455320945244301,0.3596494258066444,0.103669916082806,0.9617886939179088,0.0055595223406923,0.4969282932910004,0.0105817065067078,0.0,0.8537142862984551,0.0163520205682701,0.0121272955384324,0.0571513795302558,0.0145070877644708,0.0157079205457417,0.0347572294395203,0.4882128755788492,0.0,CC(OC(C)(C)CO)C1CCCC(C)(C)C1,2,2.057620466,2000.000001681153
3495,0.5755041559399048,0.7375815468730569,0.0169639145667966,0.2829923483071008,0.4476435801722864,0.023439002723562,0.0109459265927034,0.039230103267135,0.3524355013245622,0.3391375954725245,0.0283217811135052,1.0,0.5709848165826688,0.3572462355292811,0.1674744758355924,0.9500429793065728,0.0,0.4941782690177593,0.0153912465652556,0.0886388603036668,0.8535137947327792,0.0145902112202397,0.0264668806294817,0.1399867238055311,0.0391923478606474,0.0140060936454184,0.0347648044609686,0.4881801945013203,0.1420851670268222,CCOC(C1=NCC(OC)CN1)c1ccccc1,2,2.45301414,875.0000000271216
3496,0.5757760761904278,0.934999849032843,0.014216433421089,0.1184681405267234,0.4748677112639694,0.0118621935246749,0.135645158236808,0.0339840668210674,0.3491023194567128,0.3991907736728667,0.0682626434156917,1.0,0.5970840839693837,0.3574512134910085,0.1788148455144346,0.8494059448419536,0.0,0.519081261718267,0.0219859557120022,0.0513125193721335,0.8556655694353925,0.0191573503850823,0.0341253761555891,0.0886640636928133,0.0345428495674741,0.0164060503477747,0.1745016989059866,0.4880203885502066,0.1914326186887527,CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C,2,2.143,2197.5353198429616
3497,0.5740619784104648,0.7530620651129316,0.0147983926839406,0.2581549462699387,0.4693313616466189,0.0237243870493498,0.0098972855756179,0.0235747764427459,0.3489249389412815,0.3699895690701495,0.0678968903530615,1.0,0.5156811482653716,0.3588809551380914,0.1561433050242082,0.958014769024234,0.0,0.5229443160559011,0.0134264830013828,0.0286317194552897,0.8558444903907421,0.1109717623596099,0.0193631362592451,0.2126402060451624,0.1426703024635111,0.0863792684550314,0.0348149975040104,0.4879716182367953,0.0696737277493956,CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O,2,1.992793289,2799.999998222004
3498,0.5885208070514734,0.746194400900098,0.0198618341614046,0.3326957256744843,0.4553070855683643,0.0,0.0112411262816076,0.0159128909968641,0.3544816749890367,0.3488141876590143,0.0409576424125007,1.0,0.5380545884154228,0.3569894353722656,0.1973274369694719,0.9488188334577482,0.0,0.5389201558186947,0.0180205096891219,0.074157852501456,0.7199135266510815,0.0277486717965912,0.0268001830489334,0.1024046731181011,0.0674876298351431,0.0091875655461438,0.0183588751428322,0.53029415487438,0.2655072009717902,CC(=NNc1nc(C)cc(C)n1)c1ccccc1C,2,2.6852502410000003,524.9999998916165
3499,0.5740479993902332,0.7516532509983297,0.0085908272135236,0.2854711681566098,0.5532310348605862,0.023439002723562,0.0118177755694801,0.0138657597339222,0.3527224938340956,0.3525996090417987,0.0282301094585504,1.0,0.5007259796259682,0.3568920224493804,0.2299243920354186,0.9483041402787404,0.0,0.3750570256975664,0.0077944002442484,0.0535126528546587,0.8537617024876685,0.0453941662638755,0.0207989404321336,0.4570732672775926,0.1091076292543537,0.0322693466179909,0.0347649281645585,0.4881801317798399,0.045023811562627,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCc2ccccc2)cc1,2,2.624838791,1000.0000004397876
3500,0.4423055425833608,0.7078169560787415,0.0104119242265286,0.3006314892087991,0.4054766471647938,0.0235816948864559,0.0088984208670641,0.013284044807376,0.3490247709164443,0.3896347324941619,0.0861037541776324,1.0,0.4594845966091582,0.3591415925097838,0.1169609309652168,0.959315484968948,0.0,0.4054707372644195,0.0094466694204486,0.0280895348853616,0.8565146852370185,0.0,0.0118539622038805,0.0285041298671685,,0.0,0.034840617688895,0.4879504620530679,0.0,CCC=CCCCCCCCC(=O)OC,2,1.887526905,2751.000002815601
3501,0.5740565903737191,0.9380595662428368,0.0381242700766048,0.031267349629971,0.5573026976752493,0.0702819774692243,0.1357457955860648,0.052359155299072,0.3488218360162501,0.5314990094376277,0.0848941111787206,0.7939995213533728,0.6588767998712992,0.3569447637147921,0.1949344972433711,0.8696071449891379,0.0198714678687377,0.4607952253903347,0.038113539627521,0.1087106123700637,0.8566714342747223,0.076109360766799,0.0617150275735435,0.3471642546523775,0.126298244746842,0.0736170322192875,0.2040105902674857,0.4878817649381562,0.0409788475173611,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,3,1.983935183,5399.999994889313
3502,0.4431159348361655,0.9378636433137236,0.0281319899443773,0.0307406748387582,0.4700776730217878,0.0684527993982385,0.1357305268723082,0.0204712327811161,0.3490856567985986,0.5697126692334192,0.0295314241124171,0.8325086541142992,0.6171966200940684,0.3572420737033313,0.1938539169775379,0.8698208262389221,0.0197484519886726,0.4208428587340429,0.0290476104955011,0.0622072743309023,0.8566746516885765,0.0051802694592421,0.0442944995384713,0.0994237485677927,0.0349164124699611,0.0069812980203296,0.1650821920095272,0.4878795771118517,0.0,COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1,0,3.912977229,38.399999982224
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3550,0.5769655831169416,0.7153377465243894,0.0094182386824758,0.3509118691197042,0.3204995855191521,0.0,0.0111596813190654,6.257541731269304e-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)c1,2,1.591624745,3000.0000025100626
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3559,0.574038184424922,0.942339933589189,0.0299728814901324,0.0312174724983362,0.5259939703786145,0.0444082174570313,0.13591286100078,0.0449139558561164,0.3468686818194615,0.4377189382707449,0.05421990319892,1.0,0.6305748416240348,0.3572323595678828,0.2136127333060624,0.846398632703795,0.015812355888072,0.3832457921951858,0.0302041989188412,0.0572634389105794,0.8557681952745743,0.0913278778479918,0.0460666766674525,0.235602432483397,0.0456511487933967,0.0645000072531309,0.1745499626188754,0.4879311146918205,0.094574636335315,O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1,1,3.09205751,324.0000001593868
3560,0.995656526152741,0.7511878024282114,0.0485916189948336,0.2611685117300675,0.4914737688438662,0.0697452436308173,0.0076451618402307,0.0402974052119072,0.3468283074675108,0.4610075024802548,0.0669516728516835,1.0,0.7370030205307024,0.3601291343326543,0.2072579834378387,0.96458032362894,0.0534043188235304,0.4185132952819484,0.0440868518884358,0.0605793367357737,0.9951938421210308,0.0510823418707841,0.0629588466045528,0.0411011622634505,0.1624261978837105,0.0254912995888609,0.0608287905157372,0.4132594231545016,0.1625150620996328,CC(=O)O[C@@H]1[C@@H](C)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H]1OC(C)=O,2,2.216540633,2000.0000003336002
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3573,0.1416687746311302,0.7344658961695287,0.0,0.2877458460387593,0.4130110551518017,0.0,0.0115385716891825,6.257541731269304e-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)c1,2,1.713133236,3955.999996406437
3574,0.5957499892444946,0.7678126638473087,0.0119519388744828,0.1126059622587635,0.3947623667239862,0.0,0.1358736636575095,0.0148195340916202,0.3548302391027742,0.3869286201730347,0.0103079165089854,1.0,0.6527743873413437,0.3571655614038301,0.2935711663624097,0.8450045391863491,0.0,0.4976500928633235,0.0209874104272552,0.0,0.7345306586290706,0.0650191930212945,0.0279036261784686,0.0887033161588275,0.0512502846513989,0.0462511497417722,0.1745125504399182,0.5276571271921565,0.3041105220507251,Cc1cccc2sc3nncn3c12,1,2.879079815,250.00000027083826
3575,0.4414204550466121,0.7373891759175016,0.0104119242265286,0.2836915712939872,0.3906695229907323,0.0235816948864559,0.010992636218377,0.0130959591914805,0.3491708214331244,0.3478797613658801,0.0190403006249754,1.0,0.5147413736943673,0.357224434836192,0.2052037145805222,0.9498741940570008,0.0,0.3751020069539895,0.0094466694204486,0.0502281502322774,0.855657252080027,0.034062278533337,0.0121033241284424,0.1433686130812277,0.0391923478606474,0.0305966574575232,0.0348069260620734,0.48800953070052,0.0,COc1ccc(C(=O)C2CC2)cc1,1,2.54707287,499.9999998702749
3576,0.5815809126641571,0.745957570351684,0.0310338684455353,0.3338065138623871,0.3731696460369978,0.0239002950862021,0.010701339970477,0.0122266648788392,0.3473368089184489,0.4535984243397086,9.134120781371808e-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-])c1,3,1.22565861,10000.99999777475
3577,0.5815807653949274,0.7407589279665274,0.0254953581820701,0.2272987041150151,0.4351901711913384,0.0239002950862021,0.2091794121971691,0.0237223792760927,0.3473278264593046,0.428390748156807,0.0199652727488814,1.0,0.6891052613927111,0.3572392166378091,0.20342635700254,0.9500144385740278,0.0048868076169572,0.3798227720753075,0.0231317684668019,0.1579977998102442,0.995201111444268,0.011912857576339,0.0369287636944892,0.1153367875311612,0.0239506741958061,0.0052359735152472,0.5908965427454727,0.4852873567442931,0.1474016060246805,CCOc1ccc([N+](=O)[O-])cc1CNCCBr,0,4.083726158999999,25.00000002586677
3578,0.4428166965125586,0.9378665717504088,0.0177200657178487,0.030739922428053,0.4722254782665905,0.0448711045117825,0.209179616287559,0.0134201716986649,0.3515662900161086,0.5705375011350862,0.0205244918101572,0.8266240908377185,0.7918992854058816,0.3571031689799788,0.285599125514163,0.8698213183133184,0.007764696462892,0.4728842265146032,0.0196009410750525,0.0463115495032625,0.8551127517526594,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.5908965436434716,0.4881069378314684,0.0,CCOP(=O)(OCC)OC(=C(Cl)Br)c1ccc(Cl)cc1Cl,0,4.356381585,19.29999999646214
3579,0.574077473801341,0.935642558409236,0.022545972802312,0.0270380815519368,0.414616565513355,0.0328512176329117,0.6409655443417666,0.0604164724445147,0.352708648775449,0.5151281078057639,0.0184844089348884,1.0,0.643556916256577,0.3627014521237041,0.1497974555803748,0.4909027147422072,0.00873915549145,0.4883017029596402,0.0204558107792604,0.1123366091873598,0.8539504752175063,0.0,0.0415499501746459,,,0.0,0.1399243089012475,0.4882797919987671,0.1645205883254792,NCCC[Si]12OCCN(CCO1)CCO2,3,1.602725898,5799.999999226234
3580,0.5763370262715657,0.7626171259042267,0.0150953106751915,0.2274504638747806,0.3883838410269093,0.0118621935246749,0.2092538163820149,0.0350163986904277,0.3490497274730019,0.4060629732812831,9.134120781371808e-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,1,3.876039928,50.00000002573774
3581,0.4422896584332727,0.7373288368067054,0.0184207921772006,0.2810084011767371,0.4567631450401598,0.0362157852837298,0.0114424751790785,0.0246165652660999,0.3473618082087818,0.4332966041775061,0.0088237253238037,1.0,0.5207276617885366,0.3569843878735259,0.2198611227648452,0.9487631600344868,0.0059250464290919,0.5091177420535078,0.0167130619062157,0.0258894014028364,0.8556713005537848,0.0103605389184842,0.0178966355253141,0.2031252097845942,0.0359936997481002,0.0139625960406593,0.0348408967269907,0.4879370098349634,0.0,O=C(O)COCC(c1ccccc1)c1ccccc1,2,2.408750301,999.999999212615
3582,0.5749400692248001,0.9389178764888602,0.0364932005780003,0.2569008512634368,0.590643413388554,0.0363584774466237,0.012241082030642,0.0272441054610422,0.3489249390289359,0.3829385252883046,0.0083561779174827,1.0,0.559735484286642,0.3567999778419388,0.2668783515804826,0.9478892333495148,0.0231816071872899,0.5330244121138814,0.0331100375352453,0.1303791519701886,0.8558304879678861,0.1411651548327758,0.0381802305613466,0.6407247940338903,0.4126901670679685,0.1033651399088288,0.0348173308320444,0.4879716182367969,0.0976628591547719,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(/C3=C(\c3ccccc3)c3ccccn3)C12,0,5.12913081,3.799999999061383
3583,0.1370723948520742,0.7296136902160071,0.0,0.2773206333205577,0.3275957184952852,0.0,0.0104331295609653,6.257541731269304e-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=CC1C2,2,1.6769999999999998,2528.6364956773155
3584,0.5740447648589997,0.7373834351677349,0.0085908272135236,0.2887084386658256,0.4916912140711361,0.023439002723562,0.0660274922286322,0.0449002043134802,0.3548172840077844,0.3268195978141576,0.0090982735100735,1.0,0.5742647909357326,0.357037559728426,0.2054963180499332,0.9489569398273282,0.0,0.4961127847906585,0.0077944002442484,0.1078679590396907,0.8534706667734727,0.0230804575396381,0.0266794291601456,0.2176321487596186,0.0391923478606474,0.0229618407032249,0.2040017872908828,0.4881905673657362,0.0599576381650573,Clc1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1,2,2.669674312,710.0000003466108
3585,0.6024121364559367,0.9413976710723272,0.0809160909756725,0.0320218279538015,0.5721852516494542,0.0768151076857966,0.1359582437960884,0.0465628391172746,0.3449565952528626,0.4668510689632828,0.0145387629168595,1.0,0.853947217921,0.3559390555996168,0.3321711048495913,0.8461032772237845,0.0411566869249235,0.5371509793677989,0.0794346365905784,0.0235634225427433,0.85534597205625,0.048629875528053,0.1064300715645161,0.2261488072903628,0.2244389856027243,0.0178762248216,0.204010601352827,0.4878236837962036,0.2124136388522585,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,3,1.884186207,7460.0000041414005
3586,0.595642888787842,0.9378604746932132,0.0227162057839624,0.0157230793706312,0.453687667083391,0.0333129604983542,0.1437062286100263,0.0237285340287586,0.3515791224274084,0.3803450888504704,0.0589209570341935,0.8956742052247829,0.7192551640736782,0.3609667585111857,0.1764880843717757,0.8235004907646738,0.0056513233957859,0.413751238658395,0.0447477595589159,0.0280895348853616,0.8557734334083043,0.0145902112202397,0.0531708018670762,0.043242673400332,0.017271424783737,0.0062831682182966,0.174916155307255,0.4879946563379848,0.1335621144570261,CCOP(=S)(OCC)SCc1nnc(CC(C)C)o1,1,3.776,54.33648685259849
3587,0.5740449619895285,0.7108271675705281,0.0455828500168253,0.3259754815248321,0.3826088113813076,0.0734888517658465,0.0039411619513931,0.0584529905937568,0.3468285359298806,0.4219498815570555,9.134120781371808e-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,2,2.116996454,1459.9999991753284
3588,0.5884579693776468,0.7420693035340769,0.0559551851778538,0.2610404084081534,0.4725367509773628,0.0733461596029526,0.0097630554689877,0.0635567822207591,0.3488852905120756,0.4457232758372246,0.0361190704168532,1.0,0.7058278266352611,0.3582593659595667,0.2269663850539025,0.9551297969876974,0.0360232643105141,0.4224872034170746,0.050767766383506,0.0785581194665064,0.8566099517509747,0.0446722219868114,0.0558011355783692,0.0963131789255634,0.1011429851049294,0.0214824911881551,0.034851992264588,0.4879045476704972,0.1783861193978007,O=C(N/N=C/C(O)C1OC(=O)C(O)C1O)c1ccncc1,3,1.662,6429.7098799704245
3589,0.5815806559008865,0.7404335274959875,0.029850155387082,0.2909008114747386,0.4123007457285031,0.0248148841216949,0.0660244443353338,0.022761592918266,0.3473333405401804,0.4284060204397276,0.0097486974477096,1.0,0.7325056905265561,0.3572365909391796,0.2210809542271364,0.949993982767974,0.0048868076169572,0.5244350469560821,0.0270828469316283,0.1604035390936951,0.9952009644963086,0.01366484520812,0.0362092527179583,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.2040017833845536,0.4852873668920506,0.1666170218033136,O=[N+]([O-])c1ccc(O)c(CNCCCl)c1,0,3.965015333,25.000000010578106
3590,0.4427760449631064,0.94098361470281,0.0215245749124091,0.0309093515269367,0.3729213191785103,0.0334606129678493,0.1359829981890064,0.0200579760947294,0.3457623335513076,0.3926608510830325,0.0073150520623366,1.0,0.7517342062394115,0.3574550324067742,0.2771126258976275,0.8447499705888136,0.0097643157379881,0.5186625708471324,0.0225391066970779,0.0273674705566632,0.8550186609898388,0.0149541498338411,0.0299124037640006,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017855233866,0.4879754579831137,0.0,CS(=O)(=O)c1ccc(O)c(Cl)c1,2,2.616265405,500.0000003243284
3591,0.9956568742162236,0.7632524393385626,0.0343078841623943,0.2666705317892384,0.5807475969470869,0.0814647449925983,0.0114118865184452,0.0563147133431192,0.3488888590446241,0.4563359674007382,0.0683543150706465,1.0,0.6134803464634939,0.3571082925070661,0.2032626136212467,0.9493124850615954,0.0235981494225823,0.412417795019019,0.0311273145238052,0.1574019866724561,0.9951939241533152,0.0563948339208744,0.0580847863943751,0.3169872804650779,0.2873554118085541,0.022246480830905,0.0608288100224574,0.4132593407291612,0.0679044732781399,CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc3c2OCO3)C1C(=O)OCCN(C)Cc1ccc(F)cc1,1,3.913639206,63.999999960697835
3592,0.4422692876916831,0.7078574689314856,0.0104119242265286,0.2844131588444244,0.3502365945512978,0.0235816948864559,0.0069285378196913,0.0127756549743119,0.3491049219942574,0.3895147690687723,0.0591645062370716,1.0,0.4742502448818179,0.3609949280123582,0.1082736177748097,0.9683646364527452,0.0,0.4102729464384455,0.0094466694204486,0.0280895348853616,0.8565173620293461,0.0,0.0122959638165098,0.045374046967281,0.0036267719411177,0.0,0.0348392628947331,0.4879543817828418,0.0,CCCC(=O)OCCC(C)C,3,1.40336952,6250.99999815727
3593,0.9956564639709982,0.7400999835444075,0.0228230962608127,0.2928823116919657,0.4968093499663072,0.0578830501061423,0.0660274309461633,0.0239842926097164,0.3252464831949357,0.4479588008858505,0.0193148488112453,1.0,0.7072972122417673,0.3565896047617803,0.2755324049742255,0.9468226878571212,0.017757845123953,0.3947719758601546,0.0207072430452039,0.0271096853185327,0.9951936309675248,0.0265535310873126,0.0443186947238245,0.1825754143494035,0.0731219213435424,0.0101017490821426,0.2040017879956873,0.413259503781189,0.0527547727947934,C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,2,2.19437684,2235.500001409401
3594,0.5747748376680877,0.7305844039542597,0.030578594192284,0.3507876124181343,0.4466612236432404,0.0235816948864559,0.0107255158387913,0.0181966705395549,0.3490440542134384,0.3952662213150208,9.134120781371808e-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)ccn1,2,1.84201337,3499.9999982519107
3595,0.9956564694232986,0.7551888933646467,0.0085908272135236,0.2849289537561507,0.5180514540182225,0.0343013552196864,0.0116535345269542,0.0135454555167536,0.3548271472115977,0.4554396180404767,0.0184810815636996,1.0,0.5761002612544123,0.3568854279501954,0.2520150138178353,0.948257391672238,0.0,0.4198308224392975,0.0077944002442484,0.0778514016840998,0.9951933787360742,0.0561024726174093,0.02718369990911,0.393054250752316,0.1538044638847264,0.0319913459176496,0.0608287861071121,0.4132595485205278,0.055427084871549,Fc1ccccc1C1c2cc3c(cc2CCN1c1ccccc1)OCO3,2,2.540816062,1000.0000011165205
3596,0.5878195980047571,0.7093903244426548,0.0190502583186523,0.2699744781152307,0.3811680465237812,0.0,0.1359036291300545,0.0236307400351137,0.3417955748889788,0.3272156850026739,0.0192231771562905,1.0,0.6556413198491814,0.359496928410241,0.178620143280037,0.8452341382168663,0.0,0.6343535260885554,0.0403369192363642,0.0572634389105794,0.5951413819511862,0.0,0.0371535916601938,0.0147768266198831,0.0140064392381388,0.0,0.174521047310716,0.5304558101066936,0.3709735141364515,C=CC(C)NC(=S)NNC(=S)NC,2,2.339155185,1000.0000005434221
3597,0.5760723781957797,0.7125233466400974,0.0291969358063302,0.0572523550350801,0.3855195680402088,0.0350948868520415,0.1357161324439573,0.0404938725656108,0.3490293412301253,0.4819670788860369,9.134120781371808e-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-])CCS1,0,4.257,12.30047491276754
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3599,0.573598979953384,0.707827727686124,0.004762564579663,0.1183500016685814,0.2469459154093756,0.0,0.1360066703649295,0.0168616086830524,0.3491645362813333,0.2893832371862842,9.134120781371808e-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=C1NCCS1,1,2.599206005,300.0000002974008
3600,0.5959018696856846,0.9378658973625752,0.0247748371899681,0.0157230235316454,0.4636731762262123,0.0341039619379535,0.1437062412616251,0.0296309808952041,0.3490238289781838,0.4873535901661156,0.029998971518738,0.8833171512410991,0.7530500381173024,0.359168309843801,0.1957541502072812,0.8235004895840196,0.0056513233957859,0.3863949946908356,0.0466155421059247,0.0559991900119529,0.8557652583618852,0.0166750357136659,0.0590415326834879,0.0384743168816912,0.0345428495674741,0.0031415841091483,0.174916156584595,0.4879953351838401,0.1283790450202457,CCCSP(=S)(OCC)Oc1cnn(C)c(=O)c1OC,0,4.353,15.011317262860151
3601,0.5751628288942194,0.7411652018826639,0.0201666699657554,0.1126878095269554,0.4037764178815367,0.0,0.1358733799610754,0.0178244075977798,0.3526664944534544,0.3303092735723236,0.057121095990614,1.0,0.579735377473771,0.359969273427829,0.1618870481272191,0.8450711764774684,0.0,0.569014136912174,0.0284405811677232,0.0477679202121956,0.7166979574674367,0.0365651943486784,0.0260250759174038,0.097962376104984,0.0406773778846502,0.0407851464259016,0.1745125496425375,0.5353727462251472,0.2592684686503487,CCCN[C@@H]1CCc2nc(N)sc2C1,2,2.586188815,547.9999996084316
3602,0.4423121023283398,0.7079212067556191,0.0264296601278726,0.2836370581310901,0.4484354151783214,0.0488498756810038,0.0071524593215144,0.0359490857248238,0.3491088743493446,0.390815947054406,0.1140596458970541,1.0,0.4875861816068114,0.3609894276606351,0.1107539795027465,0.9683385610017716,0.0060587090966886,0.4137406330415802,0.0239794543919828,0.0280895348853616,0.8565186107240289,0.0,0.0237539274479827,0.0637486628094685,0.0048356959214902,0.0,0.0348428507993694,0.4879328731940481,0.0,CCCCCCCCCCCC(=O)OCC(O)CO,3,1.438342262,10001.000010611495
3603,0.440425715480589,0.9365518041061874,0.019671806647004,0.2520611455514672,0.3683369440967028,0.0369876821563288,0.0082370445223726,0.0301028899243961,0.3417631768770838,0.3294572447989239,0.0392804520072678,1.0,0.5048191033865701,0.3596989753473378,0.1143505040082547,0.9620180957463816,0.011618231437381,0.4986078149148737,0.0178480989924749,0.0236892679203112,0.85323998797259,0.0,0.0177138351269014,0.0172651988994606,,0.0,0.0347775072333205,0.4881760352565166,0.0,C=CCOCC(C)(CC)C(O)O,2,1.548300943,4930.000001526465
3604,0.4428151471883956,0.9378598104856484,0.0177200657178487,0.030740697255921,0.4201859202869304,0.0448711045117825,0.1357305174209745,0.0247997969039722,0.3515648591323834,0.5700509278092399,0.018242276453929,0.8294511893837792,0.7891324937986891,0.3607258308618449,0.2577286557134162,0.86982199881267,0.0131019164132151,0.4680232810094263,0.0196009410750525,0.0257235867297421,0.8550534290942027,0.0,0.055583433341246,0.0362119424203455,0.0024178479607451,0.0,0.2040305103126412,0.4881070464693111,0.0,CCOP(=O)(OC=C(Cl)Cl)OCC(Cl)CCl,1,3.701524812,66.00000007362993
3605,0.5737013606257702,0.7539733733772305,0.0151744888061917,0.1139766037987974,0.4036351070872951,0.0235816948864559,0.1358737431459441,0.0133465268276579,0.3490402369808749,0.463781267554927,9.134120781371808e-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)Oc1cccc2sccc12,1,3.471404881,70.00000002705114
3606,0.4426026967882728,0.9584104134371398,0.0251786456580692,0.2405376478725307,0.4146581246625023,0.0480779788084048,0.009187223998986,0.024480438374811,0.3472400787127027,0.4040531696801545,0.0496900265284907,1.0,0.5355493326061087,0.3593915886566781,0.1472220739019691,0.9604429657013416,0.0166747294814978,0.4057568767741786,0.0228444173057236,0.0,0.8565772495519333,0.0567055292054315,0.0231807469882502,0.0379734386122595,0.0190096627068851,0.062831682182967,0.0348578015990276,0.4878611817626846,0.0,COC(=O)C1CCC(C)(C(=O)O)C1(C)C,2,1.795649007,3430.000003788933
3607,0.6045529564612842,0.9418086156109216,0.0767315267523109,0.0320191852318655,0.590657722427872,0.0962715259327841,0.1359997857231201,0.0545548494814439,0.3449566412958694,0.4642997617356088,0.0217624737713825,1.0,0.787254270601004,0.3559206056470116,0.3195650164979079,0.846100982566692,0.0398476935827575,0.5183364494463416,0.0786480127871265,0.0690996457593082,0.85566102500917,0.0748673133726548,0.0994908463016849,0.3925161112648834,0.1648209054836805,0.0279192460477005,0.2040018015260137,0.4878236837961953,0.1015974424144754,O=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(-n2nc3ccc4c(S(=O)(=O)O)cccc4c3n2)cc1S(=O)(=O)O,3,1.793787452,10001.000010110683
3608,0.178114130753177,0.9354325118482916,0.0,0.2173976269323917,0.3650174588305584,0.0,0.2091794738333861,0.0044339036386327,0.3555681161654785,0.2477340819335158,0.0633190382637558,1.0,0.4554610625132194,0.3593318331872883,0.1693832920195131,0.9599261708463476,0.0,0.672698977248888,0.0,0.0189175804812408,0.5709417728789515,0.0611968582500257,0.0059417907988952,0.1341516346814289,0.0217606316467063,0.0532859597722255,0.5908965420266935,0.7891403349055828,0.0,BrC12CC3CC(CC(C3)C1)C2,3,1.404620592,8474.00000968015
3609,0.5911790881074819,0.7042760176328833,0.0129337476988855,0.2908117590184527,0.2677615743295913,0.0,0.0660242784640366,0.0248104001937274,0.341809996090824,0.2572260127800952,9.134120781371808e-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,0,3.745908353,22.00000002419085
3610,0.5742294483673389,0.9380096222729812,0.0012826857222035,0.2599826636652654,0.4696547505392967,0.0,0.012057106226343,0.0258805895575799,0.3530543891644803,0.3154575803905795,0.0175561094397937,1.0,0.443956439682137,0.3568672424321352,0.1988082435888252,0.9481918193292168,0.0,0.5308422482779629,0.001163772202367,0.0236892679203112,0.7117736995840868,0.0502616898842612,0.0066413895435514,0.1937677176947559,0.0239506741958061,0.0344464442751075,0.0175201199523658,0.5355400067379226,0.0625059130304988,CN(C)CCC1(c2ccccc2)C=Cc2ccccc21,1,2.835128659,385.000000427166
3611,0.4427478278451315,0.7082352836822788,0.0317860606900374,0.3029947597719994,0.523881416328887,0.082321893858255,0.0069728627974504,0.0655615233753679,0.3488704699683627,0.3943087419897492,0.1152692888959659,1.0,0.5071129774666314,0.3612512861166123,0.120748617428837,0.9695772737136596,0.0,0.4124977557241351,0.0288392809037193,0.0561790697707233,0.8569226180771898,0.0,0.0448103320676841,0.0731168284507122,0.001036220554605,0.0,0.0348691732322302,0.4878635257631742,0.0,CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC,3,1.621725708,10001.00000904188
3612,0.5760725702115794,0.7291578328538839,0.0237217680476652,0.1184431571128615,0.3993994833628368,0.0355504021401366,0.1356451966040506,0.0371098249748406,0.3490251942898467,0.4818548290549562,0.0287893285198262,1.0,0.7034897919970383,0.361806930568234,0.1731002885716553,0.8493788703367352,0.006048062309157,0.5039413984665382,0.0306100824338643,0.0559991900119529,0.8568556115905477,0.0103605389184842,0.0386003180802079,0.0413969558035082,0.0190096627068851,0.0157079205457417,0.1745016958053779,0.4876695451591473,0.1725443801155695,CCC1OCCSC1=NOC(=O)NC,0,4.060256365,18.999999995535735
3613,0.5742309291953467,0.9390801367824188,0.0116946099487321,0.2500855789907801,0.5129817614177778,0.0235816948864559,0.0116039477560049,0.0375768894484511,0.3472669565466092,0.3924159200123674,0.0756025080014548,1.0,0.4980604671991513,0.3568914125263678,0.1681618110877639,0.9483077802633464,0.0053748415262029,0.4131371395176235,0.0106104416228156,0.0567212543406513,0.856548492842026,0.0089724899003046,0.0187980826933419,0.2313551537633574,0.0510179336975878,0.0139625960406593,0.0348393736317505,0.4879540845520169,0.0477562384261783,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0,4.085998792,28.999999967034388
3614,0.5735155217261332,0.9398523036288998,0.0262871394920722,0.0329762006663747,0.3560832140225183,0.0320905086442613,0.135864857552023,0.0192819137098544,0.3458077865150811,0.4665844652803257,0.0563790003980231,1.0,0.6765658696798525,0.3607897035097261,0.1466278656374844,0.8476079836607441,0.0102277656039278,0.5841180291285691,0.0268601497817926,0.0264315859727644,0.8550242664770416,0.0063445084526332,0.0303248889350798,0.0392661070671372,,0.0222143542724669,0.1745521665396101,0.4879634520217965,0.1119498677272822,O=S(=O)(O)NC1CCCCC1,3,1.253393931,10000.999998499827
3615,0.5767506762062153,0.7396007235889646,0.0279657158692769,0.2928123068332208,0.3990859982998707,0.0128832962891735,0.0660854343539145,0.0178416466858226,0.3524176605767474,0.3408013533281598,9.134120781371808e-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,1,2.980209356,245.00000012647212
3616,0.4424189675103813,0.7483516899648909,0.0324867871493893,0.3134661831125338,0.4812448294598501,0.0715169815319668,0.0109957550574483,0.0371415592072037,0.3472266103408657,0.4108112654841356,0.0496900265284907,1.0,0.554392055248224,0.3572021784298261,0.1753171608136287,0.9496933445089496,0.0059250464290919,0.3796505472162563,0.029475045347605,0.0546284171973279,0.8559158477131601,0.0131803204529878,0.0368690283362818,0.1839512002378338,0.0822515098093409,0.0045344860777466,0.0348523634005916,0.487903839796505,0.0,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,2,2.102680068,2449.999999101786
3617,0.4401805922741075,0.7538699139509681,0.0109622122369801,0.0392788571791802,0.5376249087294727,0.030156590431539,0.2093238906552593,0.0303748384379333,0.6254160919795949,,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]1c2ccccc2Oc2ccccc21,0,4.099,39.98574990381412
3618,0.5959218794234695,0.7772926845432379,0.039648449098359,0.3095960963528388,0.4999479201905744,0.0235816948864559,0.0093646633269059,0.0396542859376582,0.3488383275596535,0.4906211160528677,0.0682626434156917,1.0,0.6534295439099532,0.3585043789740869,0.1720282047038516,0.9564707537852056,0.0172136678618496,0.4260309811739022,0.0359727734774878,0.0880952918483943,0.8566870243956969,0.0537690558579971,0.0593926463679564,0.0981763905095171,0.0988467927540311,0.0133162271736801,0.0348511123069604,0.487896317204423,0.278175419126074,CCCCn1c(=O)n(CCC)c(=O)c2c(NC)n(C(=O)OC)nc21,2,2.151542377,2379.999999104184
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3628,0.5737739461428262,0.9414159126481918,0.0660899859458817,0.0320193088204862,0.5915313380896103,0.0879054043378725,0.1359583375460321,0.0379784305836407,0.3449566423935234,0.4611403765510987,0.034971913519203,1.0,0.681610007411358,0.3565868588347485,0.2788028939828815,0.8461018832157489,0.0412853178634509,0.531520683597556,0.0659830103626012,0.048677497658882,0.8561172187863437,0.0622866572107436,0.0739195613970913,0.4746451613120279,0.3446110401191399,0.0244532791035466,0.1745610910176006,0.4878236837961157,0.0655183249935104,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1,3,1.929249331,6810.000004931429
3629,0.5741409161168318,0.9363590144468176,0.0790712405233674,0.2517927557774528,0.5546837133984468,0.0847802766389458,0.0074791964981927,0.1162455627718413,0.3524338081404495,0.3702658908799431,0.1653866933704531,1.0,0.605101982047859,0.3607121501264998,0.1253379314774358,0.9669677370164554,0.0602722710365961,0.5161735172294728,0.0717408092527073,0.0792947579182934,0.854402841176085,0.0499384049830032,0.0750690726177326,0.1446839579495844,0.2536229465835163,0.0244693367263691,0.0348201363519359,0.4881013906740221,0.171988568509509,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,3,1.859523111,6599.999993180934
3630,0.5766555792028594,0.7555059800930116,0.0451473702963241,0.2879673820309835,0.5204038078147145,0.0479352866455109,0.0112934429942028,0.0732346409146267,0.3490972354487074,0.4097162924997775,0.0287893285198262,1.0,0.6419136396326757,0.3568686700685543,0.1828243656395196,0.9483044271180416,0.0060587090966886,0.3763017969072914,0.0409619080117095,0.1646291826758684,0.8556838806375414,0.0362504774206635,0.0587365104560057,0.1849268043121472,0.1025505261610143,0.0181379443109865,0.0348120468321711,0.4879991177821074,0.2412343016953623,COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC,3,1.6994665530000002,7500.000004342557
3631,0.4540102611444709,0.9349724608535224,0.0140659949721886,0.2704827092204756,0.4063734450384223,0.0360469313991514,0.0069836597402325,0.0117588753081838,0.3490819146613991,0.4187403030116662,0.1060693573736549,1.0,0.4827784193909291,0.3610922203355007,0.109831793732103,0.9687332095716412,0.0055595223406923,0.5316179480743959,0.0127619834413893,0.0280895348853616,0.8675532870756582,0.0,0.0187625385271168,0.0258710025613917,,0.0,0.0356035023963874,0.4829858212266495,0.0,CCCCCCCC(=O)OOC(C)(C)C,3,1.335098682,9999.99999781736
3632,0.5959022405279242,0.9378661130998917,0.0284289079356281,0.0212421599968988,0.4723328894669818,0.0452961922260398,0.1429066696974302,0.0304943053860259,0.3490239952497382,0.4892681828464064,0.0394734512273189,0.8635027939318594,0.7200731420261565,0.3591683098434904,0.1775792390930496,0.8269888140601828,0.0121868409716472,0.3864463062610408,0.0408433756577647,0.0824839802612221,0.8557944525340784,0.0166750357136659,0.0592615788651618,0.0444882369219986,0.0345428495674741,0.0031415841091483,0.1748346651203715,0.4879891572851845,0.1222846542752483,CCCOP(=S)(OCCC)Oc1cnn(C)c(=O)c1OC,0,4.111818083999999,26.00000000287385
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3634,0.4422707363251459,0.7114534380891533,0.0104119242265286,0.3162307934520662,0.4541575830673602,0.0235816948864559,0.0113317012131853,0.0127756549743119,0.3491601793635678,0.4138941963003084,0.0095658209163945,1.0,0.4903103553252962,0.3570778072792817,0.2278050185388861,0.9492158813857302,0.0,0.4144857471602086,0.0094466694204486,0.0546706468953372,0.8565206221620731,0.0126890169052664,0.0125014544365589,0.1502884383855581,0.009937452469845,0.0139625960406593,0.0348393049513858,0.4879542678992941,0.0,O=C(/C=C/c1ccccc1)OCCc1ccccc1,2,1.703,4999.650284619616
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3639,0.4394263856355516,0.9349721415037064,0.008008867950672,0.2658584151585717,0.37094766956177,0.0126340903972739,0.0109555292537191,0.0108867060429725,0.353410691054982,0.2839543701227434,0.0477382879369879,1.0,0.4530366483505027,0.3572456784261149,0.1525320036737609,0.9500423303314576,0.0055595223406923,0.6010545744837036,0.0072663924857671,0.0,0.7121584686809317,0.0063445084526332,0.0055792534868763,0.0573864152797742,,0.0069812980203296,0.0347353751517803,0.4883122609554569,0.0,CC(C)(O)CCc1ccccc1,2,1.873077409,2200.0000008335405
3640,0.5737883501687489,0.7829375086578519,0.0365565430828005,0.2980154374088714,0.5458467845342819,0.0474487740986997,0.014289616486243,0.0239484938913783,0.3488520695799912,0.414596719086321,9.134120781371808e-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)c4c65,3,1.591458634,9999.999999687238
3641,0.5742296578365578,0.7477780191406965,0.0049367564678635,0.2655062395291446,0.4642764424731032,0.011719501361781,0.0660274276761211,0.032559387698256,0.35242363927856,0.3419043426061087,0.0584224106444807,1.0,0.5194583906189759,0.3571891651253941,0.1451374199671932,0.9496041257693272,0.0,0.3799890744508913,0.0044790862233077,0.1008326703613887,0.8536009377671172,0.01366484520812,0.0192132001556169,0.1716292259539608,0.0737783374074686,0.0052359735152472,0.2040017860620632,0.4882402880820823,0.0625946571783811,CCCOc1ccc(Cl)cc1C(CN(C)C)C(C)CC,2,2.725063904,561.0000002056041
3642,0.5746127397101828,0.7267344439782958,0.0128031037827352,0.3610173362587753,0.3714005694636541,0.0118621935246749,0.0106777354083859,0.0253613566513157,0.3490552861064437,0.3910079639580054,9.134120781371808e-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)Nc1ccccc1,3,1.4151585219999998,6313.000003391244
3643,0.5732474324531538,0.773774628481742,0.0103010748431283,0.3054173965198837,0.443093605688769,0.0,0.0137500237234844,6.257541731269304e-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,Nc1ccc2ccc3cccc4ccc1c2c34,2,2.307617986,1069.9999988684044
3644,0.5741765032940254,0.9412035720734914,0.0297986896019319,0.0315781082903374,0.4439979257055727,0.0326887160952503,0.1359127237918784,0.0212847602401737,0.3467999050843534,0.4350294383432442,0.0277482026646801,1.0,0.7445657425722753,0.3574705826387455,0.2141725353383025,0.8463993098970007,0.0159353717681372,0.5549193180089822,0.0300461557802481,0.0506045201291112,0.855726116723371,0.0109890109890109,0.0436111468094017,0.0894605958042114,0.0191754998287492,0.0060459814369954,0.2040017878676526,0.4879330032446985,0.1363948222645513,CC(C)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,2,2.4221598980000003,1100.000001242082
3645,0.4413917312122288,0.5294984254701515,0.0067578534808685,0.3383618277336544,0.2904098105702824,0.0118621935246749,0.009692442669104,0.0064171610508044,0.3417751354431518,0.3413993543176916,0.0197823962175663,1.0,0.4803464095786558,0.3583820636767221,0.1582974839272957,0.955571451436895,0.0,0.5397476804938839,0.0061313553995079,0.0,0.8546100413208976,0.0,0.0056613356235497,,,0.0,0.0348049454254264,0.488021278564729,0.0,CCC=CC=CC=O,2,1.981310317,1150.0000000527336
3646,0.4422706238117595,0.7115100297843497,0.0104119242265286,0.3312561706268842,0.4449293372533052,0.0235816948864559,0.0113141051647525,0.0060968568336358,0.349160383217331,0.4144122189968134,0.0098403691026644,1.0,0.4955915634770945,0.3570778091066151,0.2402771053258195,0.949215882946994,0.0,0.4193992190263447,0.0094466694204486,0.0265811120099755,0.8565207326363772,0.0126890169052664,0.0125292103698239,0.148110841664428,0.011514283189158,0.0139625960406593,0.0348393005535037,0.4879542818776665,0.0,O=C(C=Cc1ccccc1)OCc1ccccc1,2,1.736915335,4367.00000103168
3647,0.4422697716043784,0.7281555423564517,0.0104119242265286,0.1180043067359112,0.3800699411840353,0.0235816948864559,0.1356450547146984,0.0244066022740205,0.3470572341175764,0.4119620198360457,0.0394734512273189,1.0,0.5443258606811947,0.3588628985199331,0.1438556055396099,0.849396019472675,0.0,0.4152590672890629,0.0185341498895493,0.0495483156015883,0.8565233852219222,0.0,0.0188567254920904,0.0275610008482421,0.0145070877644708,0.0,0.1745016936996861,0.4879543553056966,0.0,C=C(C)C(=O)OCCSCCCC,3,1.5817608,5300.000001929183
3648,0.4394213064318157,0.4998472771394976,0.008008867950672,0.3110497866768859,0.2013510263114029,0.0126340903972739,0.0059118699909166,0.0119034857091006,0.3524658694710767,0.2271300758096479,0.0292568759261472,1.0,0.4516183269953444,0.3619076226997135,0.0762336693388365,0.972806194681178,0.0,0.6976545357923896,0.0072663924857671,0.0289035036829259,0.7110136089405651,0.0,0.0055860703502872,,,0.0,0.0347352913200939,0.4883123227771619,0.0,CCCCO,2,1.477256035,2470.000000339019
3649,0.9969806644980734,0.9365237005757004,0.038920010293157,0.2748690213456795,0.5250242577481966,0.0895357024255883,0.0660274348640189,0.0100163783928855,0.3468509031753887,0.4998258200520059,0.0183186704856483,1.0,0.8698673196485852,0.3571956551566031,0.3314558695134533,0.9498908265732734,0.0606452928618008,0.5245798222532179,0.0353118658070077,0.0265388823119662,0.997232637377382,0.024737240685898,0.0828455446011077,0.1591639573113291,0.1084841805237515,0.0097704595929938,0.2040017903889209,0.4130334295721191,0.1370153041630041,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cc(C(F)(F)F)ccc2Cl)c(C(F)(F)F)c1,1,3.659997071,93.99999989402131
3650,0.1370723948520742,0.7296136902160071,0.0,0.2773206333205577,0.3275957184952852,0.0,0.0104331295609653,6.257541731269304e-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=CC1C2,2,1.622989214,2863.500002290357
3651,0.5741333056332152,0.9363792038998894,0.049094400126685,0.115379587496743,0.507193078355603,0.0727169548932475,0.1358802773622788,0.0617978418729623,0.3468508766309431,0.4376683732052606,0.0620216568005238,1.0,0.7370373380433699,0.3586585709829307,0.2479397222776101,0.8450691471445239,0.051490827283814,0.5215688297006171,0.0637739983118118,0.0207670701090875,0.8561873294062989,0.1382393032207962,0.0621372312114669,0.0807997882543429,0.1719108080460279,0.1505811749279006,0.1745175780560689,0.4878636935887307,0.1068175055386105,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O,3,1.380702937,16000.000017771577
3652,0.5750372463269537,0.9411781980428972,0.0035748926146598,0.0192160369498487,0.3687553791526345,0.0,0.1429119744468807,0.0539223150490387,0.3517708628890783,0.3118086171911366,9.134120781371808e-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)N1CC1,0,3.915248383,22.999999987475277
3653,0.5911432800965544,0.725464302387917,0.0129337476988855,0.284076652951015,0.3209322736647308,0.0,0.0065474315634695,0.0178496130084136,0.3418414813856972,0.2460672993499596,0.0476466162820331,1.0,0.5884086857234758,0.3613279759057449,0.1267500255122289,0.9701369353892488,0.0,0.5621965848514574,0.0117347030405344,0.0550633054280542,0.8586000303387243,0.0125062767852494,0.0190851211300963,0.0277427029091172,,0.0140495912501776,0.0349000358505678,0.4858770213386308,0.2792265906696416,C[C@@H]1CCCCN1N=O,2,2.329652076,599.9999996253142
3654,0.3445556884889613,0.7098695985555943,0.0,0.2981482040320549,0.273497521298272,0.0,0.066027151099731,6.257541731269304e-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,Clc1ccccc1,2,1.756693602,1970.9999990582478
3655,0.4400246109422967,0.9596457660072892,0.0129693778578356,0.2312671173685159,0.4307743656477882,0.0243535917590549,0.0664717381351487,0.031441863347527,0.3526696995672239,0.4032960214624032,0.0383604987135684,1.0,0.7107149718834174,0.3589650703162935,0.4597549617555275,0.9577117550258696,0.0257425819270953,0.5406925471971411,0.0117670300461557,0.0243809785274503,0.85376386431628,0.2681093689067022,0.0523079182160727,,0.0398866469927158,0.2149407837491068,0.2040583302396356,0.4882166181161256,0.0,OC1C(Cl)(Cl)C(=C(Cl)Cl)C2(OC2Cl)C1(Cl)Cl,1,3.0878642000000003,300.00000018078924
3656,0.6090270983790849,0.7613412736658586,0.0595973792038638,0.1172351627620067,0.5459237332437635,0.0608547613685726,0.1356845227151771,0.0769154189810395,0.347222745689874,0.4425167480987552,0.0335519196783734,1.0,0.7625380526382916,0.3572466130871914,0.2576965535003588,0.8493114314484541,0.0350415914101944,0.5287366363243157,0.0722472656741078,0.0811665270860909,0.8560118545351294,0.1033737490912122,0.0840024343768794,0.17965773314354,0.1855828143076438,0.09370951305926,0.1745105942746076,0.4878994256681026,0.2499231306622272,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,3,1.6650805169999998,10000.999995921247
3657,0.5757030969672623,0.935418486818845,0.00365407074566,0.2611913150030613,0.3220543262995644,0.0234642423857228,0.0660243422065631,0.0377386743761101,0.3526805820017898,0.3908920290853155,0.0095658209163945,1.0,0.6109517391934752,0.3626932888035056,0.129278460050942,0.9767070484846146,0.0,0.590591588353578,0.0033153140209407,0.0280895348853616,0.8535952226346225,0.0132649096833686,0.0196800677988976,,,0.0268150976819752,0.2040017809097481,0.4877356158686449,0.1557011760117359,C[N+]1(CCCl)CCCO1,0,4.7007873380000005,3.0000000012269274
3658,0.5740452139775927,0.7516893646174658,0.0221065341752607,0.3024990281991536,0.5191272599303074,0.0471633897729119,0.0115370342478929,0.0506102732226189,0.3488704658851382,0.4234551851773021,0.0285147803335563,1.0,0.5561893966565256,0.3569023573082303,0.2009748446152625,0.9482871587425618,0.0059250464290919,0.3813959576283302,0.0200571110432642,0.0773092171141717,0.8566053633971853,0.0242137948171418,0.0320495445903963,0.2436565453462564,0.0885017711728458,0.0292991277027942,0.0348478262124057,0.4879064073751272,0.0510297430922501,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,2,2.008889841,3600.0000027826154
3659,0.4426024820655634,0.710289079263934,0.0208238484530572,0.3276701841713146,0.3512568996112948,0.0471633897729119,0.0051798908959109,0.0254887345313112,0.3489071412869302,0.4418781603367464,0.029998971518738,1.0,0.5653938957419178,0.3625313133914852,0.149425523764826,0.9751548314214314,0.0118500928581839,0.4102218952442352,0.0188933388408972,0.0,0.8568344677078834,0.0,0.0242469663038497,0.0387262411977756,0.0072535438822354,0.0,0.0348577489950478,0.4878636630406761,0.0,CCOC(=O)CC(=O)OCC,3,1.008,15724.558628556784
3660,0.4425652545103247,0.7300132602169915,0.0295334428630812,0.3480052105789796,0.3152030065407961,0.0489925678438977,0.0093263174914515,0.0224553625521826,0.3468300981593057,0.4345939945542645,0.0103079165089854,1.0,0.610085807459044,0.3586709893041804,0.2101652512104135,0.9568422496994587,0.0118500928581839,0.584069756366979,0.02679549577055,0.0509620905374258,0.8558345111288005,0.0,0.0223586652638308,0.0307370380080616,0.0239506741958061,0.0,0.0348562951792243,0.4878636888187085,0.0,C/C(=C\C(=O)O)C(=O)O,2,1.994,1319.0885737295625
3661,0.5956511028017955,0.9412048232511616,0.0321384033729883,0.0315769061085259,0.474232664945832,0.0325460239323564,0.1359400114932435,0.026067550764533,0.3468425171848853,0.42925980401202,0.037222682373261,1.0,0.7211067147827331,0.3574604492061311,0.2196595020072602,0.8451235751315495,0.0099489743934044,0.3751108647500184,0.0423124584687774,0.0280895348853616,0.8550567652694182,0.021916218546247,0.0522739000650307,0.0976674294523721,0.0333590028960697,0.0221350400461806,0.1745520980640258,0.4879704525685591,0.1808152122210971,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,2,2.787578537,534.000000550217
3662,0.5751447743888052,0.7543370435284317,0.0206061085928066,0.2965364904253976,0.3617688768985178,0.0109284999221816,0.0660272069090583,0.0051008047451051,0.3544999953886275,0.4098430784810194,9.134120781371808e-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)cccc2o1,1,2.527843774,499.9999996230167
3663,0.5743307736630017,0.7404954466766582,0.0140857895049387,0.3115796777372796,0.5203885653453075,0.0118621935246749,0.0115222644229238,0.044067282195707,0.3491445341179773,0.3429711572240971,0.0292568759261472,1.0,0.5310159610983187,0.3568956026856026,0.1949737082308121,0.9483653984151154,0.0,0.4757558257982943,0.0127799428889567,0.2210099989605484,0.8556429841315634,0.0480956428310744,0.0275249451242444,0.2560798778416961,0.0403096046467456,0.0289664506554546,0.0348051694593039,0.4880206477341057,0.1508531635631214,Cc1cccc(N2CCN(C/C=C/c3ccc4c(c3)CCC(=O)N4)CC2)c1,2,2.859,500.1440267681304
3664,0.5742336965189694,0.7497400155764029,0.044030958649221,0.2542415387134092,0.6372914372838673,0.117480397943598,0.0107339188003789,0.1208944951703989,0.3488856411576692,0.3964456425085524,0.2257616398321722,1.0,0.5312336485089224,0.3584218354804104,0.1479634372691363,0.9557168166127455,0.0123020990078667,0.4118734733053961,0.0399489951689085,0.1715213002747908,0.8568417826193848,0.1019257575048323,0.0715591244138815,0.569452049338745,0.5053167093761928,0.0836049446104992,0.03487920571492,0.4878930494996024,0.0242242906370723,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)O1,2,2.2918527980000003,3738.0000004257063
3665,0.5748169805201797,0.7388199220810173,0.012007363566183,0.3405274804666957,0.4655303343095068,0.0,0.0113941584368016,0.0343339770450128,0.3491136423847057,0.3293912712593218,9.134120781371808e-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)cc1,2,1.950001167,3000.000001013174
3666,0.4399116248967365,0.7055447620354305,0.00365407074566,0.2752906151533421,0.4296790385234458,0.011719501361781,0.0074794398305968,0.0134201716986649,0.3524254231295928,0.2478800518610577,0.1167534800811477,1.0,0.3997682948068288,0.3607657094858667,0.0893177329666687,0.967218619090916,0.0,0.4936122778489826,0.0033153140209407,0.0578070073658518,0.8532395814926734,0.0,0.0066683490968668,0.0964423771640257,0.0036267719411177,0.0,0.0347525584480732,0.4882403861555052,0.0,CCCCC(CC)COCC(CC)CCCC,3,1.384573387,10001.000007327286
3667,0.9956564212043816,0.959856411658202,0.0375423108137532,0.2342289471468794,0.5299890227776962,0.072489010737296,0.0108364426298999,0.0514829928919251,0.3488583940888972,0.3690150389682124,0.0942755021861531,1.0,0.5597494692284236,0.3575771928918074,0.1765621993112794,0.9515928011918,0.0520409618477865,0.5323926314568195,0.0340618882563172,0.0732679372434588,0.9951925229924016,0.110804599925244,0.03507933892514,0.2258407484488249,0.0848822163607526,0.0747678556158967,0.0608287888358955,0.4132594853456529,0.0,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,2,2.116681891,2999.9999992786934
3668,0.5735297294988186,0.9378618040683412,0.0323442665135889,0.0240876955461097,0.396158589040042,0.0579305323467409,0.1391547844335288,0.0322581860494868,0.348511022998176,0.5019813623144893,0.0103079165089854,0.8491250145854911,0.780451576222813,0.3636332307770691,0.19205213936393,0.8417361208978068,0.0184600113886405,0.4192199861879492,0.041956861406943,0.0311036371654511,0.8567302425931979,0.0,0.0497430425572954,0.0105399478433887,0.0145070877644708,0.0,0.1745780055050569,0.4878964870148318,0.0875299078750399,CCOC(=O)C(=O)NP(=O)(OC)SC,2,2.68254858,501.0000003406843
3669,0.4426021099350017,0.9380401785147108,0.0208238484530572,0.2559530456235763,0.5219641636085021,0.0471633897729119,0.0123182195041822,0.0254887345313112,0.3488700695002958,0.3946926401500356,0.0664126991678798,1.0,0.5097228464509171,0.3567017356070495,0.198952717121904,0.9473821344923372,0.0,0.4090908990021972,0.0188933388408972,0.0798683376910345,0.8568342723925819,0.0670674032115696,0.0244052814676719,0.3220842716433431,0.0756218706328965,0.0374189809840446,0.0348578413253047,0.4878635261403093,0.0,CCOC(=O)CCC1(CCC(=O)OCC)c2ccccc2-c2ccccc21,3,1.773737858,6169.999998512299
3670,0.5773466475896141,0.7754448533567567,0.0270393317365743,0.2928084991473739,0.538668821388248,0.0,0.0660860613984911,0.0569844700389418,0.3488938033298255,0.4716147928653049,0.0192231771562905,1.0,0.6839400058830855,0.3574456346039384,0.219483968451347,0.9507658591338816,0.0,0.468324842421379,0.0245326053770585,0.2297032365514474,0.8559178602494972,0.0690746868285454,0.0667032014195714,0.1942310665200348,0.060105550429546,0.0310741023259677,0.2040106141231981,0.4879707581743101,0.27074218351126,Cn1cnc2c1c(=O)n(CCCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)c(=O)n2C,2,2.1104531000000004,3500.0000006041364
3671,0.9965235369570482,0.9361830960269942,0.0151744888061917,0.2749698335839178,0.4896074318001101,0.056168752374829,0.0112454438852561,0.0122044633434411,0.3490835154919718,0.46729640452818,0.0386450887513343,1.0,0.6583532863107185,0.3570665943872416,0.2302047781569962,0.9491476510763762,0.0230382900173263,0.3808383556290629,0.0137677125051633,0.0514198157113353,0.9966179783330438,0.0182532148832433,0.0361418566290503,0.1801969694137401,0.0689095448289181,0.012091962873991,0.0608763408555063,0.4131883579497153,0.0553956248572796,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,3,1.509624511,9999.99999186093
3672,0.6089624202311936,0.7641277426294367,0.0545299788198499,0.3134457469774412,0.5408253829986439,0.0126340903972739,0.0119443742420258,0.0458685039052206,0.3490856753446495,0.4366222189118103,0.0193148488112453,1.0,0.6577614684797162,0.3565303345922176,0.2682675643684625,0.9465556669290142,0.0055180482277191,0.5027454267807925,0.0494746861586537,0.0767670325442437,0.8556897745735145,0.0586886574306397,0.0662557786228578,0.3238808884817622,0.135836931736086,0.0231976174669111,0.0348067353375375,0.4880111494761938,0.3418702468861535,O=c1nc2nc[nH]n2c(CO)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.125374983,300.0000002661609
3673,0.5760721357527834,0.7288448120325722,0.0200676973020051,0.1154620609171718,0.3716554131909163,0.0238309007783555,0.1357756103945787,0.0288924634684163,0.3490295812826768,0.4818123396112028,0.0180546558295065,1.0,0.768355846893829,0.3623484873919694,0.2153901644430655,0.8480010325575794,0.006048062309157,0.5454730643267579,0.0363822488820243,0.0530769922007292,0.8568390498333219,0.0125062767852494,0.0383097261597551,0.014266869239655,0.0190096627068851,0.0964467465551004,0.1745148496428281,0.4876759347164759,0.2004082401127883,CNC(=O)O/N=C1/SCSC1C,0,5.37,0.8799994209261814
3674,0.4399845656500352,0.7107497866887372,0.011662938696332,0.2889379194912564,0.3554031574933864,0.0243535917590549,0.0106778990633207,0.0180738940167127,0.3530580489898808,0.334417236306799,0.0193148488112453,1.0,0.5166354281350026,0.3574631220808469,0.1736025978597336,0.95106622470967,0.0060587090966886,0.3830323737756493,0.0105817065067078,0.0,0.8535988746607104,0.0063445084526332,0.0122644493597549,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.0347572010486686,0.488212855716436,0.0,CC(O)COc1ccccc1,2,1.653221075,3381.9999968185475
3675,0.5740441365754754,0.9361504946813712,0.0012826857222035,0.2657560896524667,0.4644124645090388,0.0,0.0113279702904808,0.0248638098914518,0.3532151402492822,0.2884985499512358,0.0868458497702233,1.0,0.4202688782129638,0.3569692529108504,0.1319528744111344,0.9486906577194036,0.0,0.5400967019245959,0.001163772202367,0.0286317194552897,0.7118619357062055,0.015187781574879,0.0072994037813873,0.133855376135152,0.0140064392381388,0.0232531462657987,0.0175023883879931,0.53558493578914,0.0686988611256657,CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1,2,2.275681942,1449.5000010396518
3676,0.5751447169374926,0.7438235970408733,0.0206061085928066,0.2980378042650685,0.3614837019612164,0.0109284999221816,0.0660271955029658,0.0051008047451051,0.3544958691563604,0.4049027554105336,9.134120781371808e-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)ccc2o1,2,2.333607025,781.999999907677
3677,0.5732553619304575,0.7458497792055615,0.0207129990696569,0.3352123676772412,0.3871671712156204,0.0235816948864559,0.0109232918797143,0.0127128531765052,0.3417627775644558,0.3868221235343622,9.134120781371808e-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,2,2.356376467,780.0000007430015
3678,0.4431658755220993,0.7752858718770975,0.058916447277262,0.3104310851572409,0.5962449803845172,0.1203668572129706,0.0122472340661232,0.048026132067098,0.347130668745557,0.4509825437768594,0.0920405189183594,1.0,0.5541727615046984,0.3566329612623367,0.2049228571254129,0.946940550112076,0.0234820218998268,0.3765201125036044,0.0534544997395879,0.0730162464883231,0.857123980156127,0.0506649668125846,0.0609623344434581,,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,1,3.286778216,300.00000033837483
3679,0.5732475740377165,0.9584059657441562,0.0139551455887883,0.2384293661861083,0.4505459492638324,0.011719501361781,0.0107445503079633,0.0062329837249247,0.3541098020781924,0.3413431319723103,0.0681714385393314,1.0,0.4905982651534787,0.3574340400289639,0.1573551278750346,0.9509755989115036,0.0,0.3821658084811922,0.0126614105350119,0.0485702013196803,0.8537181995422795,0.1439449806263316,0.0127163327494182,0.1380927282402473,0.0252452654658065,0.1480216638685114,0.0347526608286635,0.4882403025739751,0.0611726946720964,CC1(C)C2CCC1(C)C(Oc1ccc(N)cc1)C2,2,2.570270447,660.0000007306459
3680,0.5736004519919751,0.9349749375142186,0.0324432391773392,0.26892698159788,0.4816424449689626,0.0496217725536028,0.0112591964648786,0.0529541479537712,0.3530304393424257,0.3442935309178515,0.0848839884899845,1.0,0.5507405973175522,0.3569944962672084,0.1494551195349162,0.9487764837008552,0.0181761272900659,0.3833231900021575,0.0294355345629568,0.1333809905456933,0.8536016296595272,0.028730321180608,0.0308104647660698,0.1962026182953877,0.0822515098093409,0.0143049456707405,0.0347702021072098,0.4882033841976567,0.0551029680680266,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,3,1.766252862,5299.999996109398
3681,0.5754893810891415,0.7042267289127924,0.0092915536728755,0.334778676196049,0.2393144360165433,0.0128832962891735,0.0040123985022244,0.023676833340373,0.3524658694710766,0.2100754940230116,0.0205244918101572,1.0,0.5371460166243266,0.363628220617368,0.0784712488852991,0.9815558190240796,0.0,0.6167656428805028,0.0084301646881341,0.0572634389105794,0.7265433106809683,0.0,0.0122161308285691,,,0.0,0.0347617660341724,0.4877029390918215,0.2069734321300018,CCN(O)CC,2,1.6096187709999998,2189.9999984970937
3682,0.5815759653510673,0.752281321587211,0.020732793602407,0.2939894932348484,0.4563869201579544,0.0239002950862021,0.0661110024354613,0.0050394769050991,0.3473180852912209,0.4286376317713398,9.134120781371808e-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)cc1,3,1.5031246390000002,10000.999990808446
3683,0.4415740732469848,0.735411621385749,0.0135157069617371,0.2636857903857355,0.4128866685088999,0.0237243870493498,0.0083266543140917,0.011754967018168,0.3472636714277702,0.3047425592255591,0.0868458497702233,1.0,0.4690575440755698,0.3603118384488336,0.1309671509750878,0.9649083704418424,0.0,0.5191053632725624,0.0122627107990158,0.0820684711735597,0.8558113440770856,0.0238761774434119,0.0115368330549982,0.1401069836896031,0.0456588129002588,0.033055711595654,0.0348147443736367,0.4879714954947479,0.0,CCCCCC1C(=O)CCC1CC(C)=O,3,1.447813115,7499.999998189922
3684,0.5747358294718976,0.7609533806399704,0.0165521882855955,0.30105471232784,0.4071028462603533,0.0,0.0117163551944411,0.0051008047451051,0.354820246188738,0.3448095461014482,0.0379892600421372,1.0,0.5049650571239144,0.3566082281323576,0.1963771926343359,0.9469755401788108,0.0,0.5618988859016462,0.0150176900558538,0.0974881333274297,0.6126803396658224,0.0569761852590739,0.0128213076283628,0.1850286102216562,0.0768312661215753,0.0363124895856699,0.0175692426757777,0.5354173203586492,0.172383791997662,Nc1ccc2[nH]c3c(c2c1)CCCC3,1,2.6972433330000003,374.00000006791015
3685,0.4413985971451677,0.7332293153666604,0.0067578534808685,0.3404380116086289,0.4359623303524699,0.0118621935246749,0.0115603882668878,0.0059087712177403,0.3491645763073958,0.3450188999184048,0.0103079165089854,1.0,0.4560182498732438,0.3569073047340159,0.2386544246983243,0.948366119457036,0.0,0.5335912557823768,0.0061313553995079,0.024338748829441,0.8556438294581296,0.0103605389184842,0.0058886152409963,0.1849904223561023,0.0426752498792811,0.0139625960406593,0.0348050540272584,0.4880211517823688,0.0,C/C(=C\C(=O)c1ccccc1)c1ccccc1,2,1.791,3596.781573275642
3686,0.5749339292956421,0.7126289642246946,0.0129020764464854,0.3562807177345894,0.4137412801008328,0.0126340903972739,0.0110498317702186,0.0115069343254551,0.3548192002239985,0.3463017309186274,9.134120781371808e-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)cc1,2,1.751,3499.3581064233376
3687,0.5815964618347815,0.7712278256641218,0.0295057305172311,0.3098503479305754,0.5141362606553743,0.012180793724421,0.0122212995666806,0.0414949370499001,0.3473264836245526,0.4504307351905426,0.029998971518738,1.0,0.5900977026984663,0.3561132794719706,0.197448670529407,0.9448401145415244,0.0,0.4958500261829939,0.0267703525439557,0.1028682498593091,0.9952015180079168,0.0341281081283092,0.039027429665201,0.2508274621306628,0.1206974001869901,0.0146828195105527,0.0349586856027275,0.4852881832485444,0.1998758963124018,CCN(CC)CCC/N=c1\c2ccccc2[nH]c2cccc([N+](=O)[O-])c12,1,3.74636565,63.19999996789624
3688,0.4422620245426851,0.7107044383608487,0.0104119242265286,0.3091421053284605,0.3705206325033745,0.0235816948864559,0.0109441240479998,0.013284044807376,0.3417848429872826,0.4761885787513042,0.0190403006249754,1.0,0.5163339811206057,0.357247220555122,0.1900615128184775,0.9500500087464604,0.0,0.4113321417994274,0.0094466694204486,0.0,0.8552743035521302,0.0063445084526332,0.0120892594540741,0.0604077958512095,,0.0069812980203296,0.034839161163826,0.4879544187416801,0.0,O=COCCCc1ccccc1,2,1.603660424,4090.0000027645347
3689,0.9956566909929944,0.7644711953855512,0.0293909222272808,0.294825863740589,0.5402771565153779,0.0463062409072552,0.066027605134655,0.0631878923278256,0.3488853936017042,0.3967492448185891,9.134120781371808e-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,2,2.53743322,1249.9999995510389
3690,0.5911728887663059,0.7258677858577018,0.0293473742552306,0.2884017165110266,0.340340789041227,0.0,0.0037502924924244,0.0312068895122411,0.3416207172110252,0.3492677389007705,0.0091894783864338,1.0,0.7156880484790688,0.3637651394539198,0.1693908246686246,0.9825861537326952,0.0061200600423294,0.5818473399890189,0.0266266769634165,0.0572634389105794,0.8587857951143698,0.0103605389184842,0.0378770352747214,0.0213118718430335,,0.0099345612458998,0.0349105161904447,0.4858540154452263,0.496324202235172,O=NC1CNCCN1N=O,1,2.954646457,159.99999987609363
3691,0.5884548042723521,0.7460129320807067,0.0348344187335457,0.3350732596042717,0.4440453001857012,0.0480779788084048,0.0109213705645232,0.0296831036679067,0.347241096222824,0.4399511165627226,0.0205244918101572,1.0,0.653662099173727,0.3572528120745,0.2081525691523136,0.9500190358024384,0.0117884279237596,0.3806714953368307,0.0316050358290978,0.0,0.8558576779480557,0.0094099417609976,0.0367847656897028,0.0920848139963177,0.0556857392195269,0.0060459814369954,0.0348457421155491,0.4879091340814554,0.1374392262630122,CCOc1ccccc1C(=O)N/N=C(/C)C(=O)O,2,2.693,507.43571129107875
3692,0.5770175729534912,0.9366132164212956,0.029485935984481,0.2632039954220968,0.4000986629398743,0.0238309007783555,0.0082631116382876,0.0191203837516245,0.3253922503551232,0.4817975800585232,0.038731355634728,1.0,0.6493562355770981,0.360110095848871,0.1795809852633806,0.9645602201899658,0.01142290383536,0.5039984741187005,0.0267523930963883,0.0308318529378149,0.8568399303991661,0.0280060152582044,0.0308188321671891,0.0366198515476065,0.0048356959214902,0.0374608751073373,0.0348466782777771,0.4876758359503383,0.2488137635039955,CNC(=O)O/N=C1\CCCC1(C)C#N,0,4.035,18.01062391520071
3693,0.5741122007002575,0.7299587451026197,0.0164571745283952,0.2981315704475984,0.4453814963479245,0.0235816948864559,0.0660273411787453,0.0508088821341898,0.3491606624975439,0.3647420748447166,9.134120781371808e-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)cc1,2,2.579919363,707.0000002307136
3694,0.5759607559621445,0.757080328505008,0.027300619568875,0.2906369672972278,0.4247241105346543,0.0,0.0660641793598951,0.0352590417970076,0.3488807165720098,0.4651357870086405,0.0103079165089854,1.0,0.7456581657823081,0.3595602266674942,0.2125195417808198,0.9616108583071622,0.0111656055526925,0.4855332870705692,0.0247696700849481,0.1336201642060712,0.855862437410859,0.0174717961865183,0.0435875010537129,0.0579828688429814,0.0512502846513989,0.0034008645583099,0.2040105735291629,0.4879707604794632,0.2405233348995945,Cc1[nH]c(=O)[nH]c(=O)c1N(CCCl)CCCl,0,5.044879328,2.4000000025675114
3695,0.4439641198149995,0.9401979661990304,0.0442605752291217,0.0318500234468336,0.4479732231677926,0.085790841941099,0.1359689343382323,0.067768381981723,0.3449387333034474,0.4294306171022055,0.0361190704168532,1.0,0.6904329266680664,0.3614596201203675,0.1995425232161282,0.8459384872638506,0.0200862138970232,0.5143625609153026,0.0461773315852804,0.0,0.8560171818349586,0.1125698596874103,0.0623383074204369,0.0466574788514509,0.0575264994862477,0.092799104576927,0.1745608395698547,0.4878245502705255,0.0,CS(=O)(=O)OCC1OC1C1OC1COS(C)(=O)=O,1,3.12829298,224.99999997217526
3696,0.574105366539966,0.9365951460918022,0.0244660424790672,0.2600395178944882,0.5264351262221064,0.0362157852837298,0.011273862836422,0.0426761998017562,0.3491457957608782,0.3550498820442522,0.055728576460387,1.0,0.5553613847722813,0.3572047228703069,0.1899093961538897,0.9498321477045244,0.0055595223406923,0.3802682290175692,0.0221978771932975,0.1632043754800409,0.8556572821612639,0.0453338641293281,0.0328081242741394,0.210364773243302,0.0382382721646762,0.0311863035876382,0.0348085958220421,0.4880048157026383,0.0951250186749698,O=C1CCc2c(cccc2OCCCN2CCC(O)(c3ccccc3)CC2)N1,2,2.580340964,1000.0000008054167
3697,0.4422974528782175,0.7624017920948603,0.0140659949721886,0.3169750243203937,0.5078731771864691,0.0353011962482369,0.0119872743217063,0.0199628429480521,0.3490765967529692,0.4137952611387685,0.0613907930148442,1.0,0.4815945834881786,0.3564730362892326,0.1729517365323779,0.9462410671386462,0.0,0.3752216144252526,0.0127619834413893,0.0265811120099755,0.8565390512831625,0.0176028829360802,0.0184023462377671,0.198449803484379,0.1030586821268862,0.0039269801364354,0.0348414565799411,0.4879385763930798,0.0,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,2,1.947543997,4000.0000010698664
3698,0.5736004073339671,0.9364584373937996,0.0237336447673152,0.2673294653253074,0.5675802849989601,0.047792594482617,0.0123708791804161,0.0436467033176756,0.3524376844713837,0.3769926421096211,0.0671446720717346,1.0,0.5250595505715879,0.356332292310096,0.1939726140396632,0.9455380973404556,0.011618231437381,0.3753957388220168,0.0215333776333039,0.1547028936243621,0.8541240780772642,0.0422818729152641,0.0321464844304943,0.4141170326233055,0.1561064926562014,0.0210400472566308,0.0347801105524272,0.4881771689446345,0.034591834358961,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCC(O)CNC(C)C)cc1,2,2.675423615,999.9999991741536
3699,0.5884738570013692,0.7303764513590957,0.0412597240642134,0.3142879007636613,0.4724325098558967,0.0349714871712776,0.0089355916319981,0.0674040620619885,0.3472818118984332,0.5108686368687542,9.134120781371808e-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)CC1,2,2.487990743,960.0000005171453
3700,0.5741892041302974,0.9411962220325868,0.0182782715414002,0.0315772631804467,0.3572683526100558,0.0208265225705754,0.1359126968019883,0.0085720004606992,0.3468294035123203,0.4219321215484443,0.0073150520623366,1.0,0.835922589182308,0.357473367940239,0.2871033882240886,0.8464000086912081,0.0099489743934044,0.5501391139498313,0.0195937572960255,0.0,0.855020030440491,0.0044862449501523,0.0303505516464156,0.0392661070671372,,0.0069812980203296,0.2040022051874261,0.4879909667303549,0.1045519248660965,O=S(=O)(NCl)c1ccccc1,2,2.221786056,1149.999999012393
3701,0.5755039554005654,0.9354204105492474,0.0133098438211365,0.2568142342070139,0.4570419881430765,0.011719501361781,0.0109552579332545,0.0258725069857828,0.3524360148098829,0.3360655222550141,0.0492224791221697,1.0,0.5191868426460937,0.3572462267890471,0.154466661252185,0.9500429560272028,0.0,0.5067951577121477,0.0120759325443149,0.1098562105138165,0.8533600453193769,0.0196740265250313,0.0201356163265041,0.1232467687269112,0.0345428495674741,0.0130649494880503,0.0347526002551054,0.4882402752322472,0.1341803034570781,CCOC(C1=NCC(C)(CC)CN1)c1ccccc1,1,3.07318661,219.99999988064866
3702,0.5740450953784311,0.765922496317112,0.0092915536728755,0.2289871870255461,0.5552638255211756,0.0126340903972739,0.2091796417155258,0.0300259220425637,0.3524254231373009,0.3537492699207408,0.1242762211982258,1.0,0.4856867926072256,0.3552463439356917,0.1674850067465673,0.940210524709498,0.0060587090966886,0.5425294434347909,0.0084301646881341,0.0481987808456603,0.7119250455382803,0.0358800957600902,0.0192667057867894,0.383416358847369,0.1387323517525577,0.0152089350886782,0.5908965448867177,0.4883120463596572,0.0421593599133551,CCCCCCCN(CCCCCCC)CC(O)c1cc2ccccc2c2cc(Br)ccc12,3,1.709758268,9999.999991870529
3703,0.5956316267709096,0.9363999601316866,0.0182149290366,0.2616952052221305,0.3877163973310492,0.0126340903972739,0.0660659839255316,0.0222118480391943,0.3525147231981851,0.3497913624553777,0.0285147803335563,1.0,0.7255323774157062,0.3583691981130509,0.2346813929331866,0.9554828362992028,0.0053748415262029,0.564115078986628,0.0165262836515148,0.0480280167497522,0.7345861092937522,0.0149541498338411,0.0305066557359193,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.2040105728152348,0.4883121810310595,0.1906902390045489,CC(C)(CO)c1cc(Cl)nnc1Cl,2,2.645593202,500.0000003593425
3704,0.5735990192195188,0.7076322323415251,0.004762564579663,0.2779145726899594,0.3888966969920191,0.0,0.0073799576845002,0.0122777884369233,0.6512834619196406,0.2254690323242212,0.1126666595882326,1.0,0.422760566336739,0.3607631797707137,0.1079587169616635,0.9673426939936276,0.0,0.6477513198312048,0.0043210430847147,0.0528631719455289,0.5711762840002355,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0444287085449339,0.0174593401207003,0.5356920017063186,0.0988208869896716,C1CCC(NC2CCCCC2)CC1,2,2.292311163,925.000000288655
3705,0.5749613022723994,0.9363804555355916,0.011651061976682,0.2679627744444366,0.4125873764637744,0.0118621935246749,0.0115009864598204,0.0062086952830543,0.3413532379653142,0.3587836756678531,0.0389142321660431,1.0,0.5260410593248196,0.3568022076885123,0.196098122866894,0.9478798648362164,0.005497857406268,0.5548923718203298,0.0105709308381674,0.0,0.8556954111026279,0.0078926759647591,0.0120151723366771,0.0918168695864743,0.0190096627068851,0.0060459814369954,0.0348054573006172,0.4880189985808032,0.0797908730439459,C=C(C)c1ccc(C(C)(C)N=C=O)cc1,2,1.660324212,4400.000003377978
3706,0.5956331647343085,0.937860510871764,0.0248223440685682,0.0157230504475857,0.4628309425528685,0.0458234632997346,0.1437067398451552,0.044273318283851,0.3516070973239231,0.3946977932657543,0.0290133267232692,0.8960103654385785,0.7738289138194531,0.3637467135989365,0.2004299384770054,0.8234998018177734,0.0056513233957859,0.4114780618439897,0.0568021407661499,0.0311036371654511,0.8539208454081415,0.0155408083777263,0.0661076271670156,0.0351916988357081,0.0072535438822354,0.014866135620741,0.1749166028036843,0.4881716847222128,0.1272658747555073,CCOP(=S)(OCC)SCc1nnc(OCCOC)s1,0,3.988,36.84893580145402
3707,0.5925460564692597,0.714357295771614,0.0351511312575466,0.2758035741943058,0.3985807528740884,0.0241699795576931,0.0065988714004542,0.0382720695582933,0.3473350979736493,0.4120478698445262,0.0095658209163945,1.0,0.6805056861124225,0.3613006293949057,0.149733567289921,0.969910407317476,0.00499500221899,0.4938651852939776,0.0318923869901761,0.114256477478867,0.9952015448305036,0.0063445084526332,0.0439084549246237,0.0502146374023231,0.0048356959214902,0.0128254634190825,0.0349598587790204,0.4852617090687614,0.3502129015128855,CN/C(=N/[N+](=O)[O-])NCC1CCOC1,2,1.901319602,2538.00000175777
3708,0.5749616268629707,0.753908250550115,0.011651061976682,0.3235818665254678,0.3908069381597212,0.0118621935246749,0.0123760481197068,0.0062086952830543,0.3413797180430475,0.3702709898230173,9.134120781371808e-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=Nc1cccc2ccccc12,2,1.788866131,2751.0000021077653
3709,0.5956320467379557,0.7521343734514641,0.0182149290366,0.2942716144234167,0.426667096330654,0.0126340903972739,0.0660691605049971,0.0155330498985182,0.3542892606828415,0.374431013954607,0.0103079165089854,1.0,0.7141804987899225,0.3569579152241207,0.3078262494377861,0.9484124281718072,0.0,0.5677993247124642,0.0165262836515148,0.0948232324890504,0.734694360027637,0.0290274758142811,0.030941100524052,0.130449186515477,0.0812578129010178,0.0081620749399439,0.2040105751746734,0.4883119314547804,0.157539924792945,Cc1c(Cl)cc(-c2ccc(O)nn2)cc1Cl,3,1.406673841,10001.000001646362
3710,0.6024148912287666,0.7444684256017352,0.0428947524693679,0.2851879005561657,0.4380726863405659,0.0363584774466237,0.0103714390589173,0.0481392895872085,0.3472507052304048,0.4302882808873151,0.0180135341573786,1.0,0.6972328361261015,0.3577655758382163,0.2131964770055639,0.9525748703528564,0.0180421506336857,0.4735354335645333,0.0389181228785402,0.1353488260279088,0.8558251802469037,0.0495132024493513,0.0433588452378784,0.1087571327962022,0.0831011431271958,0.0310848488348426,0.0348170996376199,0.4879707814527491,0.2867549603648622,CN1CC(O)C2=CC(N=NC(N)=O)C(=O)C=C21,3,1.373293461,10001.000002601504
3711,0.996523728631667,0.9361534310089736,0.0174191888200479,0.2754039532410317,0.5003684661372841,0.032587057488373,0.0114133447620663,0.0092962008399518,0.348902316349398,0.4675955075724234,0.0290789373877987,1.0,0.6993467630538021,0.3568706979091016,0.2631651107016213,0.948302542231672,0.0228183122772897,0.4764316962653609,0.0158043138593056,0.0286317194552897,0.9966184649549592,0.0316509073822686,0.0435606107275171,0.2232028470732658,0.086051131112037,0.0148126545206389,0.0608763472713781,0.4131882997563133,0.1160173653945024,CCn1c(=O)c2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O,2,2.34804122,1500.0000005918985
3712,0.4403905079097072,0.9378604625968044,0.00730814149132,0.0157205422197861,0.4528229134461263,0.0223844605761725,0.1437072279664502,0.0185604064735928,0.3516189734273007,0.3757044180620899,0.0277482026646801,0.8990251557906519,0.7743424694832581,0.3574677935727229,0.2653499927631977,0.8234936337368112,0.0056513233957859,0.5303366428745752,0.0398556060415581,0.0214165510182173,0.8535571371844408,0.0161929921688284,0.0512697110746072,0.0777892250834933,0.0239506741958061,0.0052359735152472,0.2040106227372804,0.4882730195502198,0.0,CCOP(=S)(OCC)SCSc1ccc(Cl)c(Cl)c1,1,3.627319819,89.00000002495474
3713,0.5755140903572615,0.9361516236084088,0.0096557730754765,0.2657270447628134,0.4474260515934942,0.0,0.0117286971649689,0.0191937088451067,0.3530988560698326,0.3024108836557121,0.0686389859456524,1.0,0.467973991859375,0.3566017008512863,0.1512258625968047,0.94689542462304,0.0,0.5257092735006008,0.0087606185233742,0.0567212543406513,0.7164423966107669,0.0208437946420823,0.0133293072564344,0.1254735421736021,0.0673185671052542,0.0131380684921482,0.0176401548177904,0.5353043813036111,0.1393885880631129,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,1,3.026341379,229.99999983742694
3714,0.9978893849399582,0.9682987623538252,0.0199568479186048,0.2419770042730985,0.4825485364599096,0.1303482299534923,0.0063246546428756,0.0422595444327429,0.3524241532787482,0.5358664118116518,0.0530752064042264,1.0,0.6845259559288466,0.3614360475971422,0.2896174378918959,0.9709103118436732,0.0467104702937734,0.5726680719997209,0.0181067150374454,0.0,0.9979937953872088,0.0602728303000159,0.0866500901051215,,,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,0,4.274033817,18.999999995282167
3715,0.5775910712883678,0.9349775276466042,0.0248342207882182,0.2696273014998512,0.4123572466330075,0.0,0.0660245585003153,0.0273924764203006,0.3524242828045741,0.3780219949793588,0.0491308074672149,1.0,0.6214951770780192,0.3610539337543528,0.1665669190335123,0.9688111790459234,0.0,0.5625088537478569,0.022531922918051,0.0528631719455289,0.722699907351364,0.0144410045370474,0.0391411666401109,0.0121980016170958,0.0217606316467063,0.0024334605870882,0.2040017843642617,0.5350171641242151,0.4174517264102876,CCNc1nc(Cl)nc(NC(C)(C)C)n1,2,2.15979223,1590.0000018078192
3716,0.4429421669666757,0.7098168197216531,0.0312357726795858,0.283193743116774,0.4686069536552653,0.0707450846593678,0.006264462035196,0.0376934242552464,0.3488700695002952,0.4063369576581711,0.0965948776650741,1.0,0.5367764261123579,0.3618623241390662,0.139930254511925,0.9724117877965662,0.0060587090966886,0.4140290602299193,0.0283400082613458,0.0842686046560849,0.8571648761859463,0.0,0.0373404624832873,0.1186704538423013,0.0233258526649072,0.0,0.0348766563333036,0.487863022333467,0.0,CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,2,1.975384413,3199.9999976134213
3717,0.5815807788978604,0.7291478118293829,0.0299807993032324,0.1176771994276255,0.4902088268014227,0.0248148841216949,0.1356455788452227,0.0227795279389423,0.347284931629556,0.4643794082034985,0.0354949419852012,1.0,0.6497173097880455,0.3572272701036653,0.2291644032917827,0.8493040248498905,0.0,0.5105671604443132,0.0362888597546739,0.0732445092777691,0.9952009310059472,0.021916218546247,0.0370851040414708,0.2159033710202988,0.0524684198321776,0.012091962873991,0.174501700212856,0.4852873077583708,0.1083882122918748,C/C(O)=N/c1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1,3,1.615961882,7999.999991725066
3718,0.4400404719729618,0.7043108348579347,0.00365407074566,0.2958801324982621,0.2677615743295912,0.011719501361781,0.0088252278680304,0.0134201716986649,0.3523538340054392,0.263660525515631,0.0295314241124171,1.0,0.4549299252087643,0.3591530183481986,0.1050752565993125,0.959346625067208,0.0,0.4930047444425245,0.0033153140209407,0.0311036371654511,0.8533462089743383,0.0,0.0060803883470607,0.0182557251738753,,0.0,0.0347571086490664,0.4882213674678002,0.0,C/C=C/C(C)OC,2,1.918,1209.7584153813023
3719,0.4422725908918636,0.9375725894219382,0.0104119242265286,0.2458948809516266,0.4088163235753261,0.0235816948864559,0.0664061520654295,0.0171561778217746,0.3490641920819859,0.4518054166541771,0.0356511161074534,1.0,0.7127968380059038,0.3597986789462664,0.2973606618911553,0.9611398821459226,0.0102262712915428,0.4138723128515481,0.0094466694204486,0.0,0.8565237268580971,0.0,0.0405714590459286,0.0264682538740975,0.0239506741958061,0.0,0.2040405758255605,0.4879543390811686,0.0,CCCCOC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl,2,2.177368021,2090.000000004929
3720,0.5732483435701641,0.9414119745499532,0.0533502246679467,0.0320164070539918,0.4579564477521057,0.0641810172885227,0.1359578986688753,0.0262860389827854,0.3449566326559706,0.4595911575909339,0.0145387629168595,1.0,0.7702852447301954,0.3559512176936925,0.2851737311918177,0.8460923362457248,0.0298045866342459,0.5613666226799097,0.0544243099082271,0.0720077784848557,0.8553377952592095,0.0234971577457634,0.0539290048580136,0.143364772834196,0.088255949006193,0.0097704595929938,0.1745610704526593,0.4878236837946601,0.0587613084682793,Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12,3,1.481853325,10000.999990960536
3721,0.9965238397037532,0.9388868827722764,0.0218689997822601,0.2554859598812624,0.4826568150293402,0.056940649247428,0.0111272062998845,0.0217327596153558,0.3524268821741482,0.5835307454195204,0.0381775413450134,1.0,0.7034106985808178,0.3571462433936447,0.2247450730752975,0.9495187948457028,0.0118747080817175,0.4710075456450689,0.0198415976724555,0.0785581194665064,0.9966235088030222,0.0133295180723981,0.0425928646699791,0.1373747734432123,0.0299713482818298,0.0102347602491933,0.0608763657633773,0.4131883948898099,0.1139654812200034,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,2,2.643913233,709.0000002867804
3722,0.5736912586779923,0.7126540897559033,0.004762564579663,0.2866574522266972,0.3717943699004467,0.0,0.0660272532265495,0.0132945681030514,0.3525888093471615,0.303745937221819,0.0286976568648714,1.0,0.5349022331268682,0.3572435039864821,0.1802253078693669,0.9499070057025216,0.0,0.6057981218325831,0.0043210430847147,0.048404386646586,0.5763184018193498,0.0125062767852494,0.011976918731763,0.1053592133340531,0.0140064392381388,0.0060459814369954,0.2040017829545873,0.535669521651504,0.0962613396644306,CNC(C)Cc1ccc(Cl)cc1,1,3.222673914,110.0000000886831
3723,0.5739304718802922,0.7246549738971662,0.0206021496862566,0.2705662975123075,0.2934762985034055,0.0,0.0069917628005177,0.0062954657452067,0.3524212524744479,0.2421338904399392,0.0485715884059391,1.0,0.4632243813706226,0.3609249327141008,0.075106407254544,0.9681062497395976,0.0,0.7238598846538701,0.0186921930281424,0.0,0.4530210834702826,0.0,0.0111636242770213,0.0277427029091172,0.0145070877644708,0.0,0.017485797930843,0.5357003591030423,0.2626681222313599,CCCC(C)C(N)N,2,1.837349322,1690.0000007924643
3724,0.609020528059536,0.7395785699223519,0.0253013717611195,0.1180083408459113,0.4322598985969401,0.0118621935246749,0.1356450741508036,0.0504619785351765,0.3491291497392045,0.3343398990192434,0.0384878064318501,1.0,0.6557251407434003,0.3626073810610156,0.158058085518251,0.8493956319992789,0.0,0.4957592109678909,0.0320432463497422,0.1413521638078939,0.8556516195771128,0.0125062767852494,0.0463157856773351,0.0482426727733842,0.0029014175528941,0.0074312178552165,0.1745016956477088,0.4880206685553739,0.3744568124723539,CCN(CC)C(=O)CCSCc1nnnn1C,2,2.7115761060000003,500.00000002573006
3725,0.6044487576703343,0.7576797586818106,0.0201983412181555,0.3363797887516406,0.4378080161685965,0.0118621935246749,0.0106883270311114,0.040393151549149,0.3490628027133156,0.4019271220846515,0.0103079165089854,1.0,0.6191878351084772,0.3574503871433316,0.2082084599648202,0.9510910139745312,0.0,0.4974064574188706,0.0183258202977676,0.0616637058756298,0.8556567084374046,0.0323788731259202,0.0333381502078402,0.0717977459952981,0.0456588129002588,0.0167151403686828,0.0348051511008575,0.4880206887414969,0.3048508483617567,Cc1c(C(=O)N(C)C)nnn1-c1ccccc1,1,2.663269243,499.9999995934047
3726,0.1788619842400032,0.9376819939291458,0.0,0.2138126513010835,0.4262911998057921,0.0,0.2092172751166708,0.0093136216930168,0.3546739685165423,0.2573754884140809,0.1178143512037079,1.0,0.463089744505385,0.3601562599864182,0.1562289169775381,0.9633419937334888,0.0,0.6925260407952304,0.0,0.0400352944450068,0.5723157049524342,0.0108307534027855,0.0118006479370851,0.1092405920758934,0.0072535438822354,0.0,0.5909052779214891,0.7904385936827609,0.0,BrC1CCCCCC1(Br)C1CCCCCC1,1,3.2245133310000003,210.00000001393764
3727,0.4422691760392401,0.708909395187147,0.0104119242265286,0.2851344986478044,0.3334798293444476,0.0235816948864559,0.0082178470397619,0.0127756549743119,0.3417643325971298,0.3907752832331036,0.029998971518738,1.0,0.499055807033069,0.3596989471289674,0.1308306214778949,0.962017977613208,0.0,0.4148698167774053,0.0094466694204486,0.0280895348853616,0.8565174050031205,0.0,0.0122248556949949,0.034874270678358,0.0072535438822354,0.0,0.0348392585939707,0.4879543965428733,0.0,C=CCOC(=O)CC(C)C,1,2.791165652,230.0000000596523
3728,0.5956827334196337,0.9382161671031356,0.0416041489340644,0.2668355665588786,0.4930113248560928,0.0356038253216769,0.0109392605863206,0.0153478392351927,0.3472764552875369,0.4660164617068092,0.0574873158318387,1.0,0.6747239262830556,0.357240717485391,0.2243011350107149,0.9500830813859455,0.016005852298342,0.1573675234037478,0.0377471668971462,0.0530777646239325,0.9953534367743304,0.0881666445142457,0.0514789810242082,0.0991009545726234,0.0507696226110355,0.0362414619516438,0.0349605626949534,0.4852862192739803,0.2257781435039551,CC1(C)OC(C)(C)c2c1nnc(-c1ccc([N+](=O)[O-])cc1)[n+]2[O-],2,2.597032546,800.0000001478415
3729,0.4422706405701824,0.7078300757239603,0.0104119242265286,0.2985405655099368,0.4575104038664176,0.0235816948864559,0.0072863104983289,0.0127756549743119,0.3491190678886096,0.3896901741663466,0.1531672077302894,1.0,0.4316844393716414,0.3609477163364109,0.101762668238976,0.9681394438505372,0.0,0.4102452391825316,0.0094466694204486,0.0280895348853616,0.8565180819692848,0.0,0.0123803673812489,0.0413306406015538,,0.0,0.0348393063625452,0.4879542508013208,0.0,CCCCCCCCCCCCCC(=O)OCCCC,3,1.550967859,7999.99999554375
3730,0.3453226027438374,0.7423234377552486,0.0,0.2476185925133283,0.3579782619818704,0.0,0.0662057724639799,0.0218050461617992,0.3543389854704095,0.3280508689726178,0.0318287809875879,1.0,0.6154781484001471,0.3590216047166276,0.3741799324351137,0.958141585766662,0.0106744399006462,0.6654025693207347,0.0,0.0220150303718308,0.5757200953353675,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0069812980203296,0.2040369596861051,0.7884792753300225,0.0,ClC1=CC(Cl)C(Cl)C(Cl)C1Cl,2,1.939,2927.3024573618504
3731,0.5815760335154014,0.937862979005904,0.0280409350937271,0.021242771754384,0.4344458611257763,0.0457574845886798,0.142906627389062,0.0194138528525794,0.3472894236728308,0.4703179679014707,9.134120781371808e-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-])c1,1,2.774744637,499.9999999191901
3732,0.4550734132605958,0.935192583590578,0.011662938696332,0.2659411431806689,0.2707471917108931,0.0250993269099694,0.0070129226940833,0.0110390545050698,0.3524658694710765,0.256603104084374,0.0484803835295788,1.0,0.4939009570035041,0.3608852703681457,0.0904417643839736,0.9677385943364591,0.0,0.6111797946988025,0.0105817065067078,0.0,0.854928711684723,0.0,0.0116052845125203,,,0.0,0.0356771963142014,0.4824984785290249,0.0,CCC(C)(C)OO,2,2.316951387,502.0000002595187
3733,0.5911804054039929,0.7283028704336874,0.0129337476988855,0.3587911777813254,0.3394917832241123,0.0,0.0106761626072862,0.0071869615932461,0.3418154452942153,0.309237170412144,9.134120781371808e-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)c1ccccc1,1,2.781847887,224.99999982984028
3734,0.4414063547329578,0.5195603901276755,0.0147667214315406,0.4227155788976123,0.2013510263114029,0.0244962839219488,0.0079388863309229,0.0115792732019162,0.3417803128016325,0.3735391887686363,9.134120781371808e-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,2,1.941785126,824.0000004731545
3735,0.5785492810816428,0.7529776578072787,0.0360893921098992,0.3026383514885715,0.4152761391166015,0.0128832962891735,0.0076264305229661,0.028378629933954,0.34903862263334,0.4147807595993698,0.0285147803335563,1.0,0.6295245656920406,0.3601173068206911,0.1646372926422729,0.964613422590408,0.0,0.489149266468193,0.0327436648048705,0.0838023212225456,0.729779372119204,0.0226520656457604,0.0385702983870001,0.069849259420623,0.0217606316467063,0.0203487489379515,0.0347620024456409,0.4876993964036291,0.4109595365482199,N=c1nc(N2CCCCC2)cc(N)n1O,2,2.199768875,1321.00000136975
3736,0.5736702235251971,0.7394803451558782,0.0230725073734634,0.3212169776992515,0.3716291027581967,0.0126340903972739,0.0109111584823047,0.0184566802541632,0.3526673140015832,0.3346735267675845,0.0097486974477096,1.0,0.5752187470863299,0.3572578923099256,0.1570496895357996,0.9500603054214946,0.0,0.6178019674394566,0.020933532084553,0.1102339071953101,0.7122061246648118,0.0125062767852494,0.0181202187125757,0.0815316340151719,0.0145070877644708,0.0060459814369954,0.0347353976532226,0.4883121240558272,0.1921136048037991,NCCNCc1ccccc1O,2,1.652492005,3699.999998790673
3737,0.098171029123603,0.3049049991972882,0.0,0.2478093624996923,0.0,0.0,0.6410879786175172,0.0098501514193333,0.2463405926454837,0.2900846122241985,9.134120781371808e-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],2,1.323169092,2000.99999853979
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3761,0.57471453546447,0.7125432366704484,0.0155149547694926,0.3168468876075709,0.4109220997315987,0.0235816948864559,0.0098881195389978,0.0178138843021044,0.3417156524913767,0.4124014396809674,0.0292568759261472,1.0,0.5661285829396122,0.3581851949764144,0.186830244463846,0.9548454132755968,0.0,0.4145523455064255,0.0140766150033224,0.1066898840498774,0.856520275138799,0.0103605389184842,0.019042282057937,0.1050508087338609,0.009937452469845,0.0046831970833925,0.034839290044128,0.4879542478219635,0.084690275650408,C=CC(=O)OCCc1ccc(CC)cn1,2,1.634,4767.5798660987075
3762,0.4422698787710462,0.9349723004282972,0.0104119242265286,0.2020043142189326,0.3819541330654888,0.0235816948864559,0.2093929872841333,0.014941773920967,0.3490906290842536,0.3936217445307387,0.0426353305938912,1.0,0.6497334296469918,0.3608535652606073,0.2243240534963093,0.9675367041252256,0.0021269069909714,0.4146021655799312,0.0094466694204486,0.0,0.8565196668457715,0.0,0.029006659326992,0.0456037057445697,0.0145070877644708,0.0,0.5909170531239806,0.4879543729277495,0.0,CCC(CC)C(=O)OCC(Br)(Br)Br,2,1.978753262,3999.9999971132634
3763,0.4550744626221952,0.9363692286310036,0.011662938696332,0.2682666969779298,0.400255760323411,0.0250993269099694,0.0112811941370389,0.0053770360305218,0.352426647680222,0.3065484724707167,0.0579548632381597,1.0,0.4861511203933007,0.3569835120825202,0.1514307683149456,0.9487531812079544,0.0055595223406923,0.592777559525085,0.0105817065067078,0.0,0.8549306066477763,0.0078926759647591,0.0117564970905063,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0356772300431462,0.4824984785195445,0.0,CC(C)c1ccc(C(C)(C)OO)cc1,2,1.744346638,3499.9999984982373
3764,0.5958784717316921,0.7678616983087913,0.0208673964251073,0.324563212100754,0.5022166519831917,0.0,0.0113748981767665,0.0196045631700455,0.3491186859918049,0.4298067418538578,0.0205244918101572,1.0,0.5861461540538778,0.3568744320781163,0.2537617469640448,0.94831005732003,0.0,0.4858353669295399,0.0189328496255455,0.0265388823119662,0.8556892922929109,0.0556420431663579,0.0345723036907359,0.2257490121771278,0.1074657787921595,0.0279826416814537,0.0348054336748175,0.4880197612751447,0.2242044349598803,Cc1cc(-n2c(C)nc3ccccc3c2=O)n(-c2ccccc2)n1,2,2.244914553,1799.9999994770383
3765,0.4429682698816364,0.9410251999329068,0.0275817019339258,0.0293541327339381,0.434124146091612,0.0545053967942716,0.1359913421823906,0.0283120345835404,0.3457182052829955,0.4576344722935624,0.0175316273635084,0.8578265943562432,0.6888582254850909,0.3574605652209845,0.2033968469719819,0.844749427073468,0.0173037599914764,0.4459189745198994,0.0315583412654226,0.0584711077221143,0.8552680054794881,0.0088432731222457,0.0442852875178842,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1745503963379651,0.4879199649183368,0.0,CCP(=O)(OC)Oc1ccc(S(C)(=O)=O)cc1,0,5.541370157999999,0.8000000003777066
3766,0.5742355797248047,0.93636900168234,0.0944872226291098,0.2525721794209693,0.6700474569674302,0.2042325448164237,0.0104555336498066,0.1892533973548897,0.341706520464324,0.4046035990262057,0.2823040686097741,1.0,0.5542986909785378,0.3578733019792491,0.1452696220402496,0.9530818217367396,0.1387856199928388,0.4129214281915028,0.0857276270181928,0.1960545483101349,0.8569887012435162,0.0522618619842911,0.1135371682186483,0.4623193409535223,0.5468914002139019,0.0174463933650688,0.0349313497006996,0.4878839338854427,0.0198034296581405,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,2,2.2629785680000003,4999.999995330586
3767,0.57473955093468,0.7119106624019023,0.0166234486034957,0.3615463620861436,0.3388082184791351,0.0118621935246749,0.0092913845712115,0.0110722843636215,0.3473657992491203,0.340223231856351,0.0103079165089854,1.0,0.6366369141716723,0.3586459938638792,0.2110546471942216,0.957187781451856,0.0,0.539057536442509,0.0150823440670964,0.1093899724043213,0.8556414899560503,0.0063445084526332,0.0187966807336889,0.0466574788514509,0.0072535438822354,0.0054076901935295,0.0348051361207242,0.4880208104470145,0.2476520732242752,CC(=O)Nc1ccncc1,1,2.484695546,446.00000007268636
3768,0.5735977495137223,0.7037156571316141,0.0207803004810071,0.2884691832211816,0.3131462271604935,0.0252681807945478,0.0054223998457897,0.0359596090204992,0.3524212595796746,0.2637193172515178,0.0385383564146769,1.0,0.5508484565311995,0.3623961038354001,0.0913836663624096,0.9752154867817698,0.0,0.665151066907528,0.0188538280562489,0.0572634389105794,0.7114604571561073,0.0,0.0176592015653123,0.0298114743736508,0.0036267719411177,0.0,0.0347445587965318,0.4882608176180329,0.1348015109288366,CC(O)CNCC(C)O,3,1.362321687,5783.000004228235
3769,0.4399111678027088,0.7069591699600652,0.00365407074566,0.3202249197229352,0.3491861812274848,0.011719501361781,0.009151708346392,0.0134201716986649,0.3473365278372786,0.2681288142335223,0.0394734512273189,1.0,0.4381044047802315,0.3588902549924101,0.1178610781917557,0.958067219193256,0.0,0.4980570718836261,0.0033153140209407,0.0,0.8532395478382275,0.0,0.0065300909790541,0.0209959365459228,,0.0,0.0347525435174031,0.4882404356915326,0.0,C=C(C)COCCC=CCC,2,1.748743029,2750.9999987559777
3770,0.9965967440447734,0.9361524147486352,0.0113541439854312,0.227060183622671,0.4386921848738424,0.0434494099844974,0.209253962448896,0.0101390340728975,0.352995943798975,0.5012568796180537,0.009205005846731,1.0,0.7859416198997943,0.3573531667447661,0.4732575446904957,0.9496453984302968,0.0176858145172782,0.5738222418613617,0.0103015391246565,0.0,0.9966646578774256,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909140113909556,0.4131277151893634,0.1507269510614239,Fc1c(Br)c(Br)c2nc(C(F)(F)F)[nH]c2c1Br,0,4.659998177,9.64400000668819
3771,0.4415751708018429,0.7584366422080406,0.0135157069617371,0.3221801479335341,0.4508358462972754,0.0237243870493498,0.0119393294273945,0.011754967018168,0.3489040830736274,0.3789904532546957,0.0197823962175663,1.0,0.4960293228111505,0.3565390685961794,0.2657725216287003,0.9464995466520908,0.0,0.5301070077030413,0.0122627107990158,0.0973549953177641,0.8558243220089322,0.0353174172904706,0.0119723533288176,0.2547329619328591,0.1510889036489713,0.0146828195105527,0.0348147630482846,0.4879715014725825,0.0,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,2,1.876755642,3138.0000003228165
3772,0.5958584127483582,0.7627557520919768,0.0224034521665116,0.3109216927592921,0.5274147167929936,0.0353011962482369,0.0114133735087063,0.0551594129688761,0.3491136579869863,0.4207424632589885,0.0292568759261472,1.0,0.5808082952372113,0.3568968179882367,0.1916568017663741,0.9484517819068432,0.0,0.4014761227808684,0.0203265027567751,0.0286317194552897,0.8565445360103935,0.0517386747165087,0.0405158467137948,0.2553470484666414,0.0703176894610858,0.0233172581661823,0.0348413812888544,0.4879392439859313,0.1427907237721538,CCCCOC(=O)c1ccc(-n2nc(OCCN(C)C)c3ccccc32)cc1,2,2.58146722,1000.000000353345
3773,0.5737717613457576,0.7672858734175717,0.0230408361210633,0.3160563509315529,0.5736261682145908,0.0237243870493498,0.0123100023666028,0.011754967018168,0.3489042018887298,0.3936090657716577,0.0613907930148442,1.0,0.5179432178301324,0.3565856373904951,0.2299634350489578,0.9467618413948066,0.0,0.5314798684266043,0.0209047969684452,0.0984393644576202,0.8558274424919144,0.0720933880563087,0.0258754003123129,0.4409210912848904,0.4343652328000411,0.0230503042285453,0.0348148692223981,0.4879715014724404,0.0723653467567035,Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1,3,1.880381895,6251.0000037730915
3774,0.4422719264100636,0.7069630545392535,0.0104119242265286,0.2981233109050654,0.4571758178609632,0.0235816948864559,0.0073442930010046,0.0127756549743119,0.3473329839778816,0.3915215184758027,0.1531672077302894,1.0,0.4316844393716414,0.3609208549195854,0.101762668238976,0.968016875622824,0.0,0.4099016135716095,0.0094466694204486,0.0302896683678868,0.8565177809056583,0.0,0.0120640284503302,0.0250572868156203,,0.0,0.0348393240400278,0.4879542319345431,0.0,CCCCCCCCCCCCCCCCOC(C)=O,3,1.5789965819999998,7500.000006188106
3775,0.5958626599539112,0.7646803624627418,0.0242522615253666,0.2909231403549305,0.4664802021241029,0.0126340903972739,0.0107032236464416,0.0332968714133151,0.3490869299252431,0.4330718202970649,0.0399308759449039,1.0,0.5898724362792797,0.3574503876899971,0.1737354348680402,0.9510908308989816,0.0061817249767537,0.5070597270724746,0.0220039151595696,0.0249095518360074,0.8556884391448812,0.0422704088827978,0.0329755517556616,0.1210693948367459,0.0768312661215753,0.0221028133459301,0.0348067041366692,0.4880112107498421,0.1991113955977566,CCN(CC)C(O)c1c(C)[nH]n(-c2ccccc2)c1=O,2,2.571,739.4149638009611
3776,0.4410995746930839,0.9378564568539156,0.0109622122369801,0.0212427528767311,0.3671619734446011,0.0335766908642588,0.1429069136421388,0.0327466968051777,0.3513586776932793,0.4280285492124738,0.0103079165089854,0.8901629901625363,0.6857541524419879,0.3637785061283817,0.1631127690910214,0.8269885752862774,0.006668792743928,0.5325686043184155,0.034083439593398,0.0873746114050403,0.8539570369141432,0.0,0.0382861563143955,,,0.0,0.1748349763460728,0.4882528147725447,0.0,CCSCCOP(=S)(OC)OC,1,3.487215702,75.00000004254797
3777,0.581579517194694,0.7301463332564524,0.0273797976998752,0.3466875059761919,0.3397011527746409,0.012180793724421,0.0106896270053137,0.0050394769050991,0.3473598246578392,0.4268267189296018,9.134120781371808e-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-])c1,2,2.407881675,540.0000005076529
3778,0.5960815423795871,0.7740841053220041,0.0278311130465765,0.3103058172733105,0.5522797327850716,0.0354438884111308,0.0112705728717745,0.0214085817312115,0.3472225502293584,0.4455864816965569,0.0292568759261472,1.0,0.5805189942685842,0.3572673710443421,0.2497089054686883,0.9501184343963466,0.0059250464290919,0.4612106801864856,0.0252509832797543,0.0280895348853616,0.8567554679091748,0.0582688567300929,0.0397607177526403,0.3888918975057688,0.1275459676320468,0.0346757872345031,0.0348498670853047,0.4879011547332488,0.0900381315384572,CC(=O)CCc1c(OC(=O)c2ccccc2)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.264589774,2319.0000011578845
3779,0.4422741386804085,0.958750734715082,0.0227755893822126,0.2336064963183605,0.5592353532272532,0.0371303743192227,0.0109380476419114,0.0225914894434716,0.3472450416065623,0.4006499340320344,0.1753590977040846,1.0,0.4497614344806672,0.3576782596491703,0.137121464666508,0.9521524776644512,0.0112998879552949,0.5804376725500323,0.0206641403710421,0.0,0.8556599962874541,0.0846836401685053,0.0172662145469574,0.2402265239413924,0.0549293716364737,0.0435118134296321,0.0348402186310467,0.4879407167404047,0.0,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]2C1,2,2.358611476,2000.0000007436338
3780,0.5882406206811057,0.9379872246030244,0.0211841089491082,0.2567469062126416,0.5469358259224679,0.0237243870493498,0.0109982917925098,0.0170437639821379,0.348924938129921,0.4017259323844476,0.0576803150518898,1.0,0.5537164113988426,0.3574504482457594,0.215948450342255,0.9510910306578734,0.0053748415262029,0.5283422688465558,0.0192202007866237,0.0520192371545402,0.8558456379924468,0.0715873323945554,0.0339145319183966,0.2988952010135734,0.0448841096828695,0.0369498184334277,0.0348150190819074,0.4879708987326794,0.1329222922272354,CCCCC1(CCc2ccccn2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,1.963285056,4499.999996074767
3781,0.4414173558156384,0.729584568835532,0.0067578534808685,0.2981340760402615,0.339655642293069,0.0118621935246749,0.066066278796676,0.0053620662121454,0.3473602658162273,0.3684424780577721,9.134120781371808e-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)cc1,2,1.7379228130000002,3199.9999965757597
3782,0.996523648511842,0.9377245452854732,0.024386864348067,0.0202683831072023,0.4879733558389206,0.0671523117889666,0.1429423168727113,0.0243996550642077,0.3472156697880515,0.4922060336273052,0.0281539652638927,0.8713537604637394,0.8812345007408459,0.3572375503756124,0.2475542406840523,0.8264913970188007,0.0286282725542054,0.4259042392556368,0.0371760564645031,0.0814194620730189,0.9966670074458216,0.0106740152413517,0.0670221304881194,0.0744294276007062,0.0239506741958061,0.0052359735152472,0.2040017910578396,0.4131882186784562,0.0549653968966888,CP(=S)(OCCCCCl)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1,3.695365285,78.9999999118275
3783,0.5958573900729245,0.9378709939299416,0.0284289079356281,0.0212416908321801,0.4961270653702699,0.0452961922260398,0.142906727205458,0.0299859155529618,0.3490449941751748,0.4894256673895299,0.0880453700803991,0.8612562876233627,0.67773261014818,0.3591682689793118,0.1629657426904406,0.826988801919592,0.006668792743928,0.3864502597592788,0.0408433756577647,0.0802838467786968,0.8557966609510385,0.015244543802489,0.0595546377922519,0.0692457654323305,0.0349164124699611,0.0031415841091483,0.174834666922862,0.4879891515742027,0.1111078209398246,CCCCCn1ncc(OP(=S)(OCC)OC(C)C)c(OC)c1=O,0,4.624,8.994700465077397
3784,0.5815841543405107,0.76245384639173,0.0495536332864862,0.26667567513388,0.5259791132408255,0.0712063770220079,0.0111991825315114,0.0425940785765559,0.3468392644543027,0.4348231133864108,0.0394734512273189,1.0,0.6436059248432624,0.3571075169651035,0.2220836227081514,0.9494115533490184,0.0350428528922244,0.4062014148390187,0.0449596810402111,0.1266774300738429,0.9952022552931188,0.0233419171272157,0.0548698350785716,0.168141894281412,0.2486310773873676,0.0101017490821426,0.0349673799279264,0.4852830770896588,0.0900519514174682,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],2,2.425197093,1458.9999986664461
3785,0.5734013244187037,0.5067453982125402,0.0242562204319167,0.3215382904888905,0.2654883583347613,0.011719501361781,0.0036936664822496,0.0266521643844036,0.3524258177424204,0.2594800156032732,9.134120781371808e-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,2,2.034948396,961.0000002604063
3786,0.4413972034341236,0.739871693911284,0.0067578534808685,0.2753151239983239,0.3864689851085133,0.0118621935246749,0.1355730437903085,0.005233532342814,0.3473344913023556,0.3424800630052451,0.0197823962175663,1.0,0.5459159918049229,0.3568757018837707,0.2236193983649495,0.850752888018579,0.0,0.5447752082632596,0.0200678867118047,0.0,0.85563816796282,0.0103605389184842,0.0112649504859834,0.1215312348287954,0.0190096627068851,0.0060459814369954,0.1744982659164857,0.4880211994898958,0.0,CCc1ccccc1/C=C/C(=O)S,2,2.33,899.375161721263
3787,0.5748042021124962,0.9377850785731248,0.0177398602505987,0.2522816063656404,0.4696328802850764,0.0235816948864559,0.0111094580683946,0.0453974312958193,0.3490120182792806,0.4637059055088512,0.0368708219195856,1.0,0.5898724362792797,0.3571305541668896,0.1737354348680402,0.949476886820568,0.006048062309157,0.4618442594049246,0.0160952569098974,0.1388656266505999,0.8566167506422233,0.1057090941259694,0.0328827191098178,0.1263931039903919,0.0531290427330158,0.0769131111315583,0.0348394625776077,0.4879537596418845,0.1923387772950265,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,0,4.787,4.496641199566008
3788,0.575194277759697,0.9380715281953912,0.0148973653476909,0.2516963633398279,0.5104797522905038,0.0243535917590549,0.0119609551890722,0.0485087208682995,0.3524398821356652,0.3488243918614617,0.075043288940179,1.0,0.5280512723887073,0.3564179849678563,0.1622328106848306,0.9460168523245392,0.0,0.4458222010677559,0.0135162802392198,0.2141092321772564,0.8535870175303054,0.0767162727887053,0.0267875737474025,0.2266399008854595,0.0929893578341662,0.0349489412668441,0.0347607263440015,0.4881987649523844,0.1099391855141891,COC12CC(CO)CN(C)C1Cc1cn(C(C)(C)C)c3cccc2c13,2,2.631549032,800.0000001456186
3789,0.5735222887398195,0.937859413929132,0.0188285595518517,0.0303664700820672,0.4089285943662872,0.0336788742236962,0.1357341377820429,0.0193013774200438,0.3417605167188162,0.5136470426373164,9.134120781371808e-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,0,4.07114824,24.999999989026225
3790,0.574229744545881,0.9377483116106,0.0049367564678635,0.2662007734057821,0.4749759805733813,0.011719501361781,0.0660274621273392,0.032559387698256,0.3528929246762275,0.324025165615925,0.0185727532186544,1.0,0.5452226727876264,0.3569651107188948,0.1950729662930058,0.948603532365088,0.0055595223406923,0.5048943449151206,0.0044790862233077,0.0506045201291112,0.8535988561257976,0.0154752559391633,0.0191492120489695,0.1471895315456201,0.0140064392381388,0.0130272794573251,0.2040017864530749,0.488240315117765,0.0592236592788553,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,2,2.482634942,999.9999995619652
3791,0.5743172782245096,0.9389784982466972,0.0164571745283952,0.0296361023538011,0.4010653270433547,0.02248664393561,0.1357377891690341,0.0431986314831382,0.3516254260734766,0.4220616926606095,0.0095658209163945,0.869998235335639,0.7609106898403443,0.3626927399764704,0.1779254237473689,0.8700537805272927,0.0076134091631542,0.5410888928395047,0.0184551283202528,0.1373423318253535,0.8541597917433854,0.0153169983529379,0.0454843070722587,,,0.0188495046548901,0.2040105752579875,0.4881488173906891,0.1863464840505946,O=P1(NCCCl)OCCCN1CCCl,1,3.261452537,143.00000012637116
3792,0.9956556011130158,0.9361133552941384,0.00365407074566,0.2365192735765271,0.3347116954935741,0.0225818538579053,0.0665596247517243,0.022946138865587,0.35242423664327,0.3740807659881858,0.0138964653492869,1.0,0.8051811140057835,0.3640093114924442,0.3138057385506786,0.9811456870335852,0.0159114201336937,0.5222772439079914,0.0033153140209407,0.0,0.9949605593487956,0.0,0.0344565176575501,0.0105399478433887,,0.0,0.2040351476736128,0.4132597198153477,0.0,FCCOC(Cl)C(Cl)(Cl)Cl,0,4.106253243,17.999999981647598
3793,0.5815810664769858,0.9378702660958824,0.0291494289277301,0.0208923632521223,0.4575107351272363,0.0345652543005936,0.1429084377066833,0.0111470834149044,0.3473029287332849,0.434151700999393,0.0486632600608939,0.8836476728758842,0.7600719155771061,0.3572407813593899,0.2191781210460213,0.8270248135728725,0.0114799567110164,0.4389798337427792,0.0414970995492178,0.103848099426138,0.9952013105115068,0.0280821380245921,0.0518870552354517,0.1064307875249511,0.028336852384863,0.0138395559296488,0.1748346415376773,0.4852863189906609,0.1319013226689408,CCC(C)NP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.3835166410000004,124.99999998418565
3794,0.5737924555511549,0.7409466581109179,0.0266949068667234,0.3233218577318025,0.4891299589529475,0.0354438884111308,0.0110971613578412,0.0186843327950216,0.3485114017595287,0.4545224158615909,0.029998971518738,1.0,0.5897556710369857,0.3572198795705847,0.2076529421862569,0.9499597963563408,0.0117267629893352,0.3822964156017644,0.0242201109893859,0.024880933399369,0.8559967950948421,0.0207210778369684,0.0317348501974233,0.1941772579092128,0.076442660709053,0.012091962873991,0.034820043604146,0.4879641666705629,0.1100867613349281,CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC,2,2.055177337,2750.9999992014837
3795,0.439762718485029,0.937858923262774,0.00365407074566,0.014559994701251,0.432908747170743,0.0111922302880862,0.1437333931302237,0.0181105909990994,0.3514748369599648,0.3153548867495507,0.0277482026646801,0.9248200020343658,0.704456277387731,0.3574705815619816,0.2403628895511187,0.8231132197704559,0.0054260711863822,0.520859333027093,0.0365402920206174,0.0992497149237501,0.8531460230262915,0.0125062767852494,0.0388156269491863,0.0726774560952651,0.0048356959214902,0.0060459814369954,0.2040017936110879,0.4882764172252936,0.0,CCOP(=S)(CC)SCSc1ccc(Cl)cc1,0,4.283934113,17.000000017873496
3796,0.9965230748234368,0.9361518284815188,0.0113541439854312,0.2286853873120491,0.4278298645993056,0.032587057488373,0.2091795286652117,0.0101390340728975,0.3530514513518746,0.5010200615496767,0.009205005846731,1.0,0.8725377813180039,0.3573583599125817,0.4314770793096453,0.9501201622405234,0.0119117249191058,0.5732854516540529,0.0103015391246565,0.0,0.996616518033874,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965428678014,0.4131886406821854,0.1602667219631466,FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)cc2[nH]1,0,5.180039525,2.2059999989750407
3797,0.1401075501728106,0.7107685379741382,0.0,0.3581327803562572,0.3198848875664945,0.0,0.0111630928621957,6.257541731269304e-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/c1ccccc1,2,1.516,3601.9718197924526
3798,0.5732550980058153,0.9367966055642146,0.0170589283239969,0.2554891526372088,0.3544328206233847,0.0118621935246749,0.0088074107531957,0.006034055035829,0.3417548474047391,0.3417362826770724,0.0489479309358998,1.0,0.5092282641319439,0.3592610929092675,0.1187203278604878,0.959879615371066,0.0,0.5533467519519601,0.0154774519135791,0.0,0.8556441798553373,0.0,0.0112562682391907,0.0233287394257254,,0.0,0.03480515070078,0.4880207474540228,0.0963083401575167,C=CCC(CC)(CC)C(N)=O,1,2.58894644,400.000000275545
3799,0.574104839731304,0.7119106624019023,0.02182149290366,0.3610641499253244,0.3388082184791351,0.0118621935246749,0.0106762099129834,0.0061593388539178,0.3473657992491203,0.3960821341698143,9.134120781371808e-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)Nc1ccccc1,2,1.58996236,3500.0000034867076
3800,0.4423132140583725,0.9391806608530598,0.0264296601278726,0.2161271365953623,0.5301618248466431,0.0488498756810038,0.4201492529905748,0.0164210811358595,0.3491047095716784,0.4317031188363711,0.0083561779174827,1.0,0.653881489304972,0.3566901826001052,0.4118204870060695,0.8643563483929125,0.0055595223406923,0.4339980846825184,0.0239794543919828,0.1354909672263153,0.8566196004509573,0.0849500717474478,0.0480704592732563,0.2955479594887698,0.2525622614418815,0.0288672476074078,0.9999825411394948,0.4879329559641465,0.0,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(I)c(I)c(I)c(I)c21,2,2.46766729,2799.999999328106
3801,0.4423455433739176,0.7524919871767303,0.0251786456580692,0.2869270342732366,0.4849696028839069,0.0480779788084048,0.0660274590021281,0.0171051647851753,0.347246450085842,0.4059891431546967,0.0287893285198262,1.0,0.6004712534352521,0.3568365454784025,0.275371100881022,0.9479389163829935,0.0117990747112911,0.3862105578315162,0.0228444173057236,0.0706502983327036,0.8558559209086398,0.0276213249900353,0.0300148227513864,0.272199128897747,0.1651722045256414,0.0104719470304945,0.204001787040485,0.4879093842436048,0.0,CC(C(=O)O)c1ccc2c(c1)OCc1cc(Cl)ccc1C2=O,0,4.421521666,12.000000009311018
3802,0.9961137169128385,0.7624550693710053,0.0230408361210633,0.293285036902615,0.4963132911558295,0.0671737970338473,0.0660693244611568,0.0121308184724342,0.3489164572824628,0.4247799748406338,9.134120781371808e-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,3,1.70599136,7500.000002457443
3803,0.9956566927348788,0.766885834802402,0.0395415586215087,0.2779830253355284,0.5540912283318803,0.072346318574402,0.0118318141002221,0.0461494272037281,0.3472041982948984,0.4016400158507856,0.1051342625610129,1.0,0.5794824443230151,0.3566614582630499,0.1785134510793917,0.9472486786445494,0.0244156796606646,0.4933742477214411,0.0358757924606238,0.1327802215457024,0.9951932252062377,0.0241022686424263,0.0418537852955184,0.352098352552479,0.2477420033566126,0.0090878071708558,0.060828800617389,0.4132594143828422,0.0391235421981257,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,1,3.043247,416.0000000868853
3804,0.5741228506219038,0.7482649184037483,0.0379817494408044,0.2646749653178415,0.537764232151797,0.0599401723330797,0.0109797408520458,0.0593271996450157,0.3472194788946449,0.4231854235851628,0.1130324126508627,1.0,0.5751503707718338,0.3572466405422353,0.1717333876984606,0.9500473364765984,0.0239161789158849,0.4114405889174851,0.0344605879923133,0.0264315859727644,0.8566577202593749,0.0599185478891429,0.043766449350174,0.2816813745226461,0.1490864098397838,0.0685695555452883,0.0348633496808462,0.4878636102391832,0.0890218595121542,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,3,1.619633774,10000.0000084384
3805,0.4402908773646583,0.5111352619379916,0.0109622122369801,0.3214919851737134,0.3490461679268912,0.035158504085343,0.0040531829989827,0.0401353642613694,0.3524254231748892,0.2916687863216916,0.0205244918101572,1.0,0.4980939568476694,0.3637403632758044,0.0986861573578636,0.981608347023248,0.0,0.4933221795112881,0.0099459420628221,0.0578070073658518,0.8535642685427646,0.0,0.0193807779834413,,,0.0,0.0347724830595491,0.4881885704013196,0.0,CCOCCOCCOCC,3,1.380246045,6758.999995377388
3806,0.5750583933095992,0.9361516181168597,0.0099962390387774,0.1161769393404707,0.5038576726601289,0.0,0.1357737433609336,0.0153396575690732,0.3524256258837261,0.3376580540945891,0.0763857252661735,1.0,0.5347857245386803,0.3569933964137749,0.1910923972702237,0.8477986380806398,0.0,0.5360773041309252,0.0272444819597348,0.0522770223926707,0.7173216353392953,0.015187781574879,0.0270888394813767,0.1657792722117474,0.0215683802248714,0.011453671630525,0.1745148410223421,0.535339096198051,0.1018363609073515,CCCCS/C(=N/c1cccnc1)SCc1ccc(C(C)(C)C)cc1,2,2.14,2699.270120318215
3807,0.4427793372514399,0.9396292159261264,0.0135157069617371,0.0298408893366847,0.2082782778593159,0.0208265225705754,0.1361044624112438,0.0148958639436175,0.3447212664488382,0.4074226439165471,9.134120781371808e-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,1,2.7472526060000004,205.00000011737848
3808,0.5763574863913299,0.751799791478407,0.0149686256655911,0.29462393213337,0.4147484810607846,0.0,0.0660690591585918,0.0101390340728975,0.3545202965712821,0.3527773355721423,9.134120781371808e-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)c1Nc1ncccn1,2,1.7064375,4719.9999955620915
3809,0.4404846161737232,0.7059496035775027,0.0172291613056473,0.2838881144034212,0.4005082245766674,0.0468780054471241,0.0058094593190143,0.0524761808765935,0.6470754684045742,0.327425008364656,0.0370541652294952,1.0,0.5324292206495541,0.3620549169835875,0.1340534963092309,0.973486625658436,0.0,0.4959144188107324,0.0156319031626587,0.0578070073658518,0.8538050401033999,0.0126890169052664,0.0256890976965894,0.0572242373014478,0.0016118986404967,0.0148095695149779,0.0347825189622083,0.4881899709737159,0.0,C(CCOCC1CO1)COCC1CO1,2,2.194290005,1293.000001202555
3810,0.574188855970734,0.9361460079436216,0.0506858805597893,0.1172481477865703,0.5496723432711791,0.0708877768222617,0.1356452716489776,0.053249674483633,0.3488812597292555,0.4660502043645594,0.066717779558947,1.0,0.6626047463734903,0.3572443399770844,0.2061667289978625,0.8493884379864703,0.0530223910982393,0.4446493172269575,0.0550744419101668,0.0251673370741379,0.8571128972480029,0.0922979642171395,0.0636261095431358,0.1713639134771748,0.1798074416217274,0.0840249613992311,0.1745017034631037,0.4878825828345855,0.1183743757824939,CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,2,2.062149354,4000.0000036353645
3811,0.4426001932711945,0.7082303493842735,0.0208238484530572,0.3036379883925603,0.4751394293309866,0.0471633897729119,0.0069084792923991,0.0254887345313112,0.3488704354452208,0.3935004122794943,0.1342182483131277,1.0,0.4813937836760906,0.3613919427710643,0.1172174662388172,0.9702472923347092,0.0,0.409496328010372,0.0188933388408972,0.0561790697707233,0.8568318617363716,0.0,0.0248696144671702,0.0825117714765552,0.0029014175528941,0.0,0.0348577851424415,0.4878635274696384,0.0,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,3,1.497530269,10001.000004871908
3812,0.5732445870005785,0.5074894767349901,0.0139551455887883,0.3119257310083743,0.2654883583347613,0.011719501361781,0.0074243743272125,0.0133573699008581,0.3417798493470321,0.3184503314328168,0.0095658209163945,1.0,0.5497830463647148,0.3604081076873622,0.1057015437733154,0.9653831020232828,0.0,0.3735332583174897,0.0126614105350119,0.0,0.8533586589752901,0.0,0.0119917300313616,,,0.0,0.0347525937436329,0.4882403672043397,0.151945344251301,C=COCCCN,2,1.944263753,1150.0000004321755
3813,0.4395941139904362,0.9375334959320262,0.016017735901344,0.2637494415155702,0.4744737658210979,0.0252681807945478,0.0661502229868854,0.0103867997195363,0.3540004536300589,0.3795618736906188,0.0285147803335563,1.0,0.6476066023612945,0.3568641471722932,0.3040399791229222,0.9479434380808812,0.0053748415262029,0.6079071871748084,0.0145327849715342,0.0236892679203112,0.7124191860187994,0.0341880341880341,0.0349736822358636,0.1538557030548226,0.1256954949941451,0.0090689721554932,0.2040281612762111,0.4882607460875193,0.0,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,3,1.692459625,7431.999993520246
3814,0.5769672880972208,0.753943010673412,0.0343316376016944,0.3291200386124039,0.4260351039370654,0.0126340903972739,0.0093064737941976,0.0386723993631397,0.3526073554520461,0.407159096581459,0.0103079165089854,1.0,0.644277381744642,0.3587097773380178,0.1997256418818131,0.9571989241380298,0.0,0.5466213256675536,0.0311488658608861,0.0286317194552897,0.7189799674952942,0.0305583032697751,0.0395708405140424,0.0858524925909305,0.0349164124699611,0.0097955660308411,0.0347353334293429,0.4883120059354425,0.3990612239170664,C/C(=C\CNc1ncnc2nc[nH]c12)CO,3,1.641965636,5000.000000538289
3815,0.5766833541503222,0.7542941126266797,0.0753538272729072,0.0574849357495898,0.5945432979924861,0.0462523591967217,0.1390748834188898,0.0765650102669504,0.341623971298695,0.3990055796558687,0.0792213143094544,1.0,0.7020210762191865,0.3591163793975564,0.202620823081197,0.8349719024934278,0.0221859842796893,0.2597969303108679,0.0865429859377525,0.2518398256938808,0.995034481701227,0.0323859843376568,0.102331724752988,0.2488110833488075,0.1180310162260386,0.0062831682182966,0.1753681555202309,0.4879709898740209,0.2360962383780839,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,2,2.640090363,1499.9999992575324
3816,0.9956566636591055,0.959986703424646,0.0392446406302579,0.2342058893804989,0.5763944399918,0.0942415275527661,0.010851112275414,0.0592135624040801,0.3471807962420385,0.4057597989443111,0.1497197382186754,1.0,0.5644895545024545,0.3575772018796258,0.1859715531860904,0.9515928612729404,0.0581545266319473,0.4192290499154035,0.0356064007471129,0.1597366753820691,0.9951933127812675,0.1653418729072292,0.0497542282589906,0.2872756070954292,0.0972940224621138,0.1052361225416554,0.0608288034345028,0.4132593764592861,0.0,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,2,2.157136294,3499.9999961170165
3817,0.5742516289596169,0.7272798541602336,0.0093232249252756,0.3138444438507587,0.4643844195260616,0.0118621935246749,0.0111658631074517,0.049020527641238,0.3491597663124955,0.3308082946254538,0.0292568759261472,1.0,0.5197749648395479,0.3570789484807568,0.1638791588798533,0.9492281450076908,0.0,0.4986238310245015,0.008458899804242,0.1712481321618102,0.8556512930688567,0.0157544502136308,0.0205573386701137,0.097803574920025,0.0018133859705588,0.0178640646069215,0.0348051493077324,0.4880207400263225,0.1384321837873631,CCCC(=O)N1CCN(CC=Cc2ccccc2)CC1,2,2.698797846,545.00000020891
3818,0.441017439810083,0.937864903507875,0.0109622122369801,0.021242323990115,0.4346367308909953,0.0335766908642588,0.1429066724481767,0.0134201716986649,0.351617843328345,0.4689851230502026,0.0205244918101572,0.872957274954875,0.7680235172494642,0.357457675692692,0.2508742360504798,0.8269888361440069,0.006668792743928,0.4500803228794621,0.0249959591242973,0.0736249279972287,0.8541190958965195,0.0161929921688284,0.0446913481325492,0.0774002202400572,0.0239506741958061,0.0052359735152472,0.2040105843040865,0.4882697014300106,0.0,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,1,3.154136062,221.00000004477454
3819,0.5769773606198345,0.9368658693730711,0.0107009244046794,0.2591279337371077,0.5425483548354378,0.0,0.0126411432463752,0.0248638098914518,0.3253938053801713,0.3390649763960129,0.088330040955405,1.0,0.4472060704328271,0.355834554904628,0.1703383118743034,0.9431449710505568,0.0053748415262029,0.5034973154921099,0.0097088773549325,0.0858951583658691,0.7231032938678795,0.0208601163312768,0.0131565181066991,0.2928984489086092,0.0436071387703265,0.0112819549522427,0.017783012282618,0.5348755328384696,0.0798861366497441,CC(C)=CCN(CC=C(C)C)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12,2,2.714578067,799.999999307777
3820,0.5740528397530167,0.7372598907808491,0.0080405392030721,0.3337267097101002,0.3866527307348459,0.0118621935246749,0.0109081511094653,0.0242192931670989,0.3491568855353774,0.3620248288146579,0.0205244918101572,1.0,0.5281429984881401,0.3572657363370263,0.1694896632952727,0.9501223843256232,0.0,0.5012057790973014,0.0072951276018749,0.0816021877400204,0.8556554859835392,0.0051802694592421,0.0128610119625251,0.0821475354546268,0.0145070877644708,0.0069812980203296,0.0348051296460729,0.4880208375792867,0.1011867138222774,CCN(CC)C(=O)c1ccccc1,2,1.704510849,3499.999999204744
3821,0.5751299196642299,0.7098695985555943,0.0154041053860923,0.3714553180473093,0.273497521298272,0.0,0.0092726802744076,0.0051008047451051,0.3548210810227134,0.3201976024700086,9.134120781371808e-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,Nc1ccccn1,1,2.67263808,199.99999992117924
3822,0.5886899255647726,0.9365829939888668,0.025835824145371,0.2602035375158592,0.4821612084479724,0.0244962839219488,0.0660274250967506,0.0337199018840258,0.3491081063036356,0.4361991962112659,0.0673376712917858,1.0,0.6428269564552999,0.3572587760546496,0.202169370962926,0.9499961503190848,0.0059863973747327,0.5403065717918838,0.0234406709649611,0.099388318820845,0.8556665815106237,0.0533715956315506,0.0383402028106716,0.1348525050577612,0.0404746742252927,0.0284716651007616,0.2040017869819204,0.4880119811777423,0.1771860028514605,CCC1=NN(C(=O)/N=C(\O)c2ccc(Cl)cc2)C(C)(CC)C1,2,2.1096568280000003,2499.9999976270165
3823,0.5742292435443745,0.728161870002896,0.0116946099487321,0.3204297238770917,0.3504601791089561,0.0235816948864559,0.0091128245097411,0.0385936691145792,0.3470441977109853,0.4119888755591714,0.0103079165089854,1.0,0.5636621810776156,0.3588629117612383,0.1280938887091161,0.9578427725556844,0.0,0.4158095777385273,0.0106104416228156,0.05301269798274,0.8565234988581728,0.0,0.0188197226978593,0.0177260087169334,0.0145070877644708,0.0,0.0348392710073009,0.4879543018097537,0.1127122954599976,C=C(C)C(=O)OCCN(C)C,2,1.864656411,2146.9999986170674
3824,0.5741385859607762,0.7377657559113827,0.0049367564678635,0.2722304889005937,0.4942784460164254,0.011719501361781,0.0113925419237448,0.0305258283659999,0.3548496614365898,0.3207314120842967,0.0738336459412671,1.0,0.4850180323294981,0.3570385595896295,0.1877153072664497,0.9490178917376136,0.0,0.5053683000862735,0.0044790862233077,0.0528631719455289,0.8534789126500144,0.0529347731372133,0.0141241335630931,0.3078595587907511,0.0807319293808062,0.0624949472264373,0.034752628740787,0.4882403018849439,0.0585420064303305,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,2,2.51462828,939.9999999776729
3825,0.5764519557311856,0.9356507367443772,0.0256418377244205,0.0276665701021923,0.4694275947929368,0.0335988353086106,0.640965559200898,0.0262844179773774,0.3418360556142226,0.7694285582443682,0.0898142321405868,1.0,0.6241701955296901,0.3604377521623255,0.1546578142775882,0.4909010081513075,0.00873915549145,0.4741756407409337,0.0232646683788006,0.0249330279461046,0.8550761069445647,0.0,0.0475569117623989,0.0414000932684704,0.0072535438822354,0.0,0.139924314535802,0.4877820718937781,0.1767924980846921,C=C[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC,2,1.921360331,3756.9999962502243
3826,0.5740531147494858,0.7275127466674302,0.0116946099487321,0.3172582407072665,0.4455835501200829,0.0235816948864559,0.0112688583353375,0.0375768894484511,0.3491635064354677,0.3409166061665207,0.0197823962175663,1.0,0.5417199996488489,0.3570083354213068,0.1822200120987721,0.9488810134922806,0.0,0.4943283777843347,0.0106104416228156,0.085352973795941,0.8556625772875138,0.0115247779118753,0.0197897538165115,0.1385708991522688,0.017271424783737,0.0169158592662294,0.0348068672676391,0.48801001442136,0.0760592891085697,CC(=Cc1ccccc1)CC(=O)N1CCOCC1,2,2.389736497,999.9999991655303
3827,0.5736707364891591,0.7660324429586455,0.0462994121023773,0.2799485027069412,0.538225341222244,0.0707450846593678,0.0660861023392771,0.0383270979063992,0.3471584968071348,0.4644700048525207,0.0484803835295788,1.0,0.6921891765670943,0.357050560345212,0.2301561937150081,0.948877544969708,0.0298308925462288,0.4094978167231323,0.0420071478601317,0.0249231630973783,0.8571718727422041,0.029131413609085,0.0607443347284912,0.1678153315025625,0.3156605555848625,0.0091629536516826,0.2040106144382161,0.4878601032239237,0.0780827913713014,COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,2,1.961240694,4999.999998480878
3828,0.3447092450361164,0.760144646848414,0.0,0.2911957572093716,0.4045036153271314,0.0,0.0660643954537263,6.257541731269304e-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)c2ccccc12,2,1.808342177,3500.000003107899
3829,0.5740441301148038,0.7051142249422191,0.0129456244185355,0.3193503204986941,0.3503624522210136,0.0243535917590549,0.0040931236836998,0.050062316464592,0.3524254114996373,0.2861078562459412,0.0205244918101572,1.0,0.5260209583796367,0.3635952939639622,0.0920608183189142,0.9814799386173596,0.0,0.4980446711433113,0.0117454787090749,0.0286317194552897,0.8532393290559781,0.0,0.0191668980700352,,,0.0,0.0347571255497518,0.488212912639976,0.1194806812081634,CCN(CC)CCOCCO,2,1.821,2434.928744581981
3830,0.5736999559576963,0.9378617010347604,0.0292404837783804,0.0307414292282323,0.3957274904688825,0.0567332980364574,0.1357304498112211,0.0275328171592428,0.3489949121500401,0.5696155966303553,0.0103079165089854,0.837519170017128,0.6964443641176132,0.3592252247400775,0.1616675572324332,0.869821549649853,0.007764696462892,0.4638435990058232,0.0300533395592751,0.1196202392786927,0.8557977653826461,0.0,0.0436791688995798,0.0258174941318504,0.0072535438822354,0.0,0.1650821884388758,0.4879583171107049,0.0821854485126891,CNC(=O)C=C(C)OP(=O)(OC)OC,0,4.093353578,18.000000003683994
3831,0.591142821421127,0.7051626261757739,0.0129337476988855,0.3023426539326619,0.3189023366067799,0.0,0.0064531957856948,0.0183580028414777,0.3418456125026319,0.2390817028057853,0.0379892600421372,1.0,0.5884086857234758,0.3614698349661536,0.1267500255122289,0.9707029374873398,0.0,0.5630187344294727,0.0117347030405344,0.0572634389105794,0.8585999138622629,0.0063445084526332,0.0191646544025554,,,0.0,0.0349000357599586,0.4858770207669765,0.2806070241233188,O=NN1CCCCCC1,1,2.581464049,335.9999997853788
3832,0.4422718295438417,0.9365857499482332,0.0227755893822126,0.264821367037524,0.4457885760082515,0.0371303743192227,0.0116017633704673,0.0164210811358595,0.3472252015968012,0.4231082739335547,0.0773713700616424,1.0,0.5008531851771104,0.3567327748292348,0.1568399476148902,0.9474744382661188,0.0059250464290919,0.5859186584790789,0.0206641403710421,0.048677497658882,0.8556592682978047,0.0125877913025134,0.0172631269594198,0.0785322141342744,0.0737783374074686,0.0045344860777466,0.0348401392662888,0.4879408624665515,0.0,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O,2,2.248077369,1413.9999992960136
3833,0.5741401731605891,0.726440476335676,0.0092915536728755,0.261605414995581,0.269368765127937,0.0126340903972739,0.136003714578404,0.0284739644216699,0.3473126652411358,0.3067549262407408,9.134120781371808e-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,2,2.366593887,589.9999999551399
3834,0.4399153461726364,0.5053384601487213,0.00365407074566,0.2909594155327709,0.2363822512865371,0.011719501361781,0.0660242921388596,0.0126853810771745,0.3417796831515977,0.3206835666380307,9.134120781371808e-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,1,2.66583377,229.99999994377742
3835,0.4405166492879193,0.9376355424545084,0.00730814149132,0.0202695165413896,0.2707471917108931,0.0223844605761725,0.1429420633036986,0.0211743238640398,0.3502677456307361,0.3445146948658229,9.134120781371808e-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,1,2.669453254,300.00000019254634
3836,0.5738308229445372,0.7166017663666394,0.0266949068667234,0.332037063131102,0.4233064871820492,0.0354438884111308,0.0106926334683753,0.0193180064461744,0.3488291568996214,0.4636812053758488,0.0197823962175663,1.0,0.6377172580016683,0.3574387558930528,0.193389515040876,0.950990867791638,0.006048062309157,0.4622876059747355,0.0242201109893859,0.1103412035345119,0.8566710966740606,0.0103605389184842,0.0309655801992942,0.101744805634484,0.0287632497431238,0.0060459814369954,0.0348440385864406,0.4879124161902889,0.1504802277131258,CCC(=O)Nc1cccc(OC(=O)NC)c1,2,2.346830045,999.9999999966312
3837,0.5759826960353245,0.744317924918939,0.0164571745283952,0.115436934653817,0.4066282074719253,0.0,0.135873062610777,0.01517726340069,0.6253233376627956,0.3696149110829397,9.134120781371808e-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)nc2c1,2,1.890444757,2589.999998884104
3838,0.5736091982501621,0.9365842858632611,0.0195292860112037,0.2578215902953144,0.4561675296471565,0.0244962839219488,0.0660857302527422,0.0111961671869409,0.3491169222892373,0.3789460701854679,0.0576803150518898,1.0,0.6421913185983293,0.3574306357625056,0.2158947855208966,0.950643598808664,0.0,0.5519575292016994,0.0177187909699897,0.0236892679203112,0.8556469024128597,0.0303621767638582,0.0301028896977472,0.1121845709456294,0.0701041921780055,0.0237726812063704,0.2040106053808575,0.4880122520061575,0.0664472620283051,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,2,1.826986884,4501.0000017786615
3839,0.9958154782961256,0.7669029323441501,0.0191215186365525,0.2860297949852906,0.4781291470957767,0.0453063998787046,0.0116811049821036,0.0173924676856315,0.3489014160316002,0.4560756684498467,0.0381721365734523,1.0,0.6820567915469911,0.3565573974780088,0.245110168640835,0.946679240705516,0.0228617647559016,0.4145271617976637,0.0173488263501014,0.1036435761460068,0.9953759286009948,0.0608636378048751,0.0373901267515177,0.2063578135400157,0.156047894682734,0.0394062853862627,0.0608381138711955,0.4132060853418164,0.0664227085912349,CCOC(=O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O,2,1.923198114,3499.999999658902
3840,0.5958581721680971,0.9378694465589404,0.021120766444308,0.0157227659700282,0.46263349482007,0.0223844605761725,0.143706264484313,0.0222903377461576,0.3490024990146707,0.41744686680882,0.0676432184614475,0.8845143499624738,0.7953010169413413,0.3592208914698167,0.2142941012444594,0.8235014245496356,0.0056513233957859,0.4976586280824009,0.043300228084984,0.0265388823119662,0.8557098174445046,0.0161929921688284,0.0587723121618484,0.0482324953197502,0.0165494990007842,0.0036275888621972,0.2040017927890938,0.4880011947319178,0.1316893150349592,CC(C)OP(=S)(OC(C)C)SCn1nc(Cl)ccc1=O,1,3.273716279,189.99999980720932
3841,0.5818494108126575,0.758390410899221,0.0341574457134939,0.3232172368852626,0.3879518103183084,0.0243615874488421,0.0109682041357719,0.0100163783928855,0.3468490129150384,0.5311438315458833,0.0103079165089854,1.0,0.7291038321368138,0.3571845655135612,0.2607911864350137,0.9498237057087194,0.0210640505901677,0.525660935297843,0.030990822722293,0.0508776311414073,0.9953569849725188,0.0128886858791925,0.0360909232548498,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.034977495216766,0.4852274066982643,0.1938829961086754,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],2,2.300875033,911.0000002241686
3842,0.574229006983191,0.7033568162117634,0.0012826857222035,0.2995320920960879,0.3794838233348095,0.0,0.006997844226985,0.0258805895575799,0.3524240717507144,0.198134747680329,0.0861037541776324,1.0,0.4040582315462744,0.3610585850553717,0.0829474313437574,0.9686955737139334,0.0,0.5306675597103732,0.001163772202367,0.0,0.7117720449235602,0.0,0.0065966375589099,,,0.0,0.0175200664678495,0.5355400662492419,0.0955149638831228,CCCCCCCCCCN(C)C,2,1.828513715,2751.000002166861
3843,0.6089470723575452,0.768267544348451,0.0470357687206793,0.3211133022045667,0.5576064758367061,0.0362157852837298,0.0119958814563663,0.048441437499232,0.3473484137427984,0.4346935289336333,0.0199652727488814,1.0,0.6384727931397397,0.3565419107224041,0.2579512674710634,0.9466142605410643,0.0059250464290919,0.4098619135724419,0.0426752393096388,0.024338748829441,0.8556763348616475,0.0720847408914619,0.0592749189701019,0.3855461732108097,0.1596915349870732,0.0316927471850943,0.034840659405074,0.4879379806106332,0.2353372010867198,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,2,2.204418842,2751.0000003903106
3844,0.9965233916705648,0.9361709209735752,0.0158554207327936,0.2756035187650519,0.4649585095838858,0.0679947674656158,0.0660273326630334,0.0384748484622661,0.3532113596650529,0.4914123262530825,0.0184864863352607,1.0,0.7918983130123138,0.3572311072294699,0.2514014361098803,0.949876223152715,0.0180432310832681,0.4715490124798272,0.0143855175014816,0.0463115495032625,0.9966179795545254,0.017900188080396,0.0495037311195766,0.1163879115759993,0.024689632032216,0.0134507661944844,0.204001786707384,0.4131883408377912,0.0635368277050777,FC(F)(F)/C(=N/OCC1OCCO1)c1ccc(Cl)cc1,2,2.665474419,668.9999996633633
3845,0.441392193806744,0.5131272752399604,0.0067578534808685,0.2985873930631169,0.4054099697048289,0.0118621935246749,0.0072387875513899,0.0064171610508044,0.341778447140887,0.3118963591166582,0.124001673011956,1.0,0.4116180370639238,0.3609482371361666,0.0993231651829141,0.968144378137218,0.0,0.5330592429820187,0.0061313553995079,0.0280895348853616,0.8546094968046911,0.0,0.0056720038040233,,,0.0,0.0348049622219188,0.4880212220174355,0.0,CCCCCCCCCCCCCC=O,3,1.4520462180000002,7500.000006034517
3846,0.5884690175303569,0.7303572673517627,0.0434569171994694,0.2858053225355781,0.4523507883994239,0.0349714871712776,0.0089394753822311,0.0305251959663848,0.3472575937133834,0.5108352878782285,0.0205244918101572,1.0,0.6844070960202073,0.3591258999387188,0.1849508010839862,0.959298902964954,0.0048868076169572,0.4417339405001055,0.0394281711894541,0.0,0.99520148012758,0.0213732616280705,0.0504360015914432,0.0804254161122104,0.0174582062349805,0.0079775468517719,0.0349620024918191,0.4852845189232814,0.2625900087635145,CC(C)CNCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,2.93,315.1932917562923
3847,0.602407885898818,0.7464921022773768,0.0524515528810942,0.2900070630831685,0.5236079433532861,0.0593441834973329,0.0109241156436691,0.0373391347813288,0.3468507114260176,0.4647620149144384,0.0192231771562905,1.0,0.681578595818445,0.3574148476173403,0.2337053492858299,0.9509163369141674,0.0224875988884917,0.3756615277908195,0.0475889441640774,0.0,0.995202186938406,0.0222733964948232,0.0626265373823588,0.1668978508739218,0.111574874725473,0.0112819549522427,0.0349635723089058,0.4852841946647031,0.1818316739258222,COc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2OC)c([N+](=O)[O-])c1,2,2.147506063,2751.0000015833407
3848,0.595902243141947,0.93787473255967,0.0284289079356281,0.0212417257018774,0.472167838898334,0.0452961922260398,0.1429066709517652,0.0294775257198978,0.3490015679927038,0.4893302061397914,0.0589715070170204,0.8598795850661857,0.7200731420261565,0.3591683098435164,0.1775792390930496,0.826988831109655,0.0121868409716472,0.3864460045205495,0.0408433756577647,0.0824839802612221,0.8557982534979256,0.0166750357136659,0.0589783512563825,0.0236938614092768,0.0452308751239291,0.0031415841091483,0.1748346651230085,0.4879891516921114,0.1222603312712401,COc1c(OP(=S)(OC(C)C)OC(C)C)cnn(C)c1=O,0,4.505602133,10.499999998764139
3849,0.5736908466050463,0.9380406231849636,0.004762564579663,0.255931735460546,0.4730962560945934,0.0,0.012172723251638,0.0138029579361154,0.3527081410502044,0.3146113547510636,0.0452374529729454,1.0,0.443956439682137,0.3565816039567756,0.1988082435888252,0.946794588102666,0.0,0.5758671539528162,0.0043210430847147,0.0495786693231476,0.6012039543230853,0.1166678769814341,0.0061894393493226,0.2763852247058088,0.088255949006193,0.0795921446668002,0.0174679865070954,0.5356694525656628,0.0582523514302745,CNCCCC12CC(c3ccccc31)c1ccccc12,2,2.3000154580000003,1319.9999993450367
3850,0.5884806126224731,0.7305112893235328,0.0332191848611413,0.2698169115993799,0.4457220924525334,0.0231092936466027,0.1358645042607202,0.0346750477594307,0.3472991841382103,0.5108072939406525,0.0190403006249754,1.0,0.756153344013331,0.3591259008457493,0.231122337751673,0.8453300010777905,0.0048868076169572,0.4417328730210034,0.0416659183563513,0.0572634389105794,0.9952013279847478,0.0338795384133199,0.0511820660854932,0.0763943100938021,0.011975337097903,0.0201448497872134,0.174512158494139,0.485285564037858,0.2845693020099794,O=[N+]([O-])c1ccc(C=NNC(=S)N2CCCC2)o1,2,2.553556172,749.9999998074614
3851,0.5749472776324842,0.7402185109004695,0.0256062075654704,0.3361496033639299,0.4539118270508825,0.0237243870493498,0.0109737505383481,0.0506601378853187,0.3488674819415483,0.3950521808858269,0.0103079165089854,1.0,0.6153630639798192,0.3571852983501465,0.1656598509039176,0.9498264022366448,0.0,0.5110720617451472,0.0232323413731793,0.1730892785499979,0.8558336706725352,0.0144410045370474,0.0380538580246801,0.0896593703181609,0.0510179336975878,0.0052359735152472,0.0348149988386864,0.4879702449493072,0.2624268742937795,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,2,1.982654223,2750.9999972649875
3852,0.5740442952004596,0.7585080566620545,0.0012826857222035,0.3077814360222853,0.4688952047584728,0.0,0.0119432539232896,0.0248638098914518,0.3527252180259702,0.3114708077112351,0.0197823962175663,1.0,0.443956439682137,0.3565559139764455,0.1988082435888252,0.9466699209231636,0.0,0.5446750722009206,0.001163772202367,0.0572634389105794,0.7118641117355031,0.0288232444919031,0.0071941673434628,0.2599484357081272,0.0615483608011545,0.0347334813905024,0.0175024301044632,0.5355849342751952,0.0677084208580964,CCN1CCC(=C(c2ccccc2)c2ccccc2)C1,1,3.2004813010000004,165.999999981005
3853,0.5760724988034653,0.729228714117589,0.0237217680476652,0.1177304150348893,0.3863997235975384,0.0355504021401366,0.1356452482872507,0.030110722616996,0.3490199766578891,0.4818539110855813,0.0375527116192081,1.0,0.7274672388375905,0.3623171945668259,0.1824999920628621,0.8493713536150013,0.006048062309157,0.5161335668117051,0.0306100824338643,0.0308318529378149,0.8568563758092452,0.0246523367723394,0.0382958443072801,,0.0349164124699611,0.0443874239122673,0.1745016960928007,0.4876695515203125,0.185110185304238,CNC(=O)O/N=C1\SC(C)OC1C,0,4.657,4.499499330051314
3854,0.5764958847665869,0.7645146131596415,0.0136067618123874,0.2981274601021829,0.4162742934468819,0.0,0.0660272608350599,0.009549401089319,0.3491050937340112,0.4155830633062805,0.029998971518738,1.0,0.6610208630138686,0.3585987987933521,0.2424683659264776,0.9568813166630268,0.0,0.4726590370147159,0.0123453242578258,0.0763579859839812,0.8556881258692878,0.0300997363896796,0.0259561730455185,0.1070594238375126,0.0628104440521866,0.0074038887300405,0.2040017842201538,0.4880199017838549,0.1776031944318217,CCc1c(C)nc2ccc(Cl)cn2c1=O,2,2.306278776,1099.9999995681997
3855,0.4413992356876823,0.756343974507161,0.0067578534808685,0.3215820778134931,0.3907494824112196,0.0118621935246749,0.0125107643270799,0.0059087712177403,0.3473823371130908,0.3445775793237028,0.0103079165089854,1.0,0.4710602384416982,0.3558598656188252,0.2474972823930125,0.9432522876314188,0.0,0.5254987030637515,0.0061313553995079,0.024338748829441,0.8556417937901607,0.0213227993373366,0.0056953968063719,0.1535321112355722,0.0575264994862477,0.0112819549522427,0.0348050570515502,0.4880211682087778,0.0,CC(=O)c1cccc2ccccc12,2,2.037863025,1559.999999544317
3856,0.5746748445241299,0.9351960139077858,0.0,0.2594884702828353,0.4659269294689517,0.011091493833384,0.0073501257937682,0.0320751692839764,0.3524253187604081,0.3590009299116756,0.1531672077302894,1.0,0.3884858292513484,0.3609205254872265,0.0838493744924812,0.9680174900714364,0.0,0.5183048499730103,0.0,0.0,0.57090900362795,0.0,0.0071613584496816,,,0.0,0.0175632073711976,0.5354331572391225,0.0641901310533883,CCCCCCCCCCCCCCCC[N+](C)(C)CC,1,2.776089255,499.9999998048435
3857,0.5750396120097119,0.7456717266229318,0.0238642886834656,0.2884835934185556,0.4378286845451592,0.047792594482617,0.0109152499644336,0.0313483083484036,0.3524285862877706,0.4429385818286679,0.0285963292997751,1.0,0.6134713184490088,0.3572603652958184,0.1933146169834907,0.9500641067247764,0.006243389911178,0.4608280745541403,0.0216519099872487,0.0308318529378149,0.8542622361387117,0.0230747869691176,0.0320057094759295,0.1136389732357751,0.0599266313583953,0.018871444856078,0.0348004257501729,0.4881111605411888,0.0680571363375666,C/N=C(\O)Oc1ccccc1C1OCC(C)O1,1,3.333822689,109.99999987862144
3858,0.4413916325087244,0.5089223958488065,0.0067578534808685,0.3034105386029126,0.2904098105702824,0.0118621935246749,0.0066935677351427,0.0064171610508044,0.3417796447179852,0.3117410949628278,0.0576803150518898,1.0,0.4455320945244301,0.3612547231365928,0.103669916082806,0.969607282556052,0.0,0.5330645937848411,0.0061313553995079,0.0280895348853616,0.8546091976909425,0.0,0.0056613356235497,,,0.0,0.0348049443850506,0.4880212791163087,0.0,CCCCCCC=O,3,1.294117601,5800.999998630353
3859,0.5759519281934151,0.743501807609619,0.0126368297076347,0.1195584316580172,0.4289250417963369,0.0,0.1355936688242501,0.0277231051993169,0.6253233376627967,0.3616398032252753,0.0361235500027148,1.0,0.5933521528380961,0.3573645612059234,0.2077432220683153,0.850773243234061,0.0,0.5655903129421525,0.0205527917961243,0.0572634389105794,0.7167970296767997,0.041306921852723,0.0280343705877369,0.098880212157197,0.0274166778706938,0.0377288628253124,0.1745021770039615,0.5352290933463062,0.2489243364600531,c1ccc2[nH]c(SN3CCCCC3)nc2c1,2,2.437040162,853.0000007141095
3860,0.5958559241519061,0.9378600292971718,0.021120766444308,0.0157233661586311,0.4337459819089495,0.0223844605761725,0.143706164608825,0.0233071174122857,0.3490405586190883,0.4147989922280147,0.0291962032545843,0.8923116454882933,0.7807345610192259,0.3592232246369743,0.2117254717636321,0.8235014504118318,0.0056513233957859,0.4920592797795735,0.043300228084984,0.0536485676304989,0.8557075297003822,0.0125062767852494,0.0527804185869803,0.0281700780688232,,0.0041887788121977,0.1749161533325344,0.4880012119766255,0.1551378775083084,CCOP(=S)(OCC)SCn1ncccc1=O,0,5.070906326,2.499999999352437
3861,0.5752088950658052,0.9423339682971036,0.0430847799837684,0.0312144998148862,0.5003047968747127,0.0570423078543052,0.1359438604117976,0.0434074741484741,0.3467893876257549,0.4491109505260578,0.0073150520623366,1.0,0.7685866316784483,0.3585197957449029,0.2720393135019294,0.844894711350113,0.0215288199674401,0.3861547040067095,0.0522440329735456,0.0844804205683139,0.8557527371984638,0.056712548286831,0.0644899648916432,0.0991653507553155,0.1194087072819421,0.0538935497837498,0.1745521068504018,0.4879286341317026,0.1607539922249483,COc1cc2c(s1)C(O)=C(C(=O)Nc1ccccn1)N(C)S2(=O)=O,1,3.786997358,60.00000001187498
3862,0.9958090846563528,0.7430990363499882,0.002565371444407,0.2862886092497835,0.5398333440738057,0.0217247049922487,0.0116543106670895,0.0430490480227216,0.3544952102289378,0.3458871314757479,0.0090066018551187,1.0,0.5343455515484724,0.3570285473152285,0.2178829243817536,0.948989377155838,0.0,0.5416701760434437,0.0023275444047341,0.1431585972764485,0.995347248067596,0.0388658094691565,0.026682810131151,0.3229835951894783,0.0488630792756511,0.0299560274809125,0.0608378126377013,0.4132078749576591,0.0938788060060128,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,2,2.9053548360000003,502.9999994224731
3863,0.5756711497106946,0.7496186194453647,0.0074585799402205,0.3146447800038369,0.4871084293168254,0.0,0.0115226111085358,0.049456578597841,0.3548428866364082,0.3321933218732689,0.0095658209163945,1.0,0.5040972751683205,0.3569244446548683,0.2050339220351558,0.9484752493153604,0.0,0.4851991393929311,0.0067671198433936,0.1669551615359615,0.7186893554860926,0.0341459418417483,0.0214975236149292,0.2751869981137304,0.0759316326244481,0.0229747294605829,0.0176526627656621,0.5352676637684217,0.1839322564864269,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,2,2.644942631,660.0000002086813
3864,0.5736514984580128,0.942441277829606,0.0420950533462657,0.030139020325727,0.4587145474718497,0.0416530451411508,0.1361839590841435,0.0290045056637454,0.3454480003189125,0.4309286930225459,0.0590829900534157,1.0,0.752095869103397,0.3587509110484965,0.2140645062533306,0.842028066655465,0.0249243029841416,0.5236585043015173,0.054356064007471,0.0507703348022055,0.8553292830563681,0.0551827771758102,0.0563379746799154,0.086285374076197,0.071686106072974,0.0739388593192005,0.1745682853996082,0.4878885454869935,0.1206997305958254,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,2,2.226264725,1927.0000012481282
3865,0.4422963907089718,0.710767941735894,0.0140659949721886,0.322121268384788,0.3975277939361826,0.0353011962482369,0.0106847812256727,0.019454453114988,0.3417196701365957,0.4132184404525037,9.134120781371808e-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)OCCOc1ccccc1,3,1.408723753,7500.000002456869
3866,0.5886687952326282,0.7448462254601653,0.0196916011797541,0.287248462661164,0.4385160162845908,0.0237243870493498,0.0106901532322922,0.0181624975932873,0.3418338601243459,0.4007406980486691,0.0292568759261472,1.0,0.605534278473642,0.3574514837356378,0.2144625277479775,0.9510930634004156,0.0058740282821991,0.5369111309143111,0.0178660584400423,0.0,0.8556815604720632,0.0420062094839518,0.0260086056695307,0.1367791964071733,0.0479013483916122,0.0207584345299852,0.0348148215250888,0.4879713573267663,0.1582921840530852,CCCC1=NN(c2ccccc2)C(=O)C1C=O,2,2.478570268,764.9999994804882
3867,0.996276661129434,0.937938439047584,0.0104119242265286,0.2565313550341009,0.4974513950457631,0.0778934573670777,0.066290525713598,0.0060968568336358,0.3490695196798217,0.4641383200481951,0.0302735197050079,1.0,0.7488383579643351,0.3572327026739051,0.285181255881986,0.949947599832042,0.0581244618791025,0.4163814124839756,0.0094466694204486,0.0,0.9958594491284718,0.1493420555932965,0.0529655403362854,0.0786559869037499,0.1952823456159668,0.1597830204218352,0.2040149932143996,0.4132047556890089,0.0,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(F)c(F)c(F)c(F)c1F,1,3.660694761,85.00000000662187
3868,0.5762562626572956,0.7521283449132794,0.0227993428215126,0.294620238401532,0.5148944235970309,0.0118621935246749,0.0660695496071703,0.0352819470550353,0.3491610677765882,0.3943266584999741,9.134120781371808e-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,0,3.94229448,44.00000001046115
3869,0.581579685302519,0.7520851354130548,0.0273797976998752,0.2286978439056774,0.3731382734578425,0.012180793724421,0.2092161386194879,0.0050394769050991,0.3473216105936165,0.4325037319759388,9.134120781371808e-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,1,2.772201379,499.9999997074833
3870,0.5769656142038737,0.7100023924984297,0.0094182386824758,0.2796430822211486,0.3502365945512978,0.0,0.0095535471228055,6.257541731269304e-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,3,1.472304166,5098.000002479845
3871,0.5740531580177393,0.7272383042852612,0.0116946099487321,0.3019934113855961,0.4604356869409767,0.0235816948864559,0.0068729964232501,0.0375768894484511,0.3491538773348538,0.3297769815554735,0.1145271933033751,1.0,0.4825294875053611,0.3612641822189189,0.1111172757047204,0.969688296472414,0.0,0.4928696561735403,0.0106104416228156,0.143159981161793,0.8556623702882975,0.0051802694592421,0.0198679330472539,0.0453324790385652,,0.0,0.0348068721315645,0.4880100080777551,0.0690035608737409,CCCCCCCOCCCCN1CCCCCC1=O,3,1.577424391,7499.999997874926
3872,0.5731447397557636,0.9376355424545084,0.0139551455887883,0.0157034567349807,0.2707471917108931,0.0111922302880862,0.1437136273775525,0.0135736268739711,0.3502677456307361,0.3379209281125568,9.134120781371808e-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,1,2.798512533,250.0000000180475
3873,0.4403971175608678,0.9376422259383376,0.00730814149132,0.0192243462575568,0.3352837785518904,0.0223844605761725,0.1429882548096768,0.0129117818656008,0.3504547201121319,0.4019210883516659,0.0397479994135888,0.8882526293498976,0.7346990467074627,0.3622426746008255,0.1762512807654289,0.8269048806478817,0.0058010315657621,0.5362977759747609,0.0216806451033566,0.0,0.853621008496173,0.0,0.0311560653818414,0.0032271867664813,,0.0,0.204020907416312,0.4882731695134007,0.0,CCOP(=S)(Cl)OC(C)C,1,2.678342676,425.0000002268317
3874,0.4399137797370005,0.7293624154791758,0.00365407074566,0.2270824500551226,0.4532354209323874,0.011719501361781,0.2091794406392102,0.0121294814454369,0.3524322199262585,0.3176445477483716,0.0674293429467405,1.0,0.5373116206173469,0.3572460726996103,0.1740476265189005,0.9499004105264428,0.0,0.5008090647209702,0.0033153140209407,0.0452906481201128,0.8533591635843888,0.0115556796277628,0.0183714175046885,0.1703006151920846,0.0316580526978606,0.0060459814369954,0.5908965430472969,0.4882403796159685,0.0,CCCCC(CC)COC(CBr)c1cccc(Cl)c1,1,3.1432946580000003,250.00000009363546
3875,0.9956566636591055,0.959986703424646,0.0392446406302579,0.2342058893804989,0.5763944399918,0.0942415275527661,0.010851112275414,0.0592135624040801,0.3471807962420385,0.4057597989443111,0.1497197382186754,1.0,0.5644895545024545,0.3575772018796258,0.1859715531860904,0.9515928612729404,0.0581545266319473,0.4192290499154035,0.0356064007471129,0.1597366753820691,0.9951933127812675,0.1653418729072292,0.0497542282589906,0.2872756070954292,0.0972940224621138,0.1052361225416554,0.0608288034345028,0.4132593764592861,0.0,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,2,2.400174342,2000.0000009416535
3876,0.4392083776466926,0.9363968335430264,0.00365407074566,0.0246681259113121,0.3164778794802535,0.0101813103934934,0.6410381968136485,0.0168784322435053,0.3524333037061455,0.2975736084307078,0.0580554428743223,1.0,0.5168858127904387,0.3673524003733491,0.1483804417164209,0.4899600289510125,0.0165114494280355,0.4170749208407451,0.0033153140209407,0.0,0.8530409939232227,0.0,0.0201017144947437,,,0.0,0.1399404000028035,0.4883781032505135,0.0,C[Si](C)(C)O[Si](C)(C)C,3,1.335473948,7500.000003901937
3877,0.5763798862641722,0.7519575221038355,0.0318691977275876,0.3279826951423784,0.4230333762436741,0.0126340903972739,0.0112056896997144,0.0244607246624527,0.3490127038492119,0.3824030762901162,0.0205244918101572,1.0,0.6082247414969917,0.3569943271834654,0.1750480444876579,0.9488601379895188,0.0,0.5767381371963021,0.0289147105835024,0.0308318529378149,0.7187662237723604,0.0161929921688284,0.0308574231742162,0.0667283519362489,0.0596824975372054,0.0052359735152472,0.0347355414454606,0.4883116426687588,0.2943210664100577,CNC(=N)N/C(O)=N/c1c(C)cccc1C,1,3.071125575,186.99999998917136
3878,0.5769656480499432,0.511091058709867,0.0130723094281359,0.3109090500541203,0.312211514660581,0.011719501361781,0.005933287333891,0.0134201716986649,0.3252536033206541,0.3097686387869011,0.038731355634728,1.0,0.5375902559940393,0.3619091885003539,0.1252523919647304,0.9728177351624664,0.0,0.4943971224615728,0.0118604191735062,0.0289035036829259,0.8532391896417343,0.0,0.0121903288817296,,,0.0,0.0347525406296007,0.4882404097985786,0.1185170286269989,CCCCOCCC#N,3,1.231703896,7460.000002217843
3879,0.4425059761847234,0.7656142507451908,0.0340347196104435,0.2954185224970389,0.5148012856677348,0.0588637865676925,0.0119247342666406,0.0246165652660999,0.3472417529672709,0.4662218307916644,0.0295314241124171,1.0,0.5597969873106867,0.3565038435899749,0.2399326786397187,0.9461451687883086,0.0113135855595567,0.3750651264955363,0.0308794741473752,0.024338748829441,0.8561827421137356,0.0352960998828299,0.0372826885263783,0.2604679003979337,0.2000533313957068,0.0140587492363011,0.0348571613133067,0.4878971666443223,0.0,COc1ccc(-c2oc3ccc(C(=O)O)cc3c(=O)c2OC(C)C)cc1,2,2.379180526,1480.0000015757164
3880,0.4422711076187657,0.9375025671036984,0.0104119242265286,0.2438324870615062,0.4042469157458885,0.0235816948864559,0.010221254274114,0.0127756549743119,0.3473155789520542,0.3921512075726346,0.0496900265284907,1.0,0.4861511203933007,0.357983977266284,0.1514307683149456,0.9536455591814268,0.0,0.4148056889225466,0.0094466694204486,0.0302896683678868,0.856517768128452,0.0976252164950461,0.0121477225865336,0.1022513375492651,0.0316580526978606,0.1414691501852567,0.0348392962872095,0.4879543200695995,0.0,CC(=O)OCC1=CCC2CC1C2(C)C,2,1.873441334,2600.000001156112
3881,0.5732460030184214,0.9377590240005068,0.0183099427938003,0.248908015557977,0.4503331638792984,0.0126340903972739,0.0114265421583358,0.0113322940782298,0.3545131979519491,0.3343467051033244,0.0840603439311749,1.0,0.4905982651534787,0.3568928676359665,0.1573551278750346,0.94828916185417,0.0,0.5941601834776233,0.0166124889998383,0.0501208538930757,0.7121845836283565,0.029877197915726,0.0118405401526288,0.2130633550184513,0.0628104440521866,0.0116487052247885,0.0347354095659644,0.4883121205832913,0.0622139630047175,CC12CCCCCC(Cc3ccc(O)cc31)C2N,1,3.004208109,243.00000023742885
3882,0.441408435765946,0.9415744033443988,0.0147667214315406,0.2362284199441723,0.4266569021608323,0.0244962839219488,0.0666211936304778,0.0303445450463213,0.3418057441216337,0.3954444427693486,0.0274829698829458,1.0,0.7107149718834174,0.3583440445091218,0.4597549617555272,0.9550147145814482,0.0184255753521651,0.5406466793895985,0.013397747885275,0.0487619570549006,0.8546122890767381,0.0786558070085704,0.0512748987867477,0.0213118718430335,0.0274166778706938,0.047596079493579,0.2040608901158876,0.4880127154608994,0.0,O=CC1=C(C(Cl)(Cl)Cl)C(Cl)(Cl)C(O)C1(Cl)Cl,1,2.8660154510000004,499.9999995917088
3883,0.5740546374969322,0.7478473172325092,0.0080405392030721,0.1184825349899783,0.4195650169208463,0.0118621935246749,0.13564520921333,0.0283427482758987,0.3490730376331716,0.3640687431376416,0.0587881637071108,1.0,0.7066145074556021,0.3599832685977443,0.2111713231208826,0.8493845069777565,0.0,0.5078882262738954,0.0163826080709757,0.0780305090196669,0.8556497906686673,0.0,0.0363593327891365,0.0280942925742209,0.0465509838507801,0.0,0.2040225124377406,0.488020844708446,0.0826759603790619,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,2,2.415643831,1169.9999995225621
3884,0.4394276994637889,0.7399168867607434,0.008008867950672,0.1191460182104693,0.340247671519961,0.0126340903972739,0.1356643882382016,0.0115485510513428,0.3526571585460321,0.3357495405492469,0.0175316273635084,1.0,0.5693124531538529,0.3572138233060956,0.208447178347488,0.8489788758948335,0.0,0.604602437377503,0.0163538729548678,0.0214165510182173,0.7121836740328366,0.0161929921688284,0.0120738876489997,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745026045286405,0.4883122382348256,0.0,CSc1ccc(O)cc1C,2,1.71527747,2971.000001306184
3885,0.9966271671155524,0.9710856100449116,0.0,0.2297645134707647,0.3987029326934139,0.0651741149767461,0.0661630549949406,0.0213106766631398,0.3524182357903011,0.5040697283248515,0.0311071508482607,1.0,0.6066022298048526,0.3619900487217629,0.4462519417640855,0.9722504579925768,0.0208634595779731,0.6716424798150409,0.0,0.0,0.9964128889784,0.0,0.0557449410551693,,,0.0,0.2040281827692038,0.4131205960113081,0.0,FC(F)(Cl)C(F)(Cl)C(F)(Cl)C(F)(F)Cl,2,2.043160074,2751.0000023808875
3886,0.4417586776586835,0.7426128420859415,0.0202735604426057,0.117262581412531,0.4450101611162752,0.0355865805740247,0.1356452470829861,0.0287237202852402,0.3488768353474514,0.3713248991749351,0.0763857252661736,1.0,0.5524899460759822,0.3599388081948917,0.1613988411778712,0.8493701114649849,0.0058740282821991,0.5203257395553054,0.0274815466676244,0.1072358082476977,0.8559965297052964,0.0160413042753415,0.0239563282892813,0.1458050758220578,0.0925901242724322,0.0090689721554932,0.1745016967248627,0.4879716201534231,0.0,CCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1,1,3.201548129,170.00000002839118
3887,0.4401827039112824,0.5104469559172412,0.0153170094419921,0.3120368940795333,0.3315946112636264,0.0360730931208359,0.0050440140770553,0.0386186782718051,0.352425422756789,0.2848891475644326,0.0197823962175663,1.0,0.5066633932679988,0.3627093402306588,0.0991380878824326,0.9766170650680976,0.0,0.4930823402635268,0.0138970205276485,0.0867105110487778,0.8534047279378787,0.0,0.0186177958649425,,,0.0,0.0347680894420464,0.4881890739217455,0.0,CCOCCOCCCO,3,1.322049363,7060.000007740262
3888,0.5815914163955813,0.7625186609953317,0.0452859320255745,0.2666040489673613,0.5612111880112096,0.0483965790081509,0.0112263364696258,0.0407580745868441,0.3472377399690254,0.4308645213722714,0.124184549543271,1.0,0.5838877279462966,0.3571072091260756,0.177674168412262,0.9494123842906704,0.0225599106104475,0.4143677545535486,0.0410876241446812,0.1266774300738429,0.995202113283241,0.0362306030064083,0.0497937399708049,0.29943408770074,0.2597373258148649,0.0244964525907336,0.0349626448999282,0.4852850140485116,0.1102677131688457,CCCCCCCCOC(=O)C1=C(C)N=C(C)C(/C(O)=N/C2CC2)C1c1ccccc1[N+](=O)[O-],0,3.972741437,49.99999998416327
3889,0.5958025543334411,0.9349766132434544,0.0070547714721193,0.1176135749657549,0.3569475570560853,0.0,0.1355942230295342,0.0125069330930244,0.3532118301570096,0.3467308062135008,0.0149184877237763,1.0,0.8287049253382887,0.3593873384469265,0.3450109507699023,0.8507690454203632,0.0031014011011246,0.5140106358487009,0.0154882275821195,0.0793789459647797,0.7334496032578607,0.0109890109890109,0.0370766109777719,0.0258174941318504,,0.0161409194333814,0.2040281921021014,0.5276279924831122,0.2362289939295825,Cc1cnn(SC(Cl)(Cl)Cl)c1,2,2.194,1481.2100513347498
3890,0.5747148113296185,0.7581411528989368,0.0278786199251766,0.3194870291011296,0.3737337232376827,0.0371303743192227,0.0102125320870799,0.0217796146808205,0.3418309635531762,0.3879532214616576,0.0200569444038362,1.0,0.6486260326555263,0.3578571815436603,0.2130450545961698,0.9531073343631064,0.0,0.5359861846617959,0.025294085953916,0.0514484341479737,0.8546124305138344,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.0348077899120308,0.4880069455966097,0.1036366240681913,Cc1ncc(CO)c(C=O)c1O,2,1.890704295,2149.999998702876
3891,0.5760221323573529,0.9392888475648288,0.0244462479463172,0.2405973827205602,0.4985691793462927,0.0475686282528781,0.0114978224622848,0.0492975956232604,0.3526092951164946,0.3923356690953443,0.0539597144001994,1.0,0.5749385615320389,0.3568719785309668,0.1987464147587469,0.9481741285023354,0.0060587090966886,0.2209349567340387,0.0221799177457301,0.1064072200030008,0.9951916409227776,0.1024959385394399,0.0327134389497479,0.2595173812370613,0.1700616527906663,0.0453494905078877,0.0347834035573286,0.4876921762102312,0.0615284833728796,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)([O-])CCC341,2,2.294699018,1600.0000012949765
3892,0.5815898966090238,0.736102498239601,0.0392723529761079,0.2705175533060767,0.5298196498134454,0.0374489745189689,0.0660647648406641,0.0595523603389449,0.3472871797929222,0.4219563397670181,0.0180135341573786,1.0,0.6833498093640054,0.3572233156271141,0.2226436125883008,0.9499634085753096,0.0169425608759101,0.4762454334297847,0.0356315439737073,0.2138566783081114,0.9952016563143318,0.0178692863645086,0.0552174367714026,0.2567374592051559,0.0563187643181104,0.012091962873991,0.2040105837109222,0.485286213455708,0.1346207959099321,O=[N+]([O-])c1ccc(C(O)C(CO)N=Cc2ccc(N(CCCl)CCCl)cc2)cc1,2,2.041715325,4000.0000004209824
3893,0.5742003993760989,0.7730417658431273,0.0343276786951443,0.2183218415498899,0.473362054073025,0.0482206709712987,0.420112622434144,0.0303263143977139,0.3468346378875608,0.4325484714816198,0.0205244918101572,1.0,0.7814577407189107,0.3572217702428523,0.3277936120922295,0.8652743095103307,0.0059250464290919,0.5094975460283335,0.0311452739713726,0.0914111896735886,0.8560047750917387,0.0158300604625667,0.0538223227886939,,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,3,1.797876105,10000.999990974924
3894,0.5956743688198334,0.7537648723324263,0.0318612799144876,0.3291320116897788,0.3444439853958742,0.0,0.0093053447782229,0.0204473964029912,0.3548305083792463,0.400912896834587,9.134120781371808e-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]ncc12,1,2.981532664,141.0000000356362
3895,0.5760706863134015,0.935204561111248,0.0237217680476652,0.2710518961351005,0.3666440966162777,0.0355504021401366,0.0066196203205686,0.0324779800329768,0.3490066119396454,0.4817594508316739,0.0287893285198262,1.0,0.6370127312312616,0.3611821524478396,0.1356622778364584,0.9693498730286512,0.0116075846498494,0.4952734543802729,0.0215226019647635,0.061935490103266,0.8568527725642197,0.0,0.0309379726547401,0.0043029156886417,,0.0,0.034848712005154,0.4876693693031869,0.1981957514610666,CNC(=O)ON=CC(C)(C)OC,0,4.064956892,14.999999986735844
3896,0.5760660161288886,0.7124365416162435,0.009829964963677,0.3165169377957578,0.3852765089910496,0.0119687072536806,0.011483353717669,0.0383332446222226,0.3252531313776151,0.3794267748416193,0.0095658209163945,1.0,0.5752830191860313,0.3565896263675676,0.1722929068444585,0.9468229836905498,0.0,0.4760340617052451,0.0089186616619672,0.0572634389105794,0.8543087016191666,0.0125062767852494,0.0201773162434949,0.0455990966464512,,0.0099345612458998,0.0347745209524638,0.4877344496592375,0.1973580312663038,C#CCON=CC1=CCCN(C)C1,1,2.949962995,199.9999999087705
3897,0.5769672220241324,0.9379388634155786,0.0234842336546645,0.2241245210483788,0.5260478172941982,0.0353011962482369,0.2092865845426781,0.0060968568336358,0.3253566851880893,0.4092030317498229,0.0295314241124171,1.0,0.6259189261762461,0.3572319511877763,0.2704949100992479,0.9499383956771942,0.0060587090966886,0.4115111995914837,0.0213070885939548,0.024338748829441,0.8565730768166662,0.1456307286779898,0.0365075141766022,0.2428193706721668,0.1102021534088252,0.1858334640118987,0.5909068018311818,0.4879393902598282,0.0389094473220833,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,0,4.732,9.364152973389032
3898,0.4429302471605936,0.7103067532944162,0.0171697777073972,0.3080422493782574,0.2987700250050758,0.0354438884111308,0.0062336070046712,0.012131138249959,0.3489078955945565,0.4085557559942737,0.0285147803335563,1.0,0.5964557829645604,0.3616109909638469,0.2044213259555746,0.971074997353842,0.0,0.4761894411220665,0.0155780248199565,0.0561790697707233,0.8573302137548472,0.0146520146520146,0.0181291883542477,0.042623743686067,0.0072535438822354,0.0078539602728708,0.0348666489907785,0.4879425925021038,0.0,O=C1CCCC(=O)O1,2,2.0916136730000003,924.0000004214913
3899,0.5745237841100337,0.9412479867753634,0.0533898137334468,0.0303364536826658,0.546907807299467,0.0663675903189466,0.1359501547388373,0.0331944461446878,0.3467346594388699,0.4950717041531158,0.0379647779658519,0.8328955325131515,0.7530989795404177,0.3572277366785522,0.220647378029167,0.8453199061852027,0.0236244245811603,0.5525623481503745,0.0665002424525421,0.0,0.8558564640120887,0.0213495499074952,0.0835585844279481,0.1693627563892339,0.0524684198321776,0.012091962873991,0.1745520652613712,0.487914989380108,0.1570325225130328,CCOP(=O)(NC(=S)Nc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1)OCC,1,3.595634201,126.99999990333009
3900,0.111601587163465,0.4998472771394976,0.0,0.1180209281239891,0.2013510263114029,0.0,0.1356450150539865,0.0116935227170212,0.3524658694710767,0.1789646253303402,0.0205244918101572,1.0,0.4516183269953444,0.3637705939643991,0.1069264756462154,0.8493891971533439,0.0,0.680468593450076,0.0090874804691007,0.0,0.2881156671123864,0.0,0.0061586760121804,,,0.0,0.174501690011926,0.7961502469483568,0.0,CCSCC,2,1.421772494,3415.0000016520594
3901,0.4423176350262727,0.7157349257789272,0.0220748629228607,0.2998675752782612,0.4867341904003649,0.0479352866455109,0.0109764656503862,0.031295363406776,0.3473322645409059,0.4334558558933545,0.0861037541776324,1.0,0.4974884046101701,0.3572354304954589,0.1453096457191121,0.94995787601863,0.0059250464290919,0.3827123298462758,0.0200283759271564,0.0,0.8556877633023812,0.0103605389184842,0.02456232458677,0.1291465934811812,0.0095048313534425,0.0060459814369954,0.0348432691149873,0.4879275997798532,0.0,CCCCCCCCCc1cccc(OCCOCC(=O)O)c1,2,2.563972975,879.9999995524404
3902,0.574229933848762,0.7478536338607692,0.0153486806943922,0.28830751975211,0.463872591658354,0.0353011962482369,0.0112574127226036,0.0385936691145792,0.3472446376570084,0.397228122506335,0.0496900265284907,1.0,0.5393390532923363,0.3569834056420893,0.1499647194221762,0.9486908380827191,0.0,0.3816506883807374,0.0139257556437563,0.0832601366526176,0.8566288898883757,0.0146108123641646,0.0255622017338715,0.110494053485681,0.0905094303018445,0.0045344860777466,0.0348413620609249,0.4879394611717763,0.0622237672106653,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,2,2.5769635930000003,740.0000004833315
3903,0.5744899856153125,0.9356416367024694,0.032035471802688,0.2526974832675925,0.3842461282242707,0.0616278554224797,0.0039128240055384,0.0784220307850002,0.3524258177424201,0.3826555209116884,9.134120781371808e-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,2,1.936180745,2250.000000549494
3904,0.4413978167905654,0.9361168307253588,0.0067578534808685,0.2534872374015168,0.3570856179477237,0.0118621935246749,0.0085263648208014,0.0059087712177403,0.3490969406511627,0.2897238511059307,0.0686389859456524,1.0,0.4381044047802315,0.3595924575727469,0.1178610781917557,0.9614904238508256,0.0,0.5202321140064294,0.0061313553995079,0.0561790697707233,0.8556369195435655,0.0109890109890109,0.0058296445985594,0.0730229006955013,0.0048356959214902,0.0157079205457417,0.0348050353717511,0.4880212018129134,0.0,CC(C)(C)C1CCC(=O)CC1,2,1.740145953,2805.999996775618
3905,0.3457625533167283,0.7280619901981671,0.0,0.2630321065776946,0.339655642293069,0.0,0.0662975771066106,6.257541731269304e-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)cc1,2,1.995746295,1974.0000009175283
3906,0.5748883439950763,0.7862998747580705,0.1104416160256537,0.2866636451914868,0.7040907520172898,0.1347919165472296,0.0142155179433094,0.0590345343445221,0.3416236835148679,0.4787016988298476,0.1576197812858346,1.0,0.57008912735274,0.3555013472729427,0.2335818697594441,0.941441427272978,0.0681801957257355,0.3895701470070736,0.1002029417575114,0.3420404501240841,0.8563795678049981,0.1214944911574812,0.0922499374503,0.5011611594120362,0.0,0.0293113787789816,0.0348899374350793,0.4879647835645279,0.0323116516208797,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)N1,3,2.181,6678.15005837079
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3908,0.576786969444959,0.9585498636739828,0.0731645519507511,0.2430895122576428,0.4788276770790214,0.0488498756810038,0.006752756360417,0.070633071608197,0.347277980348027,0.4633851900631304,0.0442917686929729,1.0,0.708234119538747,0.3611633637150115,0.1779075876949297,0.9692764727759048,0.0294072270752008,0.4316860790483732,0.0663817100985973,0.0567212543406513,0.8565236288651388,0.1058852992532769,0.0691578063793687,0.061118208290391,0.0489907106335646,0.0484679712213065,0.0348441262100573,0.4879256042805846,0.4066734888809502,NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)C23NC(N)=NC13,0,6.193,0.1919082553857498
3909,0.1394619466975621,0.7148673976223818,0.0,0.2187783475627539,0.2987700250050758,0.0,0.4200407872971399,6.257541731269304e-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)c1,2,1.977558314,2296.000000821862
3910,0.5957936041419158,0.7304490698519319,0.0414418337655139,0.3605490505818354,0.3217719491474019,0.012180793724421,0.000708500432909,0.0203860685629852,0.3472928027316942,0.5726423739712634,9.134120781371808e-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]1,3,1.318204268,6251.000003028503
3911,0.5736098241946557,0.7494249543398874,0.0268374275025238,0.2968056230086531,0.5062789493982397,0.0479352866455109,0.0660275222592545,0.0255705431344212,0.3491142385432288,0.4014155180729904,9.134120781371808e-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,3,1.377540581,14999.999984607579
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3913,0.5732464390851695,0.9354150726724751,0.0263188107444723,0.2590277739447191,0.295765875021368,0.0252681807945478,0.0067195299201744,0.0293436126776298,0.3524658694710766,0.2931791558312102,0.0279555612722805,1.0,0.5664002998023462,0.3611258899327342,0.0908999863934779,0.9690846173241991,0.005497857406268,0.6935726527772879,0.0238788814856054,0.0,0.7111719118553899,0.0,0.0169007294369694,,,0.0,0.0347445242352844,0.4882608856720061,0.1331109047670216,CCC(N)(CO)CO,2,1.433482741,4392.00000393136
3914,0.5734020158505888,0.7033535022454656,0.0206021496862566,0.2867777765535363,0.238286411496581,0.0,0.0059459655503056,0.0127861782699873,0.352450652307626,0.2169833489609214,0.0286976568648714,1.0,0.4771253656527126,0.3618269576183047,0.0685520676244147,0.9726180862527816,0.0,0.732063994135859,0.0186921930281424,0.0264315859727644,0.443006182445572,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.0174346227923846,0.5357255972437667,0.3501974422392534,CC(N)CCN,2,1.814908255,1349.9999992536514
3915,0.4405332326071023,0.7042394134658652,0.011662938696332,0.2909752170497202,0.3133655797735309,0.0243535917590549,0.0059356803246145,0.0182619796326082,0.3524253375083071,0.3066239025948651,0.0582294114244296,1.0,0.4745543817229789,0.3619092667042068,0.0914804032066037,0.9728171737013934,0.006243389911178,0.5224649959348422,0.0105817065067078,0.0289035036829259,0.8533601821412238,0.0,0.0121846750061804,0.0233287394257254,,0.0,0.0347779242529552,0.4882167811053163,0.0,CCCCOC(O)CC,2,1.842487709,1900.0000021073301
3916,0.4399633200888657,0.7287847369737953,0.0049605099071636,0.2865643485444573,0.3258082990547539,0.011719501361781,0.0109367130363333,0.0067413735579888,0.6192062512248391,0.3227231185358462,0.0090982735100735,1.0,0.4925330247672419,0.3572496775483711,0.2177811497644537,0.9500592011127248,0.0,0.5131881812251777,0.0045006375603886,0.0,0.853381626621445,0.0259013472962105,0.006323101667144,0.0785568739208263,0.0145070877644708,0.0251192423313161,0.0347536221157971,0.4882434652797176,0.0,c1ccc(C2CO2)cc1,2,1.499258606,3805.999998039616
3917,0.5911428170791047,0.7051612140949017,0.0129337476988855,0.3166106972606406,0.3150451225809177,0.0,0.0053850122380376,0.0183580028414777,0.3418342162647172,0.2350198630523098,0.0394734512273189,1.0,0.5629929511827954,0.3624429801335016,0.1033670546661744,0.975598266941486,0.0,0.5628997865068031,0.0117347030405344,0.0572634389105794,0.8585998904078556,0.0,0.0188994940583754,,,0.0,0.0349000356473733,0.4858770206269197,0.2760047212332534,CCCN(CCC)N=O,1,2.433339725,480.00000051181064
3918,0.4401961954621032,0.7045254754914525,0.0153170094419921,0.2882221493998265,0.3805382119180174,0.0360730931208359,0.005966705557198,0.037601898605677,0.3524240701686216,0.2935986767757277,0.0677038911330104,1.0,0.4836880229447246,0.3619092664722302,0.0980147177213608,0.9728171504121708,0.0060587090966886,0.4946155575201183,0.0138970205276485,0.0289035036829259,0.8534788916803335,0.0,0.0186734027534235,0.0389158069072381,0.0048356959214902,0.0,0.034768425386974,0.4881890412195424,0.0,CCCCOCC(C)OCC(C)O,2,1.706876892,3737.0000003007044
3919,0.5747374047853773,0.7547872878581744,0.0301708268176329,0.2953651663996202,0.3733685144171804,0.0244962839219488,0.0660667432305692,0.0162971983125401,0.3473227131421586,0.4505465049513944,9.134120781371808e-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,3,1.520054414,6250.999998739824
3920,0.6024029854252342,0.9361500652721306,0.018915655495952,0.2688799773428911,0.446011170084186,0.0,0.010898862301544,0.0143113477691795,0.3534099300199191,0.3693628502680119,9.134120781371808e-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)cc1,2,2.040123842,2200.00000042623
3921,0.5743105025687687,0.7033559763205889,0.0163463251449949,0.3105415343704097,0.3491861812274848,0.0,0.0051599884854002,0.045728578586188,0.3524240715103889,0.2145258724864303,0.0190403006249754,1.0,0.4750043270359911,0.3626342317351773,0.0800523913108183,0.9766265283186252,0.0,0.5308348316808598,0.0148309118011529,0.0,0.7117720987302013,0.0,0.0188236373147547,,,0.0,0.0175235782981509,0.5355215762698587,0.3221091088073529,CN(C)CCCNCCCN,2,1.98783917,1637.999998820028
3922,0.444768087577154,0.9408401542585306,0.0736831687088026,0.0300163948119526,0.4235624393316914,0.1362647687419776,0.1359258202926501,0.0198492817575011,0.3500445858907668,0.5712055369020387,9.134120781371808e-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)O1,2,2.042637963,2900.000001028531
3923,0.9956564728925376,0.755225885150681,0.0300124705556325,0.3276819759597923,0.493092054175576,0.0349053397452203,0.0114011760842378,0.0305251959663848,0.3472720041200223,0.4285332228178345,9.134120781371808e-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-])ccc21,1,2.877895664,414.9999995478286
3924,0.6024581981302741,0.7539293424098829,0.0199924780775549,0.2951538776078008,0.4465823885454857,0.0,0.0117700101668747,0.0164785442572116,0.352906107990465,0.3767510060020696,0.039656327758634,1.0,0.5463669036353905,0.3564715566894451,0.2063766732186961,0.9463331006114448,0.0,0.5283203128039409,0.0181390420430667,0.0471268450854866,0.7400700554106109,0.0220989586662641,0.0270232087238212,0.1200420360668917,0.0491289163391381,0.0091875655461438,0.0191597395677898,0.5251118144592397,0.2825898478054772,CC(C)=CC(C)N=Nc1nncc2ccccc12,2,2.588380154,619.9999999168463
3925,0.5877927818951079,0.7298899797393484,0.0329064312436904,0.3171865679945144,0.4796008195810869,0.0237243870493498,0.0109404148084844,0.0236597603250073,0.3488794158037668,0.377486647509197,0.0192231771562905,1.0,0.6217239213011533,0.3572735676426365,0.2112723033574093,0.950184603511426,0.0,0.538116180306208,0.0298557856360338,0.1639110932624475,0.8558206130909726,0.0115247779118753,0.0382996789637929,0.1445562213644906,0.020159000138668,0.0123889882138591,0.0348149063199422,0.4879708741820203,0.227175340299238,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,2,2.244271298,1700.0000005688478
3926,0.4400937607620807,0.9375348685026867,0.00730814149132,0.228320216117567,0.5189796052956943,0.023439002723562,0.2092896988983762,0.0134201716986649,0.341558875631746,0.3696241123095244,0.0285147803335563,1.0,0.6001814441210424,0.3568682215804755,0.2782866759097733,0.9476499896877084,0.0,0.3868307781324981,0.0066306280418814,0.0236892679203112,0.853771138909375,0.0313270503656805,0.0368702599213139,0.2109177755004261,0.1256954949941451,0.0090689721554932,0.5909227468801658,0.4881904903797889,0.0,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,3,1.999238571,6250.999995529565
3927,0.5743838844963027,0.939110827744466,0.0129772956709356,0.2646736245003964,0.5058524497891678,0.0235816948864559,0.0114598609481902,0.0572244952811063,0.3491032149012583,0.3902571130494265,0.0185727532186544,1.0,0.5347857245386803,0.3569769738573904,0.173719110681141,0.9487083865513452,0.0055595223406923,0.4985144482012503,0.0117742138251827,0.1169987955313202,0.8556849344162122,0.0089724899003046,0.0260805830739926,0.1698918748372291,0.0217606316467063,0.0139625960406593,0.0348073083215712,0.4880086009907919,0.1021361140498144,CCOC(C(=O)N(C)CCN(C)C)(c1ccccc1)c1ccccc1,2,2.780026576,565.0000002283376
3928,0.5735974197745077,0.7069572713987179,0.004762564579663,0.332441082996297,0.2666720494210046,0.0,0.0090914591966188,0.0132945681030514,0.3473373943172366,0.2378341890909422,0.0205244918101572,1.0,0.4446878179643812,0.3588848272014769,0.0948177930788159,0.958080449318784,0.0,0.6277948047902371,0.0043210430847147,0.0286317194552897,0.5729424267471575,0.0,0.0063020027571466,0.0149057371868254,,0.0,0.0174590234419408,0.5356920576689035,0.1694621428556084,C=C(C)CNCC,0,3.297440963,49.99999998459444
3929,0.4395840346929396,0.9356395534985256,0.016017735901344,0.2536825505009576,0.3408135348935015,0.0252681807945478,0.0092246535404958,0.0237443960008886,0.3524658694710766,0.2809779565904213,0.0285147803335563,1.0,0.499055807033069,0.3588605656466693,0.1308306214778949,0.9579319900072952,0.0,0.6464557917312876,0.0145327849715342,0.0236892679203112,0.7111721812135506,0.0109890109890109,0.0114647420138499,,,0.0128254634190825,0.0347445287535361,0.4882608856720064,0.0,OCC1(CO)CC=CCC1,2,1.909855439,1750.0000017888513
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3931,0.4423063217511664,0.7481264025085563,0.0104119242265286,0.2760893953174425,0.4598120698757555,0.0235816948864559,0.0115663871571068,0.013284044807376,0.3490549780913753,0.4005776421769762,0.0838774673998598,1.0,0.4758431765765817,0.3568606664427884,0.1736646539891861,0.9481565304561896,0.0,0.4061035480265557,0.0094466694204486,0.0,0.8565174238209886,0.0434743690854819,0.011987540528009,0.2537600896182884,0.0905094303018445,0.0534422323715716,0.0348406395395238,0.4879504039214583,0.0,COC(=O)C1CCc2cc(C3CCCCC3)ccc21,1,2.7994431,410.00000010812704
3932,0.5736085493332694,0.940253142165224,0.0330449929729408,0.0319653884935154,0.3828611286614569,0.0439527021689362,0.1359162595276181,0.030560477145161,0.3416806042075626,0.4314774263406926,0.0286976568648714,1.0,0.6962466050590396,0.3596574264692704,0.1683948283441299,0.8462607355443642,0.0271145454581926,0.5559124506306956,0.0329915051813006,0.0,0.8557208662679829,0.0,0.0357691385516029,0.0149057371868254,,0.0,0.1745516878542742,0.4879044681139213,0.0931174384798173,C=CC(=O)NC(C)(C)CS(=O)(=O)O,3,1.316453207,10001.000010375543
3933,0.4405770415143772,0.7107082572931794,0.0226251509333122,0.3211736422076514,0.4509661284700128,0.059512095844398,0.0106827733917692,0.0586550726938334,0.3527077423586587,0.3358834931556052,9.134120781371808e-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,OCCOCCOCCOCCOc1ccccc1,2,2.331515667,1259.99999867945
3934,0.4422696311707879,0.7298525959031784,0.0104119242265286,0.342444960184146,0.3564702122510518,0.0235816948864559,0.0109050261061383,0.0127756549743119,0.3491609331566654,0.4180564512006689,0.0103079165089854,1.0,0.5286706772879272,0.3572673879050065,0.2036746680575555,0.9501185613191911,0.0,0.4141908215738297,0.0094466694204486,0.0,0.8565234914284212,0.0051802694592421,0.0122272866920608,0.0716843065406138,0.0145070877644708,0.0069812980203296,0.0348392674113973,0.487954381434673,0.0,CCOC(=O)c1ccccc1,2,1.85438413,2099.9999985118125
3935,0.5769659942538314,0.7321355759718591,0.0161760921633444,0.2909204303298272,0.3869394804594129,0.0118621935246749,0.0660253077547858,0.0053620662121454,0.3253458192789896,0.3683029194129723,0.0190403006249754,1.0,0.6498309235970788,0.3570319952470199,0.2775887164136232,0.9489700185258032,0.0052035572827264,0.5028828043661424,0.0146764605520734,0.024338748829441,0.8556416667410667,0.0084593446035109,0.0170218228827172,0.1218629925191683,0.0426752498792811,0.0060459814369954,0.2040017837504826,0.4880211436057647,0.0821288160755416,CC(C#N)c1cccc(C(=O)Cl)c1,2,1.847488784,2750.9999983705047
3936,0.5740464505714764,0.7417122030906647,0.0226568221857123,0.278859461486655,0.5478185281133068,0.058740198971799,0.0114149835834834,0.0586300635366076,0.3491033690944239,0.4261334509358687,0.0665955756991949,1.0,0.5413797966628485,0.3569965532461139,0.1730477158220328,0.9487970422312044,0.0,0.3750093676383177,0.0205563836856378,0.0264315859727644,0.856585593023064,0.0365147320579446,0.0387903188492557,0.2963088643464166,0.0726841904762532,0.0215791241667279,0.0348470703112052,0.4879209527177454,0.0430253679904188,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1,2,2.100929549,3499.999996904856
3937,0.5732472951465242,0.7295845688355321,0.0250677962746689,0.3487296688180719,0.339655642293069,0.0244962839219488,0.0109155500475416,0.0112589689847476,0.3473602658162273,0.4218991194247313,9.134120781371808e-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)cc1,3,1.234067824,8000.000009175052
3938,0.4426950327208574,0.7500922091176454,0.0281319899443773,0.3108964808818927,0.5093755865710938,0.0706023924964739,0.0111571881027134,0.0522039270940157,0.3488873103858662,0.4370822569285972,0.0584224106444807,1.0,0.529250523474568,0.3570628345681332,0.158056931956051,0.9490914882761204,0.0118500928581839,0.4167704420022888,0.0255239668827786,0.0578070073658518,0.8568992650574208,0.0084593446035109,0.0382903469691518,0.1647850715698737,0.0575264994862477,0.0060459814369954,0.0348649652355618,0.4878635221492713,0.0,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,3,1.640775448,8379.99999869162
3939,0.4426926872673935,0.7307677604365486,0.0307448682673845,0.2603281594251359,0.5253469719189462,0.0706023924964739,0.0083025546342206,0.0501703677617595,0.3488704371259963,0.3943367664027508,0.1323480586878437,1.0,0.5189641444059491,0.360094592113282,0.1519323346194913,0.9639644638104116,0.0,0.4098513675199574,0.0278946139616745,0.0561790697707233,0.8568971378747834,0.1341633237803418,0.0382359375628299,0.2565135654325055,0.1088149384773876,0.1275948972536128,0.0348649285081559,0.4878635274678564,0.0,CC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C,2,1.963598522,4290.000002539753
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3941,0.5891356062740989,0.7301897233081465,0.0200874918347552,0.2680858427969607,0.3209050782801613,0.0,0.135864850708094,0.0166530914131882,0.3491228430609314,0.3318531640502494,0.0197823962175663,1.0,0.6815547856828108,0.3613355711463304,0.224809818735614,0.8452111492088928,0.0,0.5598126444576261,0.0297516208401429,0.0530767693175824,0.7297669533838599,0.0179449798006093,0.0246790214051291,0.0307370380080616,0.0239506741958061,0.0038476390257247,0.1745121537563,0.5301401299801489,0.3949009153119177,CC1=NN=C(N)C(=S)C1,2,1.854264521,1975.000000011176
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3943,0.5762315484758884,0.7647770003088011,0.0242839327777667,0.29806652861598,0.5266703643412894,0.0,0.0660275631830465,0.0477508446163026,0.348880896323437,0.4558363227821212,0.0192231771562905,1.0,0.6342896420851273,0.3568751363168333,0.2203998877906588,0.94831122449175,0.0,0.4762108287702794,0.0220326502756775,0.1900123313496391,0.8559042357480425,0.0468104543313176,0.0468072216256461,0.2301023737559167,0.047555735565501,0.0260165551944432,0.2040017893118014,0.4879707605618779,0.1952382892592796,O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1,3,1.717196069,7649.999995170317
3944,0.441391562763493,0.5232020537449754,0.0067578534808685,0.3368534890976802,0.2654883583347613,0.0118621935246749,0.0088280019434189,0.0064171610508044,0.3417799463513146,0.3198153584192105,0.0292568759261472,1.0,0.4758212299714663,0.3591665940876249,0.1341610678718666,0.95942077206384,0.0,0.5339578693633528,0.0061313553995079,0.0280895348853616,0.854609194830294,0.0,0.0056505834416551,,,0.0,0.03480494199586,0.4880212875651355,0.0,CC/C=C\CC=O,2,1.798743581,1559.9999999984996
3945,0.4426014617895129,0.7085567726433427,0.0208238484530572,0.2753900654969914,0.5050041947893997,0.0471633897729119,0.0075733143512054,0.0254887345313112,0.3488704371140942,0.3937577163670673,0.1546513989154712,1.0,0.4662590831752227,0.360771028161102,0.1132560473987201,0.9672639469666314,0.0,0.4098261863007555,0.0188933388408972,0.0561790697707233,0.8568326950630457,0.0,0.0249361688327598,0.1607958668646479,0.0154739299563661,0.0,0.0348578249956275,0.4878635274678563,0.0,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,3,1.568831518,10001.000001268229
3946,0.5769664743610468,0.9378629033928084,0.020380450919456,0.02124280263084,0.423898942014126,0.0335766908642588,0.1429066320205192,0.014436951364793,0.3253576253810826,0.4687414100517946,9.134120781371808e-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,1,3.4435273960000004,100.00000004726104
3947,0.5732477877985034,0.741518286568007,0.0250677962746689,0.2981332819545346,0.4369794376379166,0.0244962839219488,0.0660273524891924,0.0110708833688522,0.3491495608191047,0.3725445957773242,9.134120781371808e-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,2,1.849824648,3500.0000007972517
3948,0.576966160254816,0.7285753353362117,0.0234842336546645,0.3221294479735847,0.3510464844978124,0.0353011962482369,0.0090237638584809,0.0266416410887282,0.325306769253675,0.4386528109775537,9.134120781371808e-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,3,1.394810679,6250.999992935116
3949,0.5760573020720721,0.7616774129938566,0.0262673449593222,0.2964508084737827,0.5049347505897749,0.0589894048636986,0.0660274919571228,0.0331119734616543,0.3491082188711358,0.4345766035639263,0.0103079165089854,1.0,0.6488891991773893,0.3572332925119791,0.2353273238739876,0.9497895487606252,0.0059250464290919,0.3766351112135591,0.0238321869219302,0.0,0.856708986785728,0.0197910818234068,0.0444357132586624,0.1768860402201211,0.1254091534639454,0.0115157840980762,0.2040017882910394,0.4877104014101157,0.0503933163181444,CCO/N=C(\OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC,3,1.385,14991.98411550515
3950,0.5748750297692358,0.936721111771836,0.0295334428630812,0.2615639424403345,0.53596255077809,0.0711755555106657,0.0118850871228491,0.0864805502855102,0.3488882190775785,0.426799715550467,0.0190403006249754,1.0,0.5540019670585651,0.3565745131977555,0.1662687204837686,0.9467587787879418,0.0,0.5641669574705763,0.02679549577055,0.0,0.8558189275314413,0.0188198835219952,0.0374237275183147,0.2808818008720361,0.0505470073738692,0.012091962873991,0.0348197430239195,0.4879708747909902,0.0908013425279087,C[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1,2,2.1780821390000003,2750.9999971891566
3951,0.4396142265921854,0.7042381324619775,0.016017735901344,0.2822869037614866,0.2677615743295912,0.0252681807945478,0.0062979894310895,0.0232360061678245,0.3524214299408409,0.2873836716817381,0.0382638082284071,1.0,0.4939009570035041,0.36156734502951,0.0904417643839736,0.9710860302055024,0.0060587090966886,0.6920475539364741,0.0145327849715342,0.0,0.7113909088429022,0.0,0.01129279233443,0.0307370380080616,,0.0,0.0347451591681201,0.4882590152382242,0.0,CCCC(O)CO,3,1.017611677,10001.000002134104
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3954,0.4413983997628845,0.7385205279765596,0.0067578534808685,0.34172516765332,0.4025979723994648,0.0118621935246749,0.011373473739884,0.0059087712177403,0.3491925966449101,0.3492718384964492,9.134120781371808e-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)c1ccccc1,3,1.486083843,5950.00000345364
3955,0.4416863169322707,0.958536121414128,0.0375423108137532,0.2374384233838225,0.5235489071159932,0.0616266582411716,0.0108986191269975,0.0457525283943397,0.3488583771777264,0.3655788432533712,0.0859107549575813,1.0,0.5165065205838099,0.3575186854536018,0.1701375631315769,0.95131146607524,0.0292913344308713,0.5321992473106509,0.0340618882563172,0.0732679372434588,0.8558181802805539,0.098177909391012,0.0291595334007409,0.2590228543765338,0.1359746185059049,0.0719538929542194,0.0348232585756942,0.4879714641377904,0.0,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=C12,2,2.272395153,2000.000001202639
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3957,0.440541031706479,0.9354150726724751,0.0109622122369801,0.0273572991321892,0.295765875021368,0.0328512176329117,0.6409695861685436,0.0305244111266983,0.3524658694710766,0.5145792845216859,0.0097520248188984,1.0,0.5974639796606945,0.3673270289446085,0.1435870307167236,0.4907934381483337,0.00873915549145,0.4813176636053241,0.0099459420628221,0.1219524958003694,0.8539352856097142,0.0,0.0254236194072393,,,0.0,0.1399254410565897,0.488260885672006,0.0,CO[Si](C)(OC)OC,3,1.134207013,10001.00000270978
3958,0.5815812936144991,0.9378703364950584,0.0291494289277301,0.020892258667915,0.4722114581891944,0.0345652543005936,0.1429084748251341,0.0178258815555805,0.3472681639922678,0.4684134609617233,0.0593473827683866,0.8709448012987928,0.706373698695906,0.3571986238322688,0.1841991522380839,0.8270248157032712,0.0114799567110164,0.448736387454808,0.0414970995492178,0.0529704682847307,0.9952013709170264,0.01366484520812,0.051346034059531,0.0915309634548875,0.0290743092878209,0.0052359735152472,0.174834642733175,0.4852863202216968,0.119028141040289,CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-],2,2.722270814,630.000000338547
3959,0.4426135849504269,0.7082500353718019,0.0208238484530572,0.2979800453513582,0.5903531219311484,0.0471633897729119,0.0080521875898331,0.0254887345313112,0.348870435445223,0.396591398975502,0.3237078424847454,1.0,0.4320271324513844,0.3608992573137986,0.1056064110178423,0.9679072389772776,0.0,0.4122961957706571,0.0188933388408972,0.0561790697707233,0.8568372930789463,0.0,0.0248995743507878,0.1023807929847172,0.0029014175528941,0.0,0.0348581457508483,0.4878631539992633,0.0,CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC,3,1.978571846,6251.000003509401
3960,0.5735999072980904,0.7123478459587936,0.004762564579663,0.3089246144898759,0.4349248104886514,0.0,0.0111954368369737,0.006678571760182,0.3548186217171152,0.3034090412121127,0.0292568759261472,1.0,0.4482074138698763,0.3572095951170661,0.186933238749107,0.9499024134525615,0.0,0.5905794597439833,0.0043210430847147,0.0535126528546587,0.5861642176690489,0.0188507852378826,0.0067515888649297,0.1368855119733855,0.0088235038151023,0.0130272794573251,0.0174595409446159,0.5356919003308384,0.074756543330471,Cc1ccc(NCCCc2ccccc2)cc1,2,2.148708671,1599.9999992317155
3961,0.4421567757108784,0.9376467151824632,0.0140659949721886,0.0296962872939754,0.3525818555516699,0.0336788742236962,0.1358045524972018,0.0191407645317836,0.350413882739762,0.4228231952621374,0.0589715070170204,0.871708900967036,0.5666083922665232,0.3622396627100099,0.113800301611239,0.8679142182193899,0.0075394442534882,0.527448083547535,0.0162856270541118,0.0291569930313105,0.8546577164854129,0.0,0.025562845006519,,0.0036267719411177,0.0,0.1650819273796138,0.4881262318312946,0.0,CC(C)OP(C)(=O)OC(C)C,2,2.338736177,825.9999990535299
3962,0.5741626037007437,0.7481825277911077,0.0267582493715235,0.2288677415878721,0.4625686005913515,0.0235816948864559,0.2091795479731475,0.0446384738265778,0.3490996730613641,0.3921103038468083,0.0205244918101572,1.0,0.6338094882848209,0.3572270140804723,0.1729165296565488,0.9495972667905664,0.0,0.3765833349780251,0.0242775812216016,0.1282503160122854,0.8556618991733839,0.0160413042753415,0.0375289870102296,0.1083099655295674,0.0737783374074686,0.0045344860777466,0.5908965432225441,0.4880091090085152,0.1833036766101496,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,2,2.8004812310000005,545.0000004231488
3963,0.4414351617703811,0.706956489905376,0.0104119242265286,0.3349526499366608,0.238286411496581,0.0235816948864559,0.0053959252642012,0.0197747573321566,0.3473440797742158,0.3330787428589312,0.0103079165089854,1.0,0.5372881108321136,0.36231565463257,0.1227423945211071,0.974201536173881,0.0,0.4967377851877496,0.0094466694204486,0.0311036371654511,0.8556527991716508,0.0,0.0116200809814441,0.0129087470659252,,0.0,0.0348073404303526,0.4880081150387403,0.0,COCC(C)=O,3,1.011,8590.24370207281
3964,0.4408152452574676,0.705186122956686,0.00730814149132,0.2990805885549279,0.333360858629716,0.023439002723562,0.0087280468112141,0.0207954452883005,0.3524253448238725,0.3284546159584242,0.0385383564146769,1.0,0.4827784193909291,0.3592574145203041,0.1098317937321032,0.9598492755150924,0.0,0.5086082548525859,0.0066306280418814,0.0622072743309023,0.8539664459278058,0.0,0.0123837962888755,0.0233287394257254,,0.0,0.0347880552425857,0.4881818375186818,0.0,CCCC=CC(OC)OC,2,1.928558501,1700.0000018446738
3965,0.5815836552812599,0.7624355253043795,0.0427957798056176,0.266675685880921,0.506189063402794,0.0593441834973329,0.0111931390770215,0.0372562726091923,0.3472052054225961,0.4335558567090247,0.0292568759261472,1.0,0.6459135383322876,0.3571075185680063,0.2213141593002026,0.9494115627489418,0.0284849570395395,0.4061004706026698,0.0388283256407032,0.1266774300738429,0.9952019808969608,0.0233419171272157,0.0487594930139259,0.1302333100711049,0.2378485177258093,0.0101017490821426,0.0349654095368794,0.4852840357647626,0.1007929967214815,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],2,2.530050503,1021.9999996650837
3966,0.5735992122099478,0.741288619990427,0.0127714325303351,0.1184328890380079,0.4975719242228914,0.0126340903972739,0.1356455029023172,0.0237637640709535,0.3544256667705884,0.3164530706142996,0.0733517391473968,1.0,0.5247197413724349,0.3570494957314474,0.1858235052890908,0.849328771251492,0.0060587090966886,0.5946537824796801,0.0206749160395826,0.0730154740651198,0.7113088173186936,0.032847577249212,0.0192716234456874,0.2316297201710379,0.0634643545436926,0.0506936617928245,0.1745016998421479,0.4883121182458855,0.0518886522509817,CC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCS2,2,2.778,569.3982680304392
3967,0.573701830543347,0.9363612254606328,0.0268374275025238,0.2580424815485068,0.4384879166869181,0.0479352866455109,0.0109917653110063,0.0241706574533178,0.3490090783108991,0.4642945432026504,0.0377962608220861,1.0,0.6134713184490088,0.3572179710622026,0.1933146169834907,0.949837838129903,0.0176662937465381,0.3914986599745726,0.0243494190118711,0.0551706017672559,0.8566430467366059,0.0632242304934746,0.0312103816729246,0.0795644260808216,0.0701041921780055,0.0278380559726454,0.0348435035397127,0.4879305470570253,0.0680647906085389,CNC(=O)Oc1cccc2c1OC(C)(C)C2O,0,4.119942869,17.99999998241425
3968,0.5740556788000795,0.7572754276099202,0.0184524634296007,0.2921876193045162,0.472808969565746,0.0354438884111308,0.0660246135147729,0.0313071384548834,0.3488551945549837,0.4208067689362335,0.0496900265284907,1.0,0.6023498208513004,0.3570219389490712,0.1821410429399158,0.9489926698977992,0.0059250464290919,0.4117276840949113,0.0167417970223235,0.0,0.856578759687877,0.011912857576339,0.0310748479808157,0.1835466615233661,0.0616756505584493,0.0052359735152472,0.2040017856286158,0.4879127654520041,0.0661199896770036,CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC,2,2.13216081,2300.000002200452
3969,0.6023986442539597,0.7107706663046719,0.0097864169916269,0.3428144468066023,0.3553067001095742,0.0,0.0106833850472959,0.006678571760182,0.3417850962699142,0.3171935261089887,9.134120781371808e-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=Nc1ccccc1,2,2.3198285380000003,700.0000004131471
3970,0.5752081125386967,0.9423304028285432,0.0381796947683049,0.0312132938975068,0.4846838536105325,0.0445509096199252,0.1359437865089614,0.0430119763338551,0.3467735141709508,0.431837021405521,0.0162303127096417,1.0,0.7740593237004789,0.3586796645514449,0.2875929126169224,0.8449066135683144,0.0275497656649389,0.5341013131696084,0.0477936818663457,0.0579415382563476,0.8559446070054885,0.049016781266059,0.0580671883414491,0.1104520536266862,0.0962106536458378,0.0523253662106444,0.1745521050872535,0.487922112692624,0.1752945156359556,CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,1,3.630494817,79.00000001951578
3971,0.442252079956944,0.7069823357375806,0.0147667214315406,0.3834167330676617,0.204328640270571,0.0244962839219488,0.0082315721639257,0.0112589689847476,0.3416182798700747,0.415486599294837,9.134120781371808e-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,2,2.061832321,624.9999994278362
3972,0.5886732688230418,0.746418013085349,0.0178705041667491,0.3176305381779288,0.4681831463677411,0.0235816948864559,0.0107010786103126,0.0433507463724176,0.3491770464362703,0.3957930552808502,0.0103079165089854,1.0,0.6098498837153592,0.3574514221817137,0.2078856590934928,0.951092926983788,0.0,0.4778458185271348,0.0162137892638422,0.084386735490483,0.8556685287266876,0.0474544863416045,0.034143730077424,0.1413165905768877,0.0479013483916122,0.0304409537425684,0.0348068849451987,0.488009930260122,0.2027295473621471,CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCOCC1,2,2.277,1433.777657116419
3973,0.5818496039438459,0.7583904108992223,0.0341574457134939,0.2963221145843454,0.3879518103183085,0.0243615874488421,0.0660271935665736,0.0100163783928855,0.3468490129150388,0.5424596298020548,9.134120781371808e-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-],1,2.829417425,300.00000010802756
3974,0.5740558848338957,0.7399376603155265,0.0332191848611413,0.277318221157327,0.597614295864744,0.0599401723330797,0.007985261811634,0.047111986625405,0.3472107684898941,0.4241387543304837,0.3132065963085677,1.0,0.4751907678898694,0.3609189968084531,0.1162119495736624,0.9680037290696064,0.0179807996880449,0.414434493742152,0.0301395449075986,0.0842686046560849,0.8566832092573831,0.0312858480778306,0.0373223427235736,0.2337940825651073,0.0534730385728846,0.0228461114111884,0.0348634987425884,0.4878636074614404,0.0323989505529916,CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1,2,2.482845725,2000.0000000460495
3975,0.5911794680635143,0.7115257764007097,0.0129337476988855,0.3289104409296588,0.3558880310832987,0.0,0.010896876042068,0.0122503963316724,0.3418146923887006,0.2958083234686695,0.0097486974477096,1.0,0.6127182829892746,0.3572735739041911,0.1944424727586091,0.9501846500376404,0.0,0.562696270100389,0.0117347030405344,0.0308318529378149,0.8586001598606191,0.0063445084526332,0.0186246449762071,0.0511884289605477,,0.0069812980203296,0.0349000421660678,0.4858769973850829,0.2219189351164386,CN(Cc1ccccc1)N=O,0,3.921342487,17.99999998778518
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4010,0.9965241952611376,0.936186588989046,0.0362952552504998,0.2749108290318636,0.5325250185061865,0.0814369331693768,0.0117995776606161,0.0409873150526163,0.3490898464011125,0.4702825811631518,0.0182119381489909,1.0,0.7065416488644248,0.3565295874985001,0.2490326656359888,0.9467027713883754,0.0367522539557475,0.4182300114389965,0.0329304430595714,0.0755540412606451,0.9966192484629022,0.0319968145786884,0.0545968494891063,0.2900460426342087,0.1240847501144299,0.0153377225973899,0.0608763775662443,0.413188021973346,0.089627187114781,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,2,2.88055717,534.9999995454425
4011,0.5744912500063879,0.7463813698998183,0.0195609572636037,0.1177113702723109,0.4923589991145048,0.0237243870493498,0.1356453652007621,0.0286240380626496,0.3489077199764931,0.4014026243174364,0.0832575756670211,1.0,0.6597103342324082,0.3572430372958723,0.2121792719840678,0.8493664333866485,0.0,0.5505773080832235,0.0268350065551983,0.048404386646586,0.8558451629546623,0.0555077670565701,0.0385001534616472,0.1936020025693014,0.0974073194358275,0.076110115983356,0.2040017895836013,0.4879713280806079,0.1150153502469646,C[C@H]1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,3,1.848665655,5000.00000402236
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4020,0.5740967577895615,0.9398551676086652,0.0263188107444723,0.0316617983062493,0.4628823524886478,0.0326887160952503,0.1359314149121753,0.0450349043851203,0.3456596273654232,0.4044308307217322,0.039656327758634,1.0,0.6338094882848209,0.3572158944684229,0.1695541501782075,0.8461275200013941,0.0099489743934044,0.5290188102004847,0.0268888848979005,0.0492196822288101,0.8557212241034953,0.0094099417609976,0.0376312711472722,0.1260966413029814,0.0391923478606474,0.0060459814369954,0.1745508674913298,0.4879330766669075,0.1273919831103767,CCN(CC)C(C)C(=O)c1ccc(NS(C)(=O)=O)cc1,2,2.104297372,2347.000001781551
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4022,0.574864119715613,0.9378804273740432,0.0233140006730141,0.0242834927626877,0.35298347754639,0.0351207343328839,0.1391547867442052,0.024697681564945,0.3513577079349853,0.451882014114356,0.0197823962175663,0.862817816051387,0.7566257206473349,0.3623348003913633,0.1671121155233163,0.8417353674403866,0.0066715834648809,0.545124588044239,0.0337637614266984,0.0591931720508128,0.8541545093664122,0.0,0.0374522793386839,0.0129087470659252,,0.0,0.1745780037093532,0.4881193931950074,0.1104605070509539,CC/C(O)=N/P(=O)(OC)SC,2,2.294898101,1000.0000006842098
4023,0.5736153408149478,0.7504764821941495,0.0182782715414002,0.3314646728818313,0.3620439320990506,0.0237243870493498,0.0111407864692768,0.0120055346543455,0.3489242325067528,0.397321145846794,9.134120781371808e-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)c2ccccc21,2,1.5144010769999998,4501.000002736757
4024,0.5747976997444042,0.7078248193289653,0.0142876937389892,0.270074834323201,0.273497521298272,0.0,0.1358644098712961,0.01871322170526,0.3491642206433703,0.3110115405589899,9.134120781371808e-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=C1NCNCN1,0,4.406084543,4.600000002089388
4025,0.5742174391999371,0.9359773178856782,0.0643361903442269,0.0229815216852913,0.4589871775452383,0.0876667359083184,0.1358702649926191,0.0883429544216011,0.3490652608622304,,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,1,3.137511707,245.00000020004433
4026,0.574043664796861,0.7051142181532944,0.0012826857222035,0.3315774000651178,0.2933363230902311,0.0,0.0114784392485788,0.0248638098914518,0.32525346490288,0.2884582987567741,0.0205244918101572,1.0,0.4542859076838868,0.3565863544886501,0.1173796389736147,0.946830085053168,0.0,0.5357520741077009,0.001163772202367,0.0,0.7118620056841225,0.0,0.0068953867361386,,,0.0,0.0175023618759631,0.5355850346225115,0.1622410644694162,C#CCN(CC)CC,2,1.955,1233.269293593958
4027,0.4411243034009158,0.5187244180637506,0.0335873631702923,0.2984155237230186,0.562443599525636,0.0946705999297411,0.0073089465024895,0.1054066596785663,0.3524254231372971,0.3089800286737262,0.124001673011956,1.0,0.4881916862144563,0.3609498251565355,0.1063932463400508,0.9681581500548276,0.0,0.4938765917218151,0.0304735906323521,0.0289035036829259,0.8542022336735376,0.0,0.0520498443187244,,,0.0,0.0348191031327536,0.4881878074941462,0.0,CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,2,2.303332324,2600.0000023744374
4028,0.5959645859343239,0.7578691309472043,0.0319008689799877,0.2916174551616358,0.4572255475870276,0.0,0.0660856735131469,0.0149877504587259,0.3490405381979767,0.3980705050920801,0.0294397524574623,1.0,0.6729953807672975,0.3571842166625354,0.2485336447833162,0.9495013464225972,0.0,0.4914614022839268,0.0289434456996102,0.024338748829441,0.7352874732234695,0.030824405676918,0.0441866232779767,0.0863062414128164,0.1163829007314861,0.0076694341023355,0.2040106053724467,0.5275951030480719,0.3215546652417971,CC(C)n1nc(-c2cccc(Cl)c2Cl)c(N)nc1=N,1,3.114638659,228.9999997857053
4029,0.5751784259442358,0.7724848333221298,0.0122528157722836,0.3097973836838471,0.4518639587182208,0.0,0.0123630497116491,0.0046793881286322,0.3526661206279571,0.3609874038435024,0.0389142321660431,1.0,0.4877382663668489,0.3560833284650767,0.2001225295658383,0.9443707941751416,0.0,0.4439433261745957,0.0111168980442161,0.1489079490387651,0.7172660586600924,0.0631273139476403,0.0134758836682636,0.2321004250865829,0.0768312661215753,0.0296333374096212,0.0176123194438293,0.5353121835705117,0.1409213818306486,CCCCn1c2ccccc2c2cc(N)ccc21,2,2.401294865,946.0000010622557
4030,0.4422691558525082,0.7281518854979253,0.0104119242265286,0.3424623253782614,0.2934762985034055,0.0235816948864559,0.0091118056399979,0.0127756549743119,0.3470566749986617,0.4117457654766409,0.0205244918101572,1.0,0.5267123638910837,0.358862956799073,0.1428510199222161,0.957842956998542,0.0,0.4137477606140494,0.0094466694204486,0.0243809785274503,0.8565229793448782,0.0,0.0119940886407757,0.0105399478433887,0.0145070877644708,0.0,0.0348392523806067,0.4879544233972398,0.0,C=C(C)C(=O)OCC,3,1.05740966,10001.000008782874
4031,0.4415105145055602,0.9378573970834266,0.0104119242265286,0.0188627921442853,0.3684224545603349,0.02248664393561,0.1406009655369728,0.0188807106907614,0.3514591985666686,0.4018959382701128,0.0394734512273189,0.8902258770381872,0.6415399950120003,0.3625060705229039,0.1516473392798005,0.8362006166057446,0.0057297577666076,0.5330687437215362,0.0311452739713726,0.0814383113137271,0.8541503131796984,0.0,0.0323803803864176,,,0.0,0.1746640980159231,0.4881447556055112,0.0,CCCSP(=O)(OC)SCCC,0,4.526033141,6.799999998895634
4032,0.5742310832562223,0.9415916861398445,0.0283140996456778,0.0254739123903923,0.5099900208062537,0.0416530451411508,0.1393131967525909,0.0540219971109975,0.3463115772892073,0.4107673161786301,0.0234540235641646,1.0,0.6909832700610522,0.3574733683793442,0.2378747848951198,0.8327743258111949,0.0176070116287277,0.5335375342900004,0.0498841615631902,0.0767662601210404,0.8553295053404526,0.0089724899003046,0.0578713962014361,0.1137171572261412,0.0086357123918685,0.0139625960406593,0.1754101174570999,0.4878888635964815,0.0484507131710108,CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1,2,2.59174532,1104.9999987785584
4033,0.5740540566121977,0.7272558295391693,0.0080405392030721,0.3097481824785777,0.3008355596526705,0.0118621935246749,0.0074364907929056,0.0176032968242295,0.34183985779895,0.3354441070438204,0.0190403006249754,1.0,0.5833268073661662,0.3603692671821915,0.1620913307778863,0.9654658190071382,0.0,0.5093645249560628,0.0072951276018749,0.0567212543406513,0.8556504703204818,0.0146520146520146,0.0128514858471754,0.0307023477131375,,0.0169593568709886,0.0348051151470243,0.4880208802551323,0.1657767520051825,C=CN1CCCC1=O,2,1.949671437,1248.0000010319027
4034,0.4428000512014074,0.9384076936766724,0.0264296601278726,0.0312671829034469,0.5528494770949429,0.0467002825827683,0.135745782433907,0.016126336895019,0.3492832227109617,0.5313360101069143,0.1738749065189028,0.7993597818159592,0.4908323604692213,0.3588628644200044,0.1271652757077526,0.8696068155172995,0.007764696462892,0.5764364495029848,0.0275030980047053,0.0,0.8542063757674115,0.0842890570028424,0.0304394289670734,0.3373073747826668,0.101536975385607,0.0856766592711296,0.165084635395323,0.4881064087453518,0.0,CC(C)CCCC(C)C1CCC2C3CCC4CC(OP(=O)(O)O)CCC4(C)C3CCC12C,3,1.6708569619999998,9999.999988844093
4035,0.4405393065136906,0.7051010685137383,0.0109622122369801,0.0512356529371118,0.2688426195880703,0.0328512176329117,0.6409462057006907,0.0312551438838025,0.3524658694710766,0.5758661766686125,9.134120781371808e-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,3,1.277295325,6452.999995662557
4036,0.5763795615705953,0.9391396139277206,0.0842811615431817,0.0304036872307892,0.5416009982739222,0.1279310617224827,0.1358127338189888,0.0943249998326589,0.3489344193541789,0.5495994019363378,0.0363019469481683,0.5407170350222583,0.7392161622716535,0.3601554430195491,0.1750247967134776,0.8693246520699985,0.052092698370262,0.50405467464374,0.08351502307789,0.0271096853185327,0.8559297119892326,0.0514628331553362,0.1085711177580556,0.0819570858674868,0.086051131112037,0.0238549685437267,0.1650984336691706,0.4879538925929303,0.1629205761983383,C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,3,1.4224110769999998,18500.99999644468
4037,0.5752271781395806,0.7522143958544621,0.0041014271858112,0.3071677817370386,0.5619774268553925,0.0112994889368166,0.0116434505721003,0.0265265607887901,0.3527227240301246,0.4135286900716171,0.0578631915832049,1.0,0.4709457036709047,0.3570178543979553,0.1929649320240836,0.9489778460338528,0.0,0.4729078139990384,0.0037211975359637,0.2705287332637806,0.7130249264506938,0.0522299782642301,0.0220327509028517,0.3630600486069656,0.0395860441564838,0.0416625422601211,0.0176140858581112,0.5353042080351106,0.1219781247429108,CC[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)cccc1/C=C/c1ccc(N2CCCC2)cc1,2,2.051779384,4000.000000686491
4038,0.4407979830301518,0.7403183294424392,0.0109622122369801,0.2699872502799433,0.425868486508018,0.035158504085343,0.1358647053663623,0.0187138612603096,0.3491435283890157,0.4552231871006482,0.0103079165089854,1.0,0.6097414371532167,0.3570607398707809,0.2407236401982015,0.8452626064376149,0.0,0.3908804146103278,0.0214723155115748,0.0,0.8542485957632128,0.0272792281255062,0.025710935618,0.1419661078890307,0.0305022958324329,0.0126407582727362,0.174512157428002,0.4881489559224076,0.0,CCOC(=S)/C=C/c1ccc2c(c1)OCO2,2,2.4,940.6953954442698
4039,0.5956308808929494,0.9378604746932132,0.0242720560581167,0.0244086207145909,0.453687667083391,0.0336788742236962,0.1391457806649544,0.0290356178455488,0.3515791224274084,0.4590902581815632,0.0635967553368773,0.8602956379017571,0.7586668066710506,0.3622739266513576,0.1980575630480278,0.8419328027259249,0.0067472271147498,0.5415476001619185,0.0538639751441245,0.0229672035916127,0.8545992679505424,0.0145902112202397,0.0597253380675439,0.0239480232511091,0.017271424783737,0.0257489022073329,0.1745803572852396,0.4881258673703319,0.1335621144570261,CCOP(=O)(OCC)SCc1nnc(SC(C)C)s1,1,3.562,93.88465920283599
4040,0.4423922147254246,0.9349725128392504,0.0156139274332429,0.240414097170432,0.3856317255324099,0.0345101948086376,0.0665453048503048,0.0166094728161796,0.349111211129646,0.4610283289854361,0.0056875572180734,1.0,0.7422968854257198,0.3591482344332872,0.339603110035188,0.9592972178627756,0.0096894629596667,0.3820470123582055,0.0141664122411594,0.0,0.8566122777706755,0.0125062767852494,0.0357163528484454,0.0483658260921262,0.0145070877644708,0.0042751544730274,0.2040281805676193,0.4879068307560672,0.0,O=C(OCC(Cl)(Cl)Cl)c1ccco1,2,2.608299557,599.9999995035681
4041,0.5959620676147332,0.9361321757466984,0.0201666699657554,0.2562407748710669,0.4743098162961694,0.0126340903972739,0.066069327453104,0.0263202709174498,0.352969439555899,0.3551744882978127,0.0397479994135888,1.0,0.662215860498423,0.3570602271741724,0.2293570866108837,0.9489091259056812,0.0060587090966886,0.5150585649089015,0.0182970851816597,0.0439456013476431,0.734163000099829,0.025602933929826,0.038183224963129,0.143327504159581,0.0562755487149115,0.0084805876313649,0.2040105790341423,0.4883120683836768,0.1848398929999709,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,1,2.837741561,473.999999633272
4042,0.9962750585360884,0.7702251806972704,0.008008867950672,0.3107027599950453,0.388295987986193,0.0669458528778957,0.0109439144997894,0.0052246875684245,0.3526115619105937,0.4612029437485872,0.0098403691026644,1.0,0.6815547856828108,0.3572323717791261,0.310292768771331,0.949945026911558,0.0409505456416084,0.6427240810917625,0.0072663924857671,0.0,0.9958560996513408,0.0185823582619016,0.0347870152096405,0.0338304877830428,0.1323839235092896,0.0034008645583099,0.0608652735674035,0.4132047556902992,0.0,OCc1c(F)c(F)c(F)c(F)c1F,2,2.342620043,899.9999990743906
4043,0.4423146583480297,0.7518128217477253,0.0215245749124091,0.2980218365491589,0.4474886178132768,0.0363584774466237,0.0660273785626194,0.0171051647851753,0.3472848579565709,0.4272051097584584,9.134120781371808e-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)c1ccccc1,2,1.847899324,3700.000001540832
4044,0.4423143769414623,0.7468797484034669,0.0215245749124091,0.1188476742649532,0.4766532210172817,0.0363584774466237,0.1356457794655663,0.0171051647851753,0.3472591989766758,0.40393026423772,0.0429622020426021,1.0,0.578736531527871,0.3569951692249685,0.2656867551846516,0.8492494585398062,0.0117990747112911,0.5291881179843475,0.0286165837538837,0.0952613857512374,0.8558259616673527,0.0241425808718403,0.0241553046500884,0.2613294470934723,0.1395230190672163,0.0112819549522427,0.1745016999281796,0.4879126511361688,0.0,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,1,2.846356035,425.00000021957527
4045,0.5751948165712217,0.9377889032788508,0.0240582751044161,0.2522815896250842,0.5644081805123032,0.0360730931208359,0.0111407450390286,0.0882004472907041,0.3545016776455163,0.4429645628349162,0.1126666595882326,1.0,0.5392207060532684,0.3571305523572899,0.1430191990545987,0.9494768992048522,0.0,0.4600696397515248,0.0218279125734092,0.193928932078654,0.8540125640129212,0.1120536025786027,0.047512934593574,0.1655330872862684,0.0531290427330158,0.0868476723774581,0.0347841824566631,0.4881583862292101,0.151835734642713,CN1CCC2(C)c3cc(O/C(O)=N/CCCCCCCCCCN4CCOCC4)ccc3N(C)C12,0,4.085202247,40.000000022052454
4046,0.5747148748627329,0.7439206618005125,0.021120766444308,0.2837805188437816,0.4771639993573942,0.0252681807945478,0.0115623727775182,0.0154250290473288,0.3544952102289385,0.3463341801667004,0.0088237253238037,1.0,0.5461543164739002,0.3569347808815106,0.2504612965314706,0.9485044148744476,0.0,0.5305924782328579,0.0191627305544081,0.0271096853185327,0.7152058125038812,0.0282916287147677,0.0184936550525091,0.3026186665929463,0.0770862049367514,0.0174996530675205,0.0347446833399961,0.4882607461240764,0.0607253430156702,Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1,3,1.676721799,5837.999999626811
4047,0.576498996872812,0.755194428694832,0.0283180585522278,0.3281480456284175,0.439881471725013,0.0,0.0103060916173605,0.0202154927284824,0.3491101463624673,0.444786599092288,9.134120781371808e-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]c2ncccc12,2,2.350680159,999.9999998420171
4048,0.4423049367642053,0.7092861598929311,0.0104119242265286,0.2739638932542799,0.3558880310832987,0.0235816948864559,0.0076771071832234,0.013284044807376,0.3490404823484387,0.3903301204300253,0.0569382194592989,1.0,0.4885847442194082,0.3603569768173069,0.1268238219964547,0.9652260646209304,0.0,0.40549216837629,0.0094466694204486,0.0280895348853616,0.8565143568444696,0.0063445084526332,0.0118904961104283,0.072781755316891,0.0072535438822354,0.0222143542724669,0.0348405981959685,0.4879505210614199,0.0,COC(=O)CC1CCCCC1,2,1.738296565,2853.999997113879
4049,0.574893033240252,0.9363719936792484,0.045095904511174,0.2688113475285816,0.5640726963404069,0.0824645860211489,0.0660276790485484,0.0534319013853794,0.348888319674868,0.4440995831631049,0.0377962608220861,1.0,0.6582485914094823,0.3574603084398046,0.2465938080745325,0.9509035444981674,0.0293933707246569,0.3955714781680751,0.0409152134480343,0.1304115419479524,0.8572452133302614,0.0228668157037336,0.0635595519032173,0.2655295701449461,0.0779402652986587,0.0168613618240545,0.2040017922874129,0.4878629985803633,0.0715058872407689,CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c1cccnc1)COC(=O)c1cccnc1,2,2.095970052,3999.999998836412
4050,0.5815817021902803,0.7361540594963325,0.0446168768186226,0.2633039584582726,0.4629219802414244,0.0493111680436438,0.0662859944365511,0.0390104981568473,0.3472386127500423,0.422065148257438,0.0251498699312757,1.0,0.7710489135745812,0.3572238292096412,0.2494229452734344,0.9499642903864042,0.0341642498417098,0.5243723758666413,0.0404805948169034,0.0530777646239325,0.9952013538389626,0.0084593446035109,0.053263786646065,0.1347426296868709,0.0744656605843202,0.0060459814369954,0.2040149880004079,0.4852853144276262,0.1249838449778069,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,2,2.111,2502.5338964752336
4051,0.5736165996921117,0.9354363543022584,0.0434569171994694,0.2573487891274819,0.4974094873447371,0.0718023658577546,0.008451089086589,0.0408805508043682,0.3471578875281841,0.3926683430313322,0.0953852346661622,1.0,0.5887210068256985,0.3597704300525753,0.1671177458204489,0.9621944335328168,0.0234173061486722,0.4121989296007771,0.0394281711894541,0.138247540944283,0.8568176640344211,0.0343148414828655,0.0422034848884817,0.1715517104934064,0.115754087992646,0.0169229324283641,0.034859698584051,0.48789339207255,0.0515929322019556,CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0,6.3265765,0.15999999996921324
4052,0.4401942166882644,0.5121850546890868,0.0153170094419921,0.3036423756015881,0.3794758796189357,0.0360730931208359,0.0065289341927192,0.0386186782718051,0.3524254231376642,0.2922337588308158,0.0482058353433089,1.0,0.4836880229447246,0.3613932177851219,0.0980147177213608,0.9703155931424332,0.0,0.4944979086618513,0.0138970205276485,0.0289035036829259,0.853405021573136,0.0,0.0188083206878057,,,0.0,0.0347683912130447,0.488189057496961,0.0,CCCCCCOCCOCCO,2,1.899188748,2400.0000009559103
4053,0.577224235967851,0.715823562030695,0.0286149765434786,0.3331611261222382,0.3004116429590775,0.0238247070121791,0.0080428238984708,0.0104374813127004,0.3526836690481716,0.4058505767209815,0.0097486974477096,1.0,0.7179401516282651,0.3598278845490728,0.1905730330071548,0.9625891963527552,0.0,0.4539298641973495,0.025962177403423,0.0265388823119662,0.8572474692671607,0.0146520146520146,0.0246347282851103,0.039234106710961,0.0072535438822354,0.0066208603289636,0.034857107243356,0.486898826680589,0.2885065844106997,NCc1cc(O)no1,0,3.404088355,45.0000000438892
4054,0.573249365125142,0.9418487498262056,0.0705200023753439,0.0318277295925035,0.5389832944827253,0.0953569368972911,0.1359969789168605,0.034795464026172,0.3449565447487471,0.4781254517262845,0.0319790490725542,1.0,0.7426395841258804,0.3559455712867455,0.2829992988861547,0.8461033280902993,0.0455545761953084,0.4848264722840203,0.0730123381404787,0.0749832382540786,0.8559762218778368,0.0367571227445123,0.0797835898903269,0.2410937862414904,0.1212811172696238,0.0151149535924887,0.1745700885259459,0.4878236837959913,0.0373459446525685,Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1,3,1.6752820590000002,10001.000005322609
4055,0.44364203686247,0.958542712133453,0.0469486727765791,0.2356389184569482,0.5885340561732912,0.0839892751993465,0.0107113771007019,0.0656086537805043,0.3489818543403169,0.455678642345393,0.1778502676054641,1.0,0.5227063052821046,0.3579720522425331,0.1650237683809293,0.9535702402461432,0.036037748638625,0.4043871161920098,0.0425962177403422,0.0813317873977286,0.857810010933086,0.1267468956175577,0.0501617558447164,0.3625574253253228,0.1825746166160175,0.0879451026389722,0.0348956854118073,0.4877431155739569,0.0,COC1C(C)OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C1O,1,3.838518324,79.00000003194073
4056,0.5816046394958854,0.7166909392717449,0.033120212197391,0.1140414934795112,0.4699100246828886,0.012180793724421,0.1358801956721298,0.0613507172838711,0.3472816217544069,0.5110156464438752,0.0182375323608216,1.0,0.7015168217222544,0.3612559284087074,0.180584962336391,0.8450825965341918,0.0,0.5127174588114466,0.0492807241249258,0.1835047236102916,0.9952008063250588,0.0145902112202397,0.0576469414954276,0.074544123013351,0.0095048313534425,0.0243346058708828,0.1745175744069664,0.485288209305597,0.2954047198401709,C/N=C(\C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,2,2.302167444,1653.0000003139558
4057,0.5958580070306516,0.9378586138668742,0.021120766444308,0.0157236398724764,0.4338975474287482,0.0223844605761725,0.1437062131325195,0.0243238970784138,0.3490329425451219,0.4258847542012182,0.0087630526522408,0.8893452537011133,0.9483638923932984,0.3592150890630118,0.3002033433666896,0.8235012060834074,0.0056513233957859,0.4990512768123424,0.043300228084984,0.0887461566428685,0.8557074077458231,0.0181055276248427,0.0635380680111337,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.2040106170653648,0.4879999715001226,0.1546926047336272,COP(=S)(OC)SCn1nc(Cl)c(Cl)cc1=O,3,1.525226895,10001.000001121382
4058,0.4429307799585917,0.7107660701667279,0.0171697777073972,0.3781975462062317,0.2761059578687784,0.0354438884111308,0.0085855293677118,0.012131138249959,0.3488990447244003,0.4454885167155734,9.134120781371808e-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)O1,2,1.98629809,1011.9999990882911
4059,0.5747120587044054,0.7107149187268692,0.013111898493636,0.1140447796866206,0.2754659032859279,0.0126340903972739,0.1358731948259172,0.0102629168962169,0.3527271891000755,0.3323064064348718,0.0098403691026644,1.0,0.7602031143040302,0.3612969247973095,0.2448256971452762,0.8450837590742902,0.0,0.5616533647252417,0.0220398340547044,0.0484460195579639,0.7136427821333557,0.0089724899003046,0.0188060867766701,0.0307370380080616,,0.0140495912501776,0.1745125453678267,0.4883122645730409,0.1758442101324752,OCc1cncs1,2,1.6217997519999998,2750.9999999271513
4060,0.602402202749307,0.7280978746744173,0.0110691027138304,0.3543239268849795,0.435993027848801,0.0,0.0108987597477435,0.0143113477691795,0.3530621008867057,0.3328451913745031,9.134120781371808e-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)cc1,1,3.052,199.87181373209242
4061,0.5747159242892577,0.9398575790020828,0.0406936004275619,0.0333530807634193,0.5271513935222887,0.0660216005689103,0.1358613939524074,0.0242468179441646,0.345544959447743,0.550422505784633,0.0190403006249754,1.0,0.6555172172117203,0.3569365001112435,0.261840547309751,0.8474995549024197,0.016246944588127,0.4431997780257912,0.0399310357213411,0.0573993536864196,0.8567376037774266,0.0240001529812373,0.0494140627966212,0.3178095065107864,0.0889398123266313,0.0174996530675205,0.1745527726420296,0.4878198402382455,0.0455782550568738,CC(=O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,2,1.999374165,4000.000002181079
4062,0.442983726245798,0.7402532072258539,0.0331875136087412,0.3388923460078408,0.4878298932271178,0.0607120692056787,0.0114540161209824,0.0224553625521826,0.3489064467456337,0.4318586545378625,9.134120781371808e-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,2,2.312811826,1510.0000007374101
4063,0.4422707001501746,0.7443138891457056,0.0104119242265286,0.2536764882410252,0.419849767668236,0.0235816948864559,0.0098433954913058,0.0122672651412479,0.3490401550146117,0.3902693041438457,0.0572127676455688,1.0,0.4877013888392812,0.3591978502126664,0.1640727619075107,0.9595796641944138,0.0,0.4169082413246203,0.0094466694204486,0.0539789362881981,0.856547081368009,0.0930384024998426,0.0124688624218246,0.1926900396325526,0.1063581234407139,0.1074639434679243,0.0348392960629159,0.487954336239158,0.0,CCC(=O)OC1C=CC2C3CCC(C3)C12,3,1.439406386,7500.000000609654
4064,0.5734053093562921,0.7148673976223818,0.0206021496862566,0.3534412716817923,0.2987700250050758,0.0,0.0106919246727794,6.257541731269304e-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)c1,1,2.366549476,465.0000002242738
4065,0.5742333834625997,0.7250520068815974,0.0085908272135236,0.2992736368220961,0.2945034665647071,0.023439002723562,0.0004330927980471,0.0401227469037872,0.3524485235855276,0.3506828839194577,0.0095556982276585,1.0,0.5664002998023462,0.3668954108334987,0.0908999863934779,0.9975787761384062,0.0,0.5164722123700247,0.0077944002442484,0.0622072743309023,0.8539698399833819,0.0,0.0188373810401134,,,0.0,0.0347881010362961,0.4881818108935946,0.1545050659876863,COC(OC)N(C)C,3,1.2801955740000002,6250.999998963341
4066,0.3449004513976288,0.9361164662757308,0.0,0.0203970435902476,0.3398833024598953,0.0,0.6409998535083898,0.0061311122012259,0.3534155189683535,0.4052204390710098,0.0366912727594593,1.0,0.6545979702992473,0.3590315187961928,0.2913297734573755,0.4905699536242808,0.0059586816922515,0.6467685190643266,0.0,0.0,0.4559378266575014,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0148095695149779,0.2040575602115376,0.7886713678045603,0.0,Cl[Si](Cl)(Cl)C1CC=CCC1,2,1.881828076,2829.9999976621943
4067,0.5959974417299148,0.9412366272299536,0.0548664858766008,0.0315730895952682,0.5182823983982429,0.0679899123434873,0.1359127768813501,0.0490727898529842,0.3467259824659338,0.4800352051303248,0.0270061070720892,1.0,0.7431673560011955,0.3572646715677368,0.22413664223792,0.8463979030248093,0.0323671618908139,0.4097388227361648,0.0527900001795944,0.0308318529378149,0.856817219153244,0.0456241075873333,0.0771206342274387,0.1055104900372738,0.0636614842526355,0.0173201876966202,0.1745499619872209,0.487870395020237,0.1934823718350308,CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,3,1.725254796,7500.000000999467
4068,0.5752384466546443,0.7614376281506776,0.0215126981927591,0.1126174702521626,0.4680007693272737,0.0118621935246749,0.1358738563601995,0.0420680985641572,0.3488484587509382,0.4320537127635133,0.0097486974477096,1.0,0.7428059220162522,0.3574090771571053,0.2467400307213924,0.8449736614826909,0.0,0.4915377074101489,0.0296618236023059,0.1364996784949804,0.8558425629302215,0.0529507442796964,0.0459057067901868,0.1523362895339877,0.0546796674505108,0.0512312861848459,0.2040017885098793,0.4879703609872463,0.2011688468986566,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCNCC1,2,2.628171694,733.9999994629204
4069,0.5769664450650158,0.9376496522228204,0.0167263801737959,0.0202686985096144,0.4558812024446518,0.0223844605761725,0.1429422891106287,0.0067999479165594,0.3253601379220077,0.4139497492115984,9.134120781371808e-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)cc1,1,3.563715338,78.99999991869922
4070,0.9965240200522688,0.9361850849141274,0.0255864130327203,0.2743006921095532,0.526113705579948,0.079750447261285,0.0115034580299295,0.0254887345313112,0.3488883748921328,0.4656222079445457,0.058803691167408,1.0,0.661617863954944,0.3568891993394135,0.2082414318596714,0.9483061261128936,0.0293768278649803,0.4132636439278188,0.0232143819256119,0.0498463261947567,0.9966193929094256,0.0227752484884639,0.0481387807089511,0.1833639334544369,0.2378485177258093,0.0099729615734309,0.0608763718081509,0.4131880868189698,0.0448043737895518,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F,2,2.511084124,1225.0000003617
4071,0.5736090177591644,0.7399348258461418,0.0219323422870603,0.3269668450669932,0.4117288064739656,0.0354438884111308,0.0106941081029464,0.0190674388099969,0.347277463800531,0.3679327330649712,0.0197823962175663,1.0,0.6080663007311323,0.3574385449118313,0.2003992592949551,0.9509896905544796,0.0,0.3779991230474659,0.0198990679046712,0.0,0.8558427341716248,0.0103605389184842,0.0244337830435992,0.0946254179476032,0.0349164124699611,0.0060459814369954,0.0348179518545887,0.4879712936009059,0.0839630538495705,COc1ccccc1NC(=O)CC(C)=O,2,2.102667232,1635.9999997886284
4072,0.4422696567734001,0.7281527790931143,0.0104119242265286,0.2909589941730894,0.3145077729889899,0.0235816948864559,0.0660243466552036,0.0187196624934976,0.3470580765154052,0.4119922673178747,0.0103079165089854,1.0,0.6282454092083,0.3588629599733682,0.1872590306990855,0.9578430006310924,0.0,0.4157670240712369,0.0094466694204486,0.0243809785274503,0.8565230768002833,0.0,0.0177980434033267,0.0177260087169334,0.0145070877644708,0.0,0.2040017809559602,0.4879544114473056,0.0,C=C(C)C(=O)OCCCl,1,2.870956664,200.0000001186811
4073,0.4424961016157269,0.9585375661432368,0.0399453670896098,0.2374382584515762,0.5417737457847245,0.0725742627303536,0.010904691127183,0.046624697659551,0.3471735232922306,0.4007123900375207,0.096127330258753,1.0,0.5255141591653913,0.3575186831759025,0.1748604215900394,0.9513114564004628,0.0405912223861663,0.4192313568922144,0.0362421651909987,0.1035576056113457,0.8566609720434244,0.0981779093910121,0.035667954516629,0.2689035770265812,0.1435667978767651,0.0719538929542195,0.0348560312405885,0.4878975949812818,0.0,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,3,1.619629604,9999.999991510618
4074,0.5815759885374778,0.9378681533832166,0.0280409350937271,0.0212423473792338,0.4443021264951463,0.0457574845886798,0.1429066282863298,0.0183970731864513,0.3472764255184825,0.4693613862278792,0.0295314241124171,0.8694745945953732,0.7534041766086805,0.3574391950539595,0.2182347991408048,0.8269887246320525,0.0115556003608853,0.4479600195899373,0.0404913704854438,0.1358335291127908,0.9952013677486524,0.0094099417609976,0.0507031995031035,0.069748541356716,0.009937452469845,0.0060459814369954,0.1748346632640997,0.4852853571540206,0.0700255003307367,COP(=S)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C,0,4.765318296,5.00000000253146
4075,0.5815754873522583,0.9409843221575594,0.0305944298184841,0.0309092725403194,0.4005932326922155,0.0330073162949964,0.1359829965898109,0.019872765431404,0.3455512516550773,0.4314890738951691,0.0175316273635084,1.0,0.7372221126410158,0.357203397207731,0.2398042891602853,0.8447498680097288,0.0146511233549454,0.5190071026876238,0.0307681255724573,0.0782451016980705,0.9952011257507252,0.0124260028731327,0.0363189675426972,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745503862229927,0.4852861751397226,0.0898848663014647,Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],2,2.266204255,1166.0000007055587
4076,0.4422527462587486,0.7268201026163612,0.0147667214315406,0.2772944847889428,0.3350988542594258,0.0244962839219488,0.0072716528696663,0.0112589689847476,0.3473299046221029,0.3960460723621131,0.0584224106444807,1.0,0.4827784193909291,0.3607199107705414,0.1098317937321032,0.9669055999472091,0.0059250464290919,0.5805713998560162,0.013397747885275,0.0,0.8556552297987815,0.0,0.0112783142172308,0.0554854058182344,0.0145070877644708,0.0,0.0348385415204434,0.487953041966592,0.0,CCCC(CCC)C(=O)O,2,2.33293262,670.0000002294067
4077,0.442269768704713,0.7078288301909341,0.0104119242265286,0.3202481529263399,0.3937908404208474,0.0235816948864559,0.0089905633035252,0.0127756549743119,0.349120271392596,0.3958233413216137,0.0584224106444807,1.0,0.4758212299714663,0.3591651092646866,0.1341610678718666,0.959408076599634,0.0,0.411019959812418,0.0094466694204486,0.0,0.8565177360243068,0.0,0.0124123593102888,0.0392905770866964,,0.0,0.0348392778854696,0.4879543390204326,0.0,CC/C=C\CCOC(=O)C/C=C\CC,2,1.991868179,2000.0000016304327
4078,0.5740562490966823,0.7471570428131945,0.0184524634296007,0.2827234412922154,0.4601073420280072,0.0354438884111308,0.0660273703233594,0.0248547411026337,0.3488970666351574,0.4220152868475996,0.0374300409808614,1.0,0.6507014345053173,0.3574482863215049,0.2373352983762539,0.9509290991980412,0.0059970441622643,0.4126987071093364,0.0167417970223235,0.1008326703613887,0.8565808568132691,0.0502124772624567,0.0316520412996389,0.2032799638993781,0.0825194830327841,0.037889729086828,0.2040017858521411,0.4879127722846159,0.073791218179555,O=C1OCCC1N(C(=O)C1CC1)c1cccc(Cl)c1,1,3.206178929,174.00000002948806
4079,0.5765181759168614,0.767639105136212,0.025127179872919,0.3035559084788243,0.4742052814018536,0.0118621935246749,0.0095358560397279,0.0221368770507047,0.3489019642022061,0.4465243016882694,0.0584224106444807,1.0,0.5890126628252618,0.3584701881329983,0.1831373663442676,0.9563959903397542,0.0,0.4698172519698002,0.0227977227420484,0.0806509566098299,0.8558592513712283,0.0276419261339603,0.0327368501580507,0.1404619781702341,0.0668855020008918,0.0078247811925409,0.0348151407056812,0.4879704980342761,0.1870979511956402,CCCCCCNC(=O)c1cnc2cccc(C)n2c1=O,1,3.06049084,250.00000015419386
4080,0.4400664866853065,0.5067453982125402,0.019671806647004,0.3217923125981711,0.2654883583347613,0.0369876821563288,0.0036871296780329,0.0371019922822408,0.3524258177424204,0.2922249754810995,9.134120781371808e-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,3,1.025757906,10001.00001148872
4081,0.442270805296221,0.9349757707513616,0.0104119242265286,0.2704770182089092,0.31557975244882,0.0235816948864559,0.0082412968483819,0.0117588753081838,0.3417067780377024,0.4124111416431482,0.0390059038209979,1.0,0.511553798562162,0.3596651285754961,0.1359822208111756,0.9617378410456102,0.0055595223406923,0.4151877750618271,0.0094466694204486,0.0265811120099755,0.8566098838096875,0.0,0.0120214600918816,0.0129087470659252,,0.0,0.0348392837632875,0.4879544357278109,0.0,C=CC(=O)OC(C)(C)C,2,2.087843091,1047.0000001188043
4082,0.442499811123785,0.7552636704299248,0.0448504523050733,0.2708623502634836,0.526300338170312,0.0850656609647336,0.0083960867290826,0.0464490038432993,0.348885372702617,0.4996915078525217,0.1609644970336375,1.0,0.5190792032193684,0.3596357909252673,0.1364443043927913,0.9613033908487292,0.0419583350629821,0.4138423134452285,0.0406925162981986,0.0280895348853616,0.8566067562080897,0.0394919525275693,0.0424519431191938,0.1238959497493171,0.0936448175713002,0.0120561007459691,0.0348578520518198,0.4879015754121137,0.0,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(O)=C(O)C1=O,3,1.918595391,5000.000000878119
4083,0.4394212069939613,0.4913623220961189,0.008008867950672,0.2173148591051595,0.1572283478293697,0.0126340903972739,0.4200407541948299,0.0163792321975381,0.352017521867157,0.2494295394258398,9.134120781371808e-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,0,3.53647006,49.99999996565123
4084,0.5740448677333958,0.752367663188068,0.0085908272135236,0.2288417935824904,0.4876537549924283,0.023439002723562,0.2092162839517322,0.0382214061728041,0.3524254089244011,0.3597110516387873,0.0689135341319223,1.0,0.5731540952855803,0.3572603151011503,0.1678206336583489,0.9493918093829335,0.0,0.3818120837427617,0.0077944002442484,0.0725375296751014,0.8536659550940402,0.0166750357136659,0.0322442757238398,0.1501635168942279,0.0512502846513989,0.0045344860777466,0.5909052776053211,0.4881905734352219,0.0573042124712917,CCCCCOc1c(Br)cc(Br)cc1COCCN(CC)CC,1,3.110342434,349.9999996237006
4085,0.5772335452872064,0.936588931938491,0.0206061085928066,0.2583948314314568,0.3739227660228431,0.0111906166149052,0.0089059071119849,0.0052753691615886,0.3524658694710767,0.3737817619632332,0.0576803150518898,1.0,0.5577558479236626,0.3591380657614196,0.1356779874819998,0.9594266624847332,0.0,0.4642249831308276,0.0186957849176559,0.0502281502322774,0.85724862282997,0.0176865462444915,0.019034566642161,0.0387262411977756,0.0072535438822354,0.0061793812201004,0.0348558677489983,0.4869017091018591,0.1953739524426925,CCC(C)(CC)c1cc(N)on1,1,3.0675667680000003,143.99999986173924
4086,0.5815750612201926,0.7520851354130532,0.0250875908074189,0.2185820403297283,0.3731382734578425,0.0248148841216949,0.420076673524123,0.0102015890562109,0.3473216105936171,0.4373428540935345,9.134120781371808e-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)c1,1,3.3616189710000004,170.00000002807843
4087,0.5736088054063402,0.7251703118700958,0.0195292860112037,0.2135213061688124,0.3677130940564064,0.0244962839219488,0.4200407858370742,0.0219676058010792,0.347282366139627,0.4625457477559361,0.0263156341515459,1.0,0.6660254200971969,0.3562495489731564,0.2037883545651771,0.8654031044812499,0.006048062309157,0.486737221220402,0.0177187909699897,0.0716904536160196,0.855658489633513,0.0,0.0233458828134981,0.0541705357013682,0.0190096627068851,0.0,0.999956373216143,0.4879526483261988,0.1012365304039757,CC#CC(CNC(=O)O)C(C)I,2,2.407457345,1100.00000111323
4088,0.581584308509872,0.7397997900582114,0.0445416575941724,0.3400815623125299,0.4472302801875573,0.0458999870934593,0.0102663418410641,0.0110109565236155,0.3468505831590007,0.5104450799638891,9.134120781371808e-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)c1ccco1,2,2.2030000000000003,1555.2180152848548
4089,0.5815892714243132,0.7463046946892767,0.0406698469882618,0.2700824348101834,0.5043649655713986,0.047481989972658,0.1358645748745509,0.0235543160792823,0.347230193119484,0.4675261335562471,0.0098403691026644,1.0,0.7200288233516174,0.357274908702511,0.2541851783871735,0.8453295856706341,0.0109348699261143,0.3857109222296843,0.0484258544207179,0.0,0.9952018239104664,0.0182573660289723,0.0559208651551773,0.1615611181789152,0.0584817861856085,0.0122172715355769,0.17451216181863,0.4852850934623122,0.1504981655869368,COC(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-],2,2.013894867,3500.000003509697
4090,0.5911989091844772,0.7264562986775784,0.0299926760228824,0.3827256978667139,0.269368765127937,0.0118621935246749,0.0004554074111801,0.0183471597682775,0.3418016262197816,0.4122056084417063,9.134120781371808e-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,1,2.971785938,109.99999996938158
4091,0.4404144219997232,0.9356425927136254,0.0109622122369801,0.0270377612777499,0.4409301004990014,0.0328512176329117,0.6409655512666876,0.0289992416275061,0.3524254229978214,0.5147394635862247,0.1067231086824798,1.0,0.4998456674344401,0.3611751857590608,0.1142964679736487,0.4909025465489426,0.00873915549145,0.4864171270555265,0.0099459420628221,0.1131519618702685,0.853950158762928,0.0,0.0272974964877739,,,0.0,0.1399243104735875,0.4882797866118573,0.0,CCCCCCCC[Si](OCC)(OCC)OCC,3,1.4416407130000002,10001.00000984838
4092,0.5735996800653547,0.7107032480899145,0.0127714325303351,0.3217943181324313,0.3385720945021622,0.0126340903972739,0.0106777069019007,0.01851948205197,0.352709798421431,0.3015995839594185,9.134120781371808e-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,OCCNc1ccccc1,2,1.723159768,2595.000000228145
4093,0.1811916543861025,0.9374671321116632,0.0,0.207162267137609,0.3287248719181264,0.0,0.2092862826863132,0.0033312990013002,0.3544910431596807,0.2663269656344023,0.0427606091276517,1.0,0.5299655822266747,0.3608151081424102,0.2241578278977863,0.9675006646062372,0.0,0.7123159830781611,0.0,0.0,0.5720758749131735,0.0853981996299807,0.0115288816196441,0.0730229006955013,0.0072535438822354,0.211928659854727,0.5909067968486065,0.7915265480286113,0.0,BrC1(Br)C2CCC1CC2,1,3.0825545739999995,210.00000001679226
4094,0.1414021270718406,0.9364978554517442,0.0,0.0830710846855589,0.4734702420581383,0.0524636693061131,0.4200641373079952,6.257541731269304e-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)cc1,2,2.139305312,2853.9999975071073
4095,0.441398293239351,0.7372675492889845,0.0067578534808685,0.276395538971591,0.4025979723994648,0.0118621935246749,0.0109853015689304,0.0059087712177403,0.3491929797393414,0.3290033784697662,0.0474637397507181,1.0,0.4559417991963579,0.3572307465568449,0.180270973886816,0.949936388473152,0.0,0.5278463117292133,0.0061313553995079,0.0502281502322774,0.855643400119362,0.0103605389184842,0.0059328054309082,0.1519428484264471,0.0345428495674741,0.0291956522927966,0.0348050456196742,0.4880211751855352,0.0,O=C(c1ccccc1)C1CCCCC1,2,1.835290532,2751.000001369643
4096,0.9956564276598076,0.7676643732974725,0.025127179872919,0.3319189806473451,0.4841823765089722,0.0227245460207992,0.0107393598438191,0.0155208807078354,0.3489020469783482,0.4476088290614012,0.0103079165089854,1.0,0.6784983608809271,0.3574424895856918,0.2704472577188665,0.9510431502334676,0.0171555193205591,0.4698263933415764,0.0227977227420484,0.0769001705539093,0.9951927991521208,0.0401482029192097,0.0387265233199949,0.196414580523029,0.0911307957288727,0.0138707626295363,0.0608287818412176,0.4132595480364455,0.1795834427358649,Cc1cccc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n12,1,3.075238831,250.00000027969088
4097,0.5736999559576963,0.9378617010347604,0.0292404837783804,0.0307414292282323,0.3957274904688825,0.0567332980364574,0.1357304498112211,0.0275328171592428,0.3489949121500401,0.5696155966303553,0.0103079165089854,0.837519170017128,0.6964443641176132,0.3592252247400775,0.1616675572324332,0.869821549649853,0.007764696462892,0.4638435990058232,0.0300533395592751,0.1196202392786927,0.8557977653826461,0.0,0.0436791688995798,0.0258174941318504,0.0072535438822354,0.0,0.1650821884388758,0.4879583171107049,0.0821854485126891,CNC(=O)/C=C(\C)OP(=O)(OC)OC,0,4.4455360960000005,8.0000000036887
4098,0.4422694707484205,0.7272315519065721,0.0104119242265286,0.2765960666277351,0.3564702122510518,0.0235816948864559,0.0075479902740414,0.0127756549743119,0.3491613116999649,0.3924822817817876,0.0576803150518898,1.0,0.4885847442194082,0.3604563403880931,0.1268238219964547,0.9656551693613246,0.0,0.4101025405367315,0.0094466694204486,0.0,0.8565193048286149,0.0051802694592421,0.0122272866920608,0.0716843065406138,0.0145070877644708,0.0222143542724669,0.0348392654972687,0.487954381555008,0.0,CCOC(=O)C1CCCCC1,2,1.5958360619999998,3962.0000012490787
4099,0.5880137955418865,0.7438082351036656,0.0195609572636037,0.2807193234777944,0.4382521353279558,0.0237243870493498,0.0106898199040388,0.0120055346543455,0.3489148491304624,0.3989149725912523,0.038731355634728,1.0,0.5946710688228142,0.3574514796581559,0.1928493964167429,0.9510930569980188,0.0058740282821991,0.5475656082165692,0.0177475260860975,0.0,0.8558301968182369,0.0417437093272956,0.026006456772325,0.127702667616622,0.0479013483916122,0.021196698065425,0.0348149357199957,0.4879708996087278,0.1567975493680801,CCCCC1C(=O)NN(c2ccccc2)C1=O,2,2.122979378,1749.99999897682
4100,0.4401411494943263,0.936779894102393,0.0099210198143272,0.2538748335987411,0.3816271664723488,0.023439002723562,0.0080627958975998,0.0242358188146969,0.3547233623491627,0.3086619287750788,0.0842335645523485,1.0,0.4924846045054522,0.3600845144850422,0.1426021339562097,0.9639231985011026,0.0,0.5092920699540029,0.0090012751207772,0.0,0.8538424406930875,0.1114122955784901,0.0130257671414351,0.075946877224519,0.0456588129002588,0.1345434868131196,0.0347633239481945,0.4881935202290216,0.0,CC1OC1C1CCC2(C)OC2C1,3,1.475410539,5630.000001428704
4101,0.5752734270013653,0.7558455847008901,0.0306419366970842,0.3243827960983274,0.5376706487867909,0.0473060819358058,0.0114185519032611,0.0292101431045756,0.3488780743058151,0.4198608187032399,0.029998971518738,1.0,0.5822561727803754,0.3570231156977027,0.2233840648728738,0.9489284214545132,0.0059250464290919,0.4141691303288609,0.027801224834324,0.1049610870026325,0.8566593182205786,0.0464420985704664,0.0379726375128043,0.3079833322672513,0.1065443374800918,0.0299949874190335,0.0348497069501973,0.4879013497011628,0.0870739218490733,CCOC(=O)c1ccc(NC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1,2,2.351609515,1799.999999808424
4102,0.581591464015313,0.754583321058944,0.0452859320255745,0.2680524712865479,0.5658366718719102,0.0483965790081509,0.0111794779681504,0.0412664644199082,0.3472628424356755,0.4315428652975646,0.1321748380666701,1.0,0.5776956306677129,0.3571281186107219,0.1742198041511231,0.949511971298847,0.0225599106104475,0.4143630947995784,0.0410876241446812,0.1310776970388933,0.9952021211657152,0.0240001529812373,0.050198076987816,0.3552567745870234,0.1669872166533422,0.0255032628807027,0.0349626518358338,0.4852850053096897,0.1089251342251228,CCCCCCCCCOC(=O)C1=CN=CC(/C(O)=N/C2CCCC2)C1c1ccccc1[N+](=O)[O-],0,4.684494375,9.999999988879354
4103,0.4410041168446243,0.7051351207926374,0.0109622122369801,0.059932521977184,0.3345352372290951,0.0335766908642588,0.1355708710808155,0.020098969839341,0.3524258177424204,0.3521181110103097,0.0307410671113289,1.0,0.5802903161838924,0.3637467115187732,0.1160840066671958,0.8720962625939329,0.0085386108424209,0.5397484518852245,0.0148273199116395,0.0,0.8539640547048425,0.0,0.0264300240460369,,,0.0,0.1650565625302601,0.4882698347319951,0.0,CCOP(OCC)OCC,2,1.903082146,2076.9999989642333
4104,0.5736093344648723,0.7421507630407524,0.0231833567568637,0.1176512881866451,0.4767264402366065,0.0362157852837298,0.13564556585494,0.0245537634682931,0.3491160957194856,0.3879675207548083,0.0240687236851176,1.0,0.6360385614600632,0.3572354408412451,0.2478035018211319,0.8493033886461409,0.0060587090966886,0.3750834057705157,0.0301215854600312,0.0214165510182173,0.8556581220912606,0.0225902622139854,0.0317932683760528,0.2195545290509284,0.1154633965144631,0.012091962873991,0.1745016992708062,0.4880033282602035,0.0606121579401797,COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1,2,2.039605104,2751.0000031348436
4105,0.5752971101442264,0.7558878187252337,0.0390585720224074,0.3243444243445483,0.5534401250260688,0.0590255832975868,0.011368573150267,0.0434589154564424,0.3488670374542459,0.3879961658456867,0.0197823962175663,1.0,0.6077137219061003,0.3570231157280253,0.2138022362885944,0.9489284213013924,0.0058633814946676,0.3749192611812127,0.0354375819399795,0.1066190359152297,0.856073627942777,0.0497211737147353,0.0507879401812689,0.2902363836804295,0.1227687248066003,0.0291849794972852,0.0348332639504768,0.4879708655547963,0.116859718749472,COc1ccc(OC)c(NC(=O)CNC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)c1,2,2.485419124,1470.0000016078675
4106,0.5743379332386549,0.7425915346433855,0.0281517844771274,0.3115605568285951,0.5336463773976599,0.0471633897729119,0.0112101957850192,0.0577971414188343,0.348888321266676,0.3963658101087864,0.0190403006249754,1.0,0.6047669328221675,0.3571989136451006,0.205852084821547,0.949898828114304,0.0,0.3761808652103664,0.025541926330346,0.2167170283346997,0.8558838343528019,0.0467260642932366,0.0461429080981152,0.2939264981810484,0.0816089732458951,0.0281564427337063,0.0348219331326173,0.4879708774158097,0.1407127919209609,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,3,1.716630871,7594.000000312402
4107,0.5760812489248963,0.7408089969584419,0.0123517884360339,0.1202112096923694,0.5026145929281735,0.0,0.135542155408461,0.0358305658007794,0.3544765179975279,0.3274862713789161,0.0409576424125007,1.0,0.5550587106056545,0.3569962914970477,0.1913321007425115,0.8521854411313287,0.0,0.5197842334241916,0.0202941757511538,0.0616637058756298,0.7157821135710971,0.0323859843376568,0.0340159504782597,0.1458122708391479,0.0417504605456483,0.0104719470304945,0.1745026603887615,0.5352145214824773,0.2065353716252703,Cc1ccc(/N=C/N(C)SN(C)/C=N/c2ccc(C)cc2C)c(C)c1,1,3.073,299.67079202276165
4108,0.5740536603486819,0.7389439237834377,0.0080405392030721,0.1184838589620183,0.443220295186436,0.0118621935246749,0.1356451998748137,0.0230356644591085,0.3491100991222315,0.3623355371108298,0.0583617379729178,1.0,0.5418904067108896,0.3572763834439033,0.1618028289120894,0.8493840152979185,0.0,0.5086175649532552,0.0163826080709757,0.0802306425021921,0.8556499101548978,0.0063445084526332,0.0196014580313669,0.0935203278171818,0.0305022958324329,0.0069812980203296,0.1745016976757464,0.488020823031645,0.0740735747618751,CCN(C(=O)SCc1ccccc1)C(C)C(C)C,2,1.879868873,3499.999999857256
4109,0.5742348423651233,0.9363695122119352,0.0815732694629743,0.2524475868677863,0.6495676233592511,0.1791070561847697,0.0099260947738455,0.1525862434317367,0.3417127234766335,0.4142384820977922,0.2637411076327146,1.0,0.5582185433130952,0.3583305573300954,0.1490347976285881,0.9553352045380976,0.120526848182069,0.4120188085826658,0.0740108834252257,0.1715513115922594,0.8575545385952154,0.0345881284677442,0.1011058639745474,0.4153650953865718,0.4072769616057147,0.0117461874010321,0.0349323557453939,0.4878635085448232,0.0222400166029999,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,3,1.928,9607.562106871595
4110,0.5759678251041886,0.758290210867246,0.0328945545240404,0.057553927267174,0.4993783638186215,0.034702988797248,0.1356889954676163,0.0341539460875201,0.3524453604406947,0.4295059784087907,0.0366220963924277,1.0,0.6671922748067214,0.3573524009886223,0.2229359703704798,0.8488083149073945,0.0110929921398446,0.2715209643981042,0.0298450099674933,0.1512177138259158,0.9948847181384252,0.0565214539977605,0.0461824632725695,0.1456341008095945,0.1110440433359429,0.0239352418928244,0.1745082569967724,0.488171594833398,0.1608890525145226,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,2,2.193960235,2210.0000015287205
4111,0.5765321386211231,0.9412378733906416,0.0668738494427838,0.0315727598263915,0.542087576012804,0.0798521058681622,0.1359128095984556,0.0707729653678643,0.3417294861035961,0.4454625248029101,0.0073150520623366,1.0,0.7503837763569753,0.3572421669565427,0.2275371450270719,0.846397701185866,0.0266579396314162,0.3930074882042143,0.0636842010739749,0.0865446392749989,0.8561181297088812,0.0233630321466182,0.0891112937184861,0.1256413453890073,0.0999786677546741,0.0083775576243955,0.1745499639829578,0.4879140993530982,0.2432705758266547,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1,2,1.963075225,4926.000001952915
4112,0.5772536676880826,0.7638103204501908,0.0211643144163581,0.0574653933305117,0.5324515700268733,0.0,0.1355822387120669,0.0283317267725654,0.6253558354008234,0.3815194428614026,9.134120781371808e-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)n1cnc2ccccc21,2,2.120082406,2899.9999983044636
4113,0.5958700415769072,0.937860215053004,0.0330806231318909,0.0244092763221385,0.4341139400463366,0.0446073741458779,0.1391437574242053,0.0233071174122857,0.3490356640334383,0.5151197440280889,0.039412778555756,0.8527125772310759,0.7767716343186627,0.3635062827485898,0.1886495828041909,0.8419723416025321,0.012460612144548,0.4452633698062335,0.0426249528564501,0.0302896683678868,0.8581112093924661,0.0246523367723394,0.0592151097577515,0.0165295248542814,0.0072535438822354,0.0093982493947403,0.1745771094667123,0.4877446166916774,0.1540849140446391,CCOP(=O)(OCC)SCn1nc(C)oc1=O,0,5.45064626,0.9999999998174489
4114,0.4427574764530932,0.94006512111304,0.0135157069617371,0.0303507123648667,0.2768765414702917,0.0208265225705754,0.1359636436620346,0.0202029477604078,0.3469222279036927,0.3737291642857893,9.134120781371808e-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=CC1,2,1.666430511,2546.9999986292046
4115,0.5741370732675788,0.9379367086260996,0.0116946099487321,0.2526359384949914,0.4581271649820139,0.0235816948864559,0.0110380997598937,0.031406481140839,0.3490197825939612,0.390610047139939,0.0477382879369879,1.0,0.5236167422284076,0.3571977153501112,0.160527153515585,0.9497992152153212,0.0055595223406923,0.4187116679397883,0.0106104416228156,0.1393319100841391,0.856610216480725,0.0215006174984084,0.0194791510033349,0.1227667672432602,0.016606469981961,0.0169158592662294,0.0348393337468008,0.4879542143969776,0.0694498139064562,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,1,3.46300492,90.00000006350474
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4117,0.4414713149473492,0.9378560778559468,0.0104119242265286,0.0231914568985049,0.3353426763023782,0.02248664393561,0.1391806334336421,0.0192942197070898,0.3513583479366224,0.3699507927954488,0.029998971518738,0.8956670431283968,0.6232315990926365,0.3624942859978353,0.134499690451623,0.8414230603925587,0.0065219749053461,0.5216513170549425,0.0220577935022718,0.0269568595487852,0.854154599991656,0.0,0.0255976302049908,,,0.0,0.1745779980727849,0.488148996756215,0.0,CCCOP(=O)(CC)SC,0,4.669543352,3.8999999988696454
4118,0.996089411666594,0.7503243118616183,0.02182149290366,0.2955829626109522,0.3743422313030148,0.0462209889141975,0.0087437580610051,0.0211459146983685,0.3473067630164009,0.4548168093607537,0.0095726427341491,1.0,0.8235100113255513,0.3591695975670605,0.2362975456605904,0.9595662789276708,0.0234767630048902,0.4747258330131972,0.0197984949982938,0.0579415382563476,0.99561905567218,0.0321238108385329,0.0362912091218605,0.0277427029091172,0.0575264994862477,0.0130523411896423,0.0608525308546166,0.4132240782008547,0.213581812275854,Cn1cc(C(=O)O)c(C(F)F)n1,2,1.806323018,2751.000001088106
4119,0.4435098311983318,0.7431685353838728,0.0119598566875828,0.3329876720548383,0.3762572132732611,0.0109284999221816,0.0117169086755412,6.257541731269304e-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)ccc2c1,2,1.979277317,1679.999998982717
4120,0.996090691578318,0.7425446544443365,0.0271383044003246,0.269228472244022,0.55430035696275,0.0687454026022667,0.0114270667232203,0.0127803284191135,0.3253561459919817,0.5411240623675794,0.0480196579410124,1.0,0.6190285324839531,0.3571922623723299,0.2403136905706802,0.9497440711796442,0.0244202685048902,0.411496123658837,0.0246224026148955,0.024338748829441,0.9956239098451982,0.0251643919746284,0.0431628305446216,0.3553711539365768,0.1517174580992455,0.0190732608943206,0.0608526120902678,0.4132237492128239,0.0330271189131916,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,1,3.785396215,74.00000003852206
4121,0.6057667845061363,0.7153875911428845,0.0110691027138304,0.3511915384003408,0.3714086964591101,0.0,0.0109572301734132,0.0193747825076058,0.3529465173213008,0.3184190032984794,0.0103079165089854,1.0,0.5409805659698111,0.3572089833641602,0.1707010477021986,0.9499004050924228,0.0,0.5182507360597906,0.010042923079686,0.0616637058756298,0.742853997666688,0.0125062767852494,0.01974741191578,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0193486479900819,0.5239096125814855,0.3097569676975383,Cc1cccc(/N=N/N(C)C)c1,1,2.736,299.76713455469036
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4123,0.4414175931108499,0.7432785672732394,0.0067578534808685,0.2822786871246421,0.4267766396360848,0.0118621935246749,0.0660253892490874,0.0053620662121454,0.3473819341279486,0.3601293597045557,0.0088237253238037,1.0,0.5343740276179356,0.3569826152291782,0.2720261675676786,0.9487430538659716,0.0,0.5505511854845087,0.0061313553995079,0.0,0.8556386107840607,0.0103605389184842,0.0114112463458498,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.2040017848542866,0.4880211638230367,0.0,O=C(Cl)C(c1ccccc1)c1ccccc1,3,1.561632589,6330.0000045447905
4124,0.9965234076685376,0.9361510126873526,0.0084166353253231,0.2754219682040784,0.4820686129655949,0.0443065588501541,0.0111787013501695,0.0138029579361154,0.3524256273479038,0.4644827353729815,0.0276864178575717,1.0,0.6193687197862766,0.357243879411711,0.2100774466227479,0.9500135109363738,0.0116527067245972,0.3867713135470192,0.0076363571056554,0.0280895348853616,0.9966173214954904,0.0140235425814878,0.0299401480145734,0.1911081982334603,0.0305022958324329,0.0130272794573251,0.0608763312425922,0.4131884624215007,0.053063464260991,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,1,2.8352850110000003,451.9999997369539
4125,0.4422899869625754,0.7281655216515793,0.0184207921772006,0.2889381081383099,0.3336652877546098,0.0362157852837298,0.0091136525058417,0.0241081754330358,0.3470445177358708,0.4122537041181459,0.0295314241124171,1.0,0.5434581485270018,0.3588629549719811,0.1430094019005838,0.9578429957915232,0.0119837555257806,0.4174786866431471,0.0167130619062157,0.0243809785274503,0.8565235137828688,0.0,0.0177776134015226,0.0213118718430335,0.0190096627068851,0.0,0.0348409321968691,0.487941766435878,0.0,C=C(C)C(=O)OCC(C)O,3,1.1096568759999998,11199.999994476402
4126,0.573244673566051,0.7051250223705322,0.0139551455887883,0.2815747345763283,0.2985561108916494,0.011719501361781,0.0064684564382915,0.0195277782084702,0.3527273962298491,0.2612699751476583,0.0375217126358162,1.0,0.5311407948452007,0.361425646548583,0.1041398126835463,0.9703961560842936,0.0,0.4957283739725406,0.0126614105350119,0.0575352231382156,0.8533577399399002,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.0128254634190825,0.0347525629319423,0.4882404151424655,0.1349529717108013,NCC1CCCCO1,2,2.199,728.3866739410748
4127,0.9956561775008924,0.7423001561533704,0.0160494071537441,0.2927556231058441,0.4127269368603696,0.0353586364180732,0.0106937669944662,0.0239825718374223,0.3490204327361166,0.3805902963318022,0.0294397524574623,1.0,0.6386057652686054,0.3574420602098699,0.1862929323892697,0.9510423139631936,0.0124212773473525,0.5145260888269886,0.014561520087642,0.0513125193721335,0.9951922417823,0.0115556796277628,0.0244977106921144,0.1120088015937799,0.0299713482818298,0.0060459814369954,0.0608287709841365,0.4132596225376709,0.0904687538287999,CC(C)N(C(=O)CO)c1ccc(F)cc1,2,2.569655669,568.9999995110016
4128,0.5741053494687123,0.7410230657113595,0.0195609572636037,0.2981282895245553,0.5326636995285625,0.0237243870493498,0.0660276319599558,0.0366814853103959,0.3488795423942231,0.3490213768149018,0.0474637397507181,1.0,0.5818426419974965,0.3569682697153801,0.2221595372060689,0.9486010925993796,0.0,0.5275196903098287,0.0177475260860975,0.1846349915839344,0.8558187737117807,0.0473194835021469,0.0318212881019899,0.3372574186180227,0.0728743092247568,0.0280182453147625,0.2040017896133277,0.4879711928003089,0.0918914323996514,O=C1CCc2cc(C(=O)CCCN3CC=C(c4ccc(Cl)cc4)CC3)ccc2N1,2,2.9126779060000003,500.00000017639974
4129,0.9956559532882434,0.767553154011331,0.0241136997961163,0.3228415025674075,0.477320356730144,0.0108623524961243,0.0114267039230463,0.0097176174564247,0.3490984838528321,0.4317801000930242,0.020156854922739,1.0,0.6398261829259284,0.3568528498744878,0.2462948079779574,0.9482432979752212,0.0066251028383063,0.4886619555552599,0.0218781990265979,0.024880933399369,0.9949614702773096,0.0399699847103035,0.032075423764594,0.2218704070071773,0.1167411261623289,0.0140026465988907,0.0608287600288014,0.4132595960181944,0.1817210329815771,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,1,3.056056425,249.00000013400796
4130,0.4541890851743837,0.7087335226457969,0.0281319899443773,0.2753901642689988,0.4910908911655134,0.0713481276473884,0.0074821153049601,0.0258649057631022,0.3488668649948668,0.5819661164497633,0.1167534800811477,1.0,0.5121017973152615,0.3607711107511381,0.1231954917056909,0.9672651935469482,0.0122194544871628,0.4485969000756941,0.0255239668827786,0.0,0.8677806606025233,0.0,0.0381084444418079,0.1151900146533479,0.0191754998287492,0.0,0.0356083062197859,0.4829806977430279,0.0,CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC,2,2.293405803,1762.9999991871084
4131,0.5734077991815403,0.7720179911410476,0.0537896632949979,0.3116982561163602,0.5291156515056318,0.0607120692056787,0.0122715591287876,0.0292663792941318,0.3489042336682259,0.4151169048843794,9.134120781371808e-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)cc1,3,1.770792013,6379.999992811391
4132,0.5744897338171981,0.7441940306040763,0.1315940537223618,0.2710882015747617,0.6992019047677767,0.2126633304667853,0.0084629542353869,0.1457652305308545,0.3488809590161048,0.4634792272059844,0.3221725802298104,1.0,0.5945217668927784,0.3609082238570731,0.1496299238601703,0.9679417414997072,0.1959313416360681,0.4247839659217762,0.1193944074280274,0.0,0.8590746311854972,0.0,0.1500851716337142,,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,0,5.443786173,4.000000001037287
4133,0.4426016075244137,0.7107084007780932,0.0208238484530572,0.2790782254457396,0.4584938891813442,0.0471633897729119,0.0086174617649189,0.0244719548651831,0.3488620016155035,0.4336576474354515,0.0983536170365257,1.0,0.499055807033069,0.3593532361414214,0.1308306214778952,0.9601402662901196,0.0118500928581839,0.4143640091522972,0.0188933388408972,0.053162224019951,0.8568675865726433,0.0,0.0247156744505235,0.0976758990440799,0.048578036923063,0.0,0.0348577964156288,0.4878635151029589,0.0,CC(C)CC(C)OC(=O)/C=C\C(=O)OC(C)CC(C)C,3,1.588,7343.8446917571655
4134,0.5735995372623626,0.934971504399034,0.0164255032759951,0.2696070492576629,0.3498234797219717,0.0243535917590549,0.006783780690991,0.0374762950100635,0.3524241197683144,0.2861473805572861,0.0389142321660431,1.0,0.5260209583796367,0.3610538005915794,0.0920608183189142,0.9688111378994132,0.0,0.4982088040299175,0.0149027495914225,0.0528631719455289,0.8532392666885608,0.0,0.0186044811187471,,,0.0,0.0347571253453068,0.4882129123743121,0.1101522138985114,CC(C)(C)NCCOCCO,2,2.041056143,1466.9999991881994
4135,0.5749854263720844,0.7557682930827802,0.014184762168689,0.2854553185370431,0.4598517229561928,0.0126340903972739,0.0115194785014469,0.0303886479056844,0.3529537027190926,0.3602736353148722,0.0090066018551187,1.0,0.5514000067233537,0.3569185624702787,0.2222657013595182,0.9484508067485944,0.0,0.5393831374395273,0.0128697401267936,0.024338748829441,0.7187654384631171,0.0201716283463939,0.0195449276515913,0.2132690862642325,0.1197533709790306,0.012091962873991,0.0347355157488204,0.48831170622077,0.1346225028115839,CN(C)C1c2ccccc2N=C(O)c2ccccc21,2,1.857878468,3499.999999906702
4136,0.5744896704829732,0.9356440188848492,0.0,0.253454157882816,0.3998148987735895,0.011091493833384,0.0109040139804414,0.024442393274979,0.3524658694710767,0.3566227011554615,0.0403984233512249,1.0,0.4319426068599462,0.3572734866813132,0.1277023474085244,0.9501844825448256,0.0,0.5280118365878623,0.0,0.024338748829441,0.5754878931601768,0.0063445084526332,0.0075372043652574,0.0611191288078338,,0.0069812980203296,0.0175455666616086,0.5354780951163155,0.1013384833439422,CC[N+](CC)(CC)Cc1ccccc1,2,1.937880697,2218.9999999999004
4137,0.574229954396922,0.7664135676656749,0.0212514103604584,0.3095446115417853,0.4671960200949708,0.0235625903194555,0.0120310170081512,0.0244267053658224,0.3417557486262104,0.4576831106418927,0.0294397524574623,1.0,0.5661907790497063,0.3563220456161847,0.194906082289803,0.9453784337132144,0.0055838759325439,0.4062463626612883,0.0192812629083529,0.1274115219688814,0.8580183001512177,0.0307907641497621,0.0252727703536553,0.1738316925754233,0.1433879019087247,0.007133345991206,0.034884778101068,0.4877735845256337,0.0626459847624782,C=CCc1c(O)c(CN(C)C)cc2c(C)cc(=O)oc12,2,1.892622435,3499.999998379677
4138,0.4423349389773718,0.7343123267136559,0.0171697777073972,0.258977977348902,0.4344783333232278,0.0354438884111308,0.0082391065369461,0.0181134609416756,0.3472414716021337,0.4089658931460871,0.0878624935490841,1.0,0.4900752212224264,0.3599032469369842,0.1322115382753955,0.9630113273153474,0.0,0.4128494939425793,0.0155780248199565,0.0,0.8566055851514062,0.01366484520812,0.0181403042313215,0.1243593477149435,0.0763624464039755,0.0148095695149779,0.034843928810826,0.487913196695905,0.0,CC(=O)CC(=O)OC1CC(C)CCC1C(C)C,3,1.505770214,7500.0000071163695
4139,0.4399128168300656,0.7129244715675366,0.00365407074566,0.2756946545549209,0.3563337529308295,0.011719501361781,0.0095585879737016,0.0129117818656008,0.3528952487845403,0.271361046215704,0.0586969588307505,1.0,0.4381044047802315,0.3585101516946408,0.1178610781917557,0.9562089552025628,0.0,0.4982533408614562,0.0033153140209407,0.0289035036829259,0.8533581552905566,0.0125062767852494,0.0066783243726702,0.0816947581525491,0.017271424783737,0.0104719470304945,0.0347525682000118,0.4882404393099321,0.0,CC(C)=C[C@H]1C[C@@H](C)CCO1,2,1.555,4297.6754862464795
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4141,0.5747676607191183,0.9349741146446406,0.00365407074566,0.2631095671765745,0.5041371268895719,0.022810995195165,0.0074575215553732,0.0459411553983927,0.3524241178452209,0.3673888102750854,0.1713740715548604,1.0,0.4186561752033705,0.3609003250588703,0.088179777699085,0.9679167435882472,0.0,0.4935022013210108,0.0033153140209407,0.0569930385682876,0.8532396897409462,0.0,0.0136104811014307,,,0.0,0.0347525838700641,0.4882402726374311,0.0506004738567035,CCCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C,2,2.508308344,1149.9999990264844
4142,0.4417136813951294,0.941286928016304,0.0202735604426057,0.0274243162909936,0.5389586531693529,0.0350188006968735,0.1358964606935491,0.0112315073009722,0.3489256524241778,0.4416603210762914,0.0613907930148442,0.8118527679300702,0.5272779747732952,0.3566608035175196,0.2205014321660171,0.8652231111803558,0.0180556872248566,0.5199003228194224,0.0219177098112461,0.0718835711517467,0.8558651982320642,0.0394298373231889,0.0255095330809893,0.302482547269836,0.239727053498848,0.0160502701758229,0.1650785354314005,0.487971620055412,0.0,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,2,2.245821006,2376.00000064236
4143,0.5748557348395795,0.7350795390260896,0.0093232249252756,0.3764562145989691,0.2946672938135876,0.0118621935246749,0.0005796094171228,0.0445633744487136,0.3489847396743732,0.3852694876180103,9.134120781371808e-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,2,2.165251056,793.9999994800094
4144,0.4425990630333851,0.7087146322623002,0.0208238484530572,0.3109096524825884,0.4183754427323555,0.0471633897729119,0.0085914737215877,0.0254887345313112,0.3488618910084916,0.4333781860936118,0.0584224106444807,1.0,0.5267123638910837,0.3593532969464281,0.1428510199222158,0.9601410786506408,0.0118500928581839,0.4131499775298723,0.0188933388408972,0.053162224019951,0.8568338532646369,0.0,0.024741662186292,0.0652486465361437,0.0048356959214902,0.0,0.0348577324731827,0.4878635227125464,0.0,CCCCOC(=O)/C=C/C(=O)OCCCC,3,1.427534052,8530.000003038826
4145,0.6024084332592785,0.7373448310289344,0.0693837961954907,0.289928920378565,0.4649950956924156,0.0711731611480495,0.0053213170400868,0.0483572337841992,0.3488183521715128,0.4548330031873125,0.0179218625024238,1.0,0.7746009468308658,0.362406476608304,0.2859788780550348,0.9750145802390664,0.0474204090526647,0.5267821924820846,0.0629514556132252,0.0,0.8565366176464638,0.0362110552496854,0.0750860296923685,,0.1249855099576234,0.0078539602728708,0.0348540918763766,0.487969422577189,0.3754941837732699,O=C1NC(=O)C(N=NC2C(=O)NC(=O)NC2=O)C(=O)N1,2,2.011023326,2751.0000000870527
4146,0.4435599065175897,0.7660433307228397,0.0267265781191234,0.2794702633666271,0.500291440362868,0.0354247838441305,0.0660275115243285,0.0110708833688522,0.3472475362384852,0.4709549884955316,0.0285147803335563,1.0,0.5876885615697265,0.3565935227658069,0.2689977786189784,0.946667640111735,0.0114579042147431,0.4070076082381745,0.0242488461054937,0.0759517369620196,0.8580524024926443,0.0368830730177017,0.0302509449895384,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.2040017878068671,0.4877584516973544,0.0,CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O,1,3.263171334,186.99999997661237
4147,0.4399121580705605,0.5237803861654337,0.00365407074566,0.2982582247467117,0.4660284542445497,0.011719501361781,0.0089276741099928,0.0134201716986649,0.3524247974166242,0.2361376505144349,0.1531672077302894,1.0,0.3990050353235254,0.3591415873783258,0.0979794389094112,0.9593154643576752,0.0,0.4925130364091929,0.0033153140209407,0.0578070073658518,0.8532394506461357,0.0,0.0064019664031751,,,0.0,0.0347525718421743,0.488240352585382,0.0,CCC=CCCCCCCCCCCCCCCOCC,2,1.928013774,3500.0000026701186
4148,0.5760502009991002,0.958420382812796,0.0085472792414735,0.2406803595727278,0.4174859044913442,0.0119687072536806,0.0114904262618253,0.0125152304819553,0.3252493458765524,0.379368094705208,0.0591645062370716,1.0,0.5060992662386721,0.3565896229761905,0.1563037390922716,0.9468229677380624,0.0,0.4737506756668281,0.0077548894596002,0.0236892679203112,0.8543192631892546,0.1319140024198254,0.0132973814864023,0.0558902068100707,0.0072535438822354,0.1311888087599553,0.03477452473207,0.4877344638241865,0.0842104312264569,C#CCO/N=C1\CC2CCC1(C)C2(C)C,2,2.166,1400.848162459789
4149,0.995656919017076,0.9378705019988776,0.0478631801896316,0.0293715934602765,0.5764902528440473,0.0798424229680576,0.1357857835696382,0.0552250972279132,0.3490793154712432,0.4466905680822315,0.0390059038209979,0.8343311365578595,0.7432538127963604,0.3568620192148325,0.2267964161342171,0.8682999382014503,0.0252931384650091,0.3877504574587748,0.0469495878306783,0.1030727731394403,0.9951943713735264,0.0472425989863249,0.0847555046028609,0.3252621459222919,0.1668824355527261,0.0203168284596312,0.2040017948772589,0.4132593207051328,0.1397929831196433,CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)OCC,2,2.441637802,1999.9999992788967
4150,0.581584308509872,0.7397997900582114,0.0445416575941724,0.3400815623125299,0.4472302801875573,0.0458999870934593,0.0102663418410641,0.0110109565236155,0.3468505831590007,0.5104450799638891,9.134120781371808e-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)c1ccco1,2,2.493878211,795.9999993406102
4151,0.1418709304142451,0.7143202839410485,0.0,0.3222405675718452,0.4144234112673308,0.0,0.0115871907176041,6.257541731269304e-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)cc1,2,2.062455891,1700.0000005194122
4152,0.5732449422429917,0.7268444896168247,0.0250677962746689,0.2714243767811551,0.3569589889387621,0.0244962839219488,0.0078105300697162,0.017874965327617,0.3473554922497364,0.3961451674590908,0.0379892600421372,1.0,0.5636621810776156,0.3602268677385286,0.1280938887091161,0.9645707936791192,0.0059250464290919,0.580570419778383,0.0227438443993462,0.0,0.8556553292118779,0.0094099417609976,0.017090423325788,0.1038034652613759,0.0190096627068851,0.0181379443109865,0.0348385510357154,0.4879529488667705,0.098403800522871,NCC1CCC(C(=O)O)CC1,3,1.196445028,10000.999997228482
4153,0.4422699844417936,0.7078273542760171,0.0104119242265286,0.2999535954384218,0.4056930975257479,0.0235816948864559,0.0084875784723134,0.0127756549743119,0.3417701509488316,0.3896016804135597,0.0861037541776324,1.0,0.4594845966091582,0.3595032368041816,0.1169609309652168,0.961084287078146,0.0,0.4098471227585204,0.0094466694204486,0.0280895348853616,0.8565177049727223,0.0,0.0121542188789652,0.0334814908982171,,0.0,0.0348392838631095,0.4879543248907669,0.0,C=CCCCCCCCCC(=O)OCC,3,1.451956232,7500.000007641299
4154,0.5751433410458049,0.7665405170084937,0.023302123953364,0.2853248678715808,0.4737855418977804,0.0237243870493498,0.0115650547584584,0.012354815148796,0.3411460984239041,0.376073401728364,0.0875879453628142,1.0,0.5594667701774099,0.356741202149326,0.1810598017192209,0.9476520096859286,0.0,0.5582757438794053,0.0211418616763348,0.024338748829441,0.8558759950121602,0.0125465890146634,0.0246167327209014,0.1041701534755689,0.1900634588049392,0.0039269801364354,0.0348152403836438,0.4879687195434582,0.1178700971992882,CC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1N=C=O,2,2.017444512,2750.999998782339
4155,0.4399151857220547,0.5089223958488065,0.00365407074566,0.1180131206006206,0.2904098105702824,0.011719501361781,0.1356450236929695,0.0183723208576973,0.3417796447179855,0.3192031165682621,0.0103079165089854,1.0,0.5437873760247645,0.3604081610654711,0.1373701087387888,0.8493928770130136,0.0,0.3745359878673248,0.0124027944900414,0.0251673370741379,0.8533586661794963,0.0,0.012743116705255,,,0.0,0.174501691407635,0.4882404081318674,0.0,C=COCCSCC,2,1.429358326,4920.000003910908
4156,0.4422709624874053,0.7108163408222076,0.0104119242265286,0.3424891482807903,0.3844529076357977,0.0235816948864559,0.0111549155418113,0.0127756549743119,0.3473638849192782,0.3921507217174431,0.0103079165089854,1.0,0.5147413736943673,0.3570792328201461,0.2052037145805222,0.9492275233084868,0.0,0.4145522241173943,0.0094466694204486,0.0302896683678868,0.8565176276666848,0.0063445084526332,0.0120779247665155,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348392916885843,0.4879543357815711,0.0,CC(=O)OCC=Cc1ccccc1,2,1.727528934,3300.0000026249404
4157,0.5884524842354109,0.752222186482033,0.0096557730754765,0.2939228695778002,0.4555417731942621,0.0,0.0661499766854294,0.0052897273356843,0.3544867541275765,0.3591749566890907,9.134120781371808e-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)c1ccccc1,2,2.668,717.4462567652446
4158,0.5742373865678345,0.7110562161547189,0.0812525980324234,0.287287889907074,0.5438389376871661,0.1455012205256291,0.3192990852452522,0.1445799679002443,0.3524210604876221,0.6262364018700807,0.0769853716215402,1.0,0.6963152055708606,0.3271086104245501,0.1615901997357401,0.5150278545901309,0.0533025560291087,0.4959226716662279,0.073719940374634,0.1717903167317382,0.8539826496445808,0.0,0.1116977224862857,0.0938270004846167,0.0149846337219645,0.0,0.0348749091793153,0.4882063449499899,0.0865224276462649,CC(CN(CCN(CC(C)OB(O)O)CC(C)OB(O)O)CC(C)OB(O)O)OB(O)O,2,1.977113022,4929.999999642653
4159,0.5732451081668357,0.5145823116389243,0.0103010748431283,0.2978430613963321,0.4572642522021736,0.0,0.0074630277907541,0.006678571760182,0.3524254231372968,0.2021835197204523,0.1713740715548604,1.0,0.3922681923547724,0.3608920122850602,0.0870172984064568,0.9678776119083324,0.0,0.7254686040530411,0.0093460965140712,0.0,0.4279870011988763,0.0,0.0056720851803999,,,0.0,0.0174247211158639,0.5357765507343807,0.0533832356410875,CCCCCCCCCCCCCCCCCCCN,2,1.908552417,3500.0000030437423
4160,0.4427123423587444,0.9379387685045716,0.0275817019339258,0.2565382089462132,0.5188533910355796,0.0590255832975868,0.0106591873837267,0.0313349303317389,0.3417349423375418,0.4142451473282454,0.0689135341319223,1.0,0.5218327143396431,0.3579694319428937,0.181493625035176,0.9535355898552396,0.0119837555257806,0.4093092272673201,0.0250246942404051,0.0487619570549006,0.8569403151528365,0.1628975796305839,0.0303519964609692,0.1554743636468221,0.1572621230959025,0.1754112232870764,0.034864699194435,0.4878610657834482,0.0,C=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)OC)C2(C)C)CC1=O,1,3.27,200.02339990786078
4161,0.4394280766660245,0.7456592042636319,0.008008867950672,0.2758105334077386,0.4032480799119986,0.0126340903972739,0.0112662583529781,0.0052246875684245,0.354496060010145,0.3314648988897888,0.0664126991678798,1.0,0.4485690670044325,0.3569889987076309,0.1601194043178029,0.948747127878806,0.0,0.600447838688573,0.0072663924857671,0.0,0.7122064750185669,0.020597102299143,0.0058947510476829,0.1675973687625029,0.0479013483916122,0.0274503277877142,0.0347353976423794,0.4883122005423216,0.0,Cc1ccc(O)c(C2CCCCC2)c1,2,2.007333049,1871.0000017807356
4162,0.5763388881991365,0.7608500783735282,0.0306102654446841,0.2920563145816622,0.5266769048641583,0.0354438884111308,0.0660247361118094,0.0400564023026022,0.3488883655615092,0.398224530999791,0.0284588517551007,1.0,0.6655515909453582,0.3571676981000213,0.2295238000748358,0.9498201339716132,0.0,0.4099462780040037,0.0277724897182162,0.1109120065410784,0.8565816218790984,0.0524868206684892,0.0521217481518059,0.2469626361881678,0.086653199360915,0.0262158542460941,0.204001788409889,0.4879127124999708,0.1894345097266863,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CCl)n2C)c1ccccn1,2,2.542301382,1150.000000467007
4163,0.5911795844872485,0.7126578511059293,0.0129337476988855,0.3287616946642305,0.3717943699004465,0.0,0.0111402019902935,0.0122503963316724,0.3418098402655197,0.2965004313469414,0.0199652727488814,1.0,0.5924837651085177,0.3570630949840712,0.1819833419318994,0.9491540900890472,0.0,0.5625081955264254,0.0117347030405344,0.0308318529378149,0.8586002465095771,0.0125062767852494,0.0186282800185159,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349000449859366,0.4858769921499214,0.2034730097193823,Cc1ccc(CN(C)N=O)cc1,1,2.61333432,400.00000021431316
4164,0.5732475511321804,0.7547872878581744,0.0250677962746689,0.2948758933226337,0.3733685144171804,0.0244962839219488,0.0660677179891757,0.0112589689847476,0.3473227131421586,0.4289980772833349,9.134120781371808e-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,2,1.708621201,4029.9999956810516
4165,0.441578798624044,0.7616133719860505,0.0250282072091688,0.2680403758931708,0.5370806165796097,0.07045970033358,0.0115216399607379,0.0393027619211209,0.3491170232196392,0.4117510519145888,0.0567452202392478,1.0,0.5440043214882402,0.3569777321700979,0.2152823150085288,0.9486233547894268,0.0058740282821991,0.3762279941760628,0.0227079255042114,0.1033059148562099,0.8557512577776445,0.0837707657380228,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0330137711577261,0.0348219390977948,0.4879930721589385,0.0,COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4,2,2.200236363,2500.0000017603306
4166,0.4414524195568132,0.7460642910427958,0.0104119242265286,0.2812466009651078,0.4728748983915091,0.0235816948864559,0.066025448465471,0.0120408643528215,0.3472743780337063,0.4086202761655967,0.0963203294788042,1.0,0.5085163719082715,0.3569711399096695,0.159068473523031,0.9486672826761028,0.0052035572827264,0.3906187170713547,0.0094466694204486,0.0,0.85565767352619,0.0111366982474116,0.0179766001644581,0.2080544882645437,0.0785371635504044,0.0052359735152472,0.2040017868125612,0.4880090338522262,0.0,CCCC(C)c1ccc(OCC(=O)Cl)c(C(C)CCC)c1,2,1.98742185,3199.999997536189
4167,0.4428040294269657,0.708238109326996,0.0354401314356974,0.304716941013158,0.530498819377098,0.094041395220036,0.006623705673986,0.0789191196567202,0.3488704354452251,0.3949432509434632,0.0963203294788042,1.0,0.5176814474724091,0.3614202949014764,0.1231073894753553,0.9702854271872436,0.0,0.4124948520938287,0.03215459492466,0.1139860771365752,0.8569567951435763,0.0,0.0513384525024042,0.0803608259800106,0.0029014175528941,0.0,0.0348737270979236,0.4878635257624831,0.0,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,3,1.808755969,6750.000003238005
4168,0.1455030818533238,0.7427241287482117,0.0,0.3300630731283407,0.3605433610111396,0.0,0.0124607332466865,6.257541731269304e-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,Cc1ccc2ccccc2c1,2,1.940715046,1630.0000003352807
4169,0.4422911717154931,0.9363659832325087,0.0184207921772006,0.2688352677547639,0.4918760421157353,0.0362157852837298,0.0116555728719214,0.0169209874592957,0.3472981300448544,0.4413358001634106,0.0659451517615588,1.0,0.5008067683969022,0.3568254222316398,0.2025929041987458,0.9479800189760555,0.0114845687697843,0.3957904027345712,0.0167130619062157,0.0258894014028364,0.8556946140935517,0.0307327410983342,0.0178408931259766,0.2686573812690244,0.0678358146596844,0.0231991400102245,0.0348409368503406,0.4879369328919863,0.0,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,2,2.5376694090000003,900.000000050218
4170,0.5752367533501765,0.7353937688125695,0.0244541657594172,0.2895641609655923,0.4129110344301919,0.0237243870493498,0.0660641234837526,0.0545939249089113,0.3489163096977694,0.4225568839487256,0.0090066018551187,1.0,0.770414700794418,0.3623718456996082,0.2261060935849609,0.9753713939957408,0.011983441536997,0.5517598354605233,0.022187101524757,0.1358979802848098,0.8558334624897129,0.0154168328399009,0.0436548700350448,0.0634226207717183,0.0239506741958061,0.0040557676451471,0.2040105727577666,0.4879713039683195,0.2572816245737258,O=C1N=CC(N(CCCl)CCCl)C(=O)N1,0,4.851346215,3.550000002657604
4171,0.4408152452574676,0.705186122956686,0.00730814149132,0.2990805885549279,0.333360858629716,0.023439002723562,0.0087280468112141,0.0207954452883005,0.3524253448238725,0.3284546159584242,0.0385383564146769,1.0,0.4827784193909291,0.3592574145203041,0.1098317937321032,0.9598492755150924,0.0,0.5086082548525859,0.0066306280418814,0.0622072743309023,0.8539664459278058,0.0,0.0123837962888755,0.0233287394257254,,0.0,0.0347880552425857,0.4881818375186818,0.0,CCC/C=C/C(OC)OC,2,1.928558501,1700.0000018446738
4172,0.1159376147968391,0.4913623220961189,0.0,0.2707118820222605,0.1572283478293697,0.0,0.1355727798484552,0.0058780490671669,0.352017521867157,0.1792649433739194,0.0197823962175663,1.0,0.4632243813706226,0.3625080706980969,0.1099657380215361,0.8507849802065631,0.0,0.7576452992943986,0.0139365313122968,0.0,0.2997398076601386,0.0,0.0055000528951301,,,0.0,0.1744982598323367,0.7942073214881991,0.0,CCCS,2,1.636237077,1759.9999981659428
4173,0.5740463116808419,0.9598476629596028,0.0246085631148676,0.2308256219199786,0.5684557254986643,0.0487071835181099,0.0115868626735403,0.0593612775910597,0.3524440407215332,0.3890690169238613,0.1497211552648689,1.0,0.5124084728305831,0.356861527793827,0.1620872212080326,0.9481189886004197,0.0111190446813847,0.3921132380756531,0.0223271852157827,0.1837736286664053,0.853859398468815,0.1450356857050422,0.0327860600233495,0.3252107215179483,0.1302517623369239,0.0853677233558068,0.0347770477322196,0.4881779081845619,0.0418911190445578,COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,2,2.6699209390000003,999.9999992664953
4174,0.5736090880260163,0.7398512101338431,0.0224826302975118,0.2830922011592067,0.4257784147679178,0.047020697610018,0.0106905566588262,0.0328745314166223,0.349140217120711,0.4606139951921253,0.0090982735100735,1.0,0.6278189788561824,0.3574501556678077,0.2035089470702378,0.9509627164658576,0.006048062309157,0.3787459541520345,0.0203983405470447,0.0,0.8565914830960821,0.0228668157037336,0.0321918849610427,0.1061390472384562,0.0290743092878209,0.0161611055252812,0.0348440295600663,0.4879285211119484,0.0776636123827158,COc1ccccc1OCC1CNC(=O)O1,2,1.766685305,3820.0000028449863
4175,0.5741380490292272,0.7042539765037189,0.0049367564678635,0.3202879598229584,0.2469459154093756,0.011719501361781,0.0035935013128044,0.0322390834810875,0.3548462814361303,0.2788020124938578,9.134120781371808e-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,CN1CCOC1,1,2.324,413.1691023984305
4176,0.9956564243359168,0.7516210257701551,0.0049367564678635,0.2854718179858397,0.5099865158381891,0.0225818538579053,0.0116471404491355,0.0138657597339222,0.3526820610231023,0.3484098595377437,0.0184810815636996,1.0,0.5419822689631799,0.3568926943427274,0.2336393805504844,0.948313361489863,0.0,0.3750938365204856,0.0044790862233077,0.0535126528546587,0.9951926711616498,0.0411953956780074,0.0198281740053058,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0608287828259881,0.4132595838601159,0.0575708493094821,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1,2,2.522973411,1000.0000003665403
4177,0.5882359851063008,0.7534359776428928,0.0160810784061442,0.1184361439430549,0.528561571069324,0.0237243870493498,0.1356455288022537,0.0178210083041997,0.3489249381299209,0.4018542810494328,0.0167895317709175,1.0,0.5974949482253379,0.3574504482457593,0.254844820686827,0.8493226166683655,0.0058740282821991,0.5283610680831601,0.0236777356728506,0.0214165510182173,0.8558387303951226,0.0618578578243381,0.0338774216340843,0.300629327722428,0.0745438824263015,0.0368001185014121,0.1745017018226257,0.4879708987326783,0.1016918955633783,O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,1,2.936169566,450.0000002783102
4178,0.4418739300134702,0.7758174998795037,0.030930936875235,0.2723649236322364,0.5047524204087144,0.0587210944047986,0.0123316269533007,0.0187703694656722,0.3491133491072408,0.4646721267454577,0.0181052058123334,1.0,0.5686047385017109,0.3561271132603766,0.2853535994920229,0.944236966190888,0.006243389911178,0.3732480554110173,0.028063432768808,0.0265388823119662,0.8560229782062985,0.0894786396122971,0.0390986509096044,0.2363543047931795,0.3099772068977058,0.036182617442028,0.0348343993977015,0.4879680186360836,0.0,COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@@H]1O2,1,3.431749632,120.0000000627041
4179,0.442291082468784,0.7078997724998348,0.0184207921772006,0.2889372726649608,0.4386245335769668,0.0362157852837298,0.0071546759667444,0.0241081754330358,0.3490986406683214,0.3903538025907205,0.1242762211982258,1.0,0.4669148854654289,0.3609894268510577,0.1070075998095088,0.9683385485715096,0.0060587090966886,0.4135640211707172,0.0167130619062157,0.0280895348853616,0.8565182701437485,0.0,0.0179459615485647,0.0539049310804619,0.0048356959214902,0.0,0.0348409746519743,0.4879416850590782,0.0,CCCCCCCCCCCC(=O)OCC(C)O,3,0.873219772,34599.99999439604
4180,0.4422714786371657,0.7069592663910883,0.0104119242265286,0.3819979509526088,0.2911396765264202,0.0235816948864559,0.0092542039935772,0.0060968568336358,0.3417588539050449,0.3959238763116858,0.0103079165089854,1.0,0.5477532620785761,0.3587427294502236,0.1784766648146679,0.9573231313683078,0.0,0.4383161141266682,0.0094466694204486,0.0302896683678868,0.8565463199463393,0.0,0.0119888870315149,0.0134256379738498,,0.0,0.0348392870006018,0.4879544090512987,0.0,C=C/C=C/OC(C)=O,2,2.198,710.7454298381671
4181,0.5749665525705348,0.9389191846065758,0.0366673924662008,0.256900766889238,0.6077687374767204,0.0480779788084048,0.0122526842858992,0.0526793333638589,0.3489249390289378,0.3829209382359949,0.0083561779174827,1.0,0.5637091123899822,0.3567999769656705,0.2462664802869382,0.9478892303311108,0.0290556354694891,0.4904934738245356,0.0332680806738384,0.1614827891356397,0.8558707399519925,0.14931825859445,0.0451803052765852,0.7095606551916593,0.4126901670679685,0.1072135647278313,0.0348209988727566,0.4879716182367963,0.0915970309573942,COCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(/c3ccccc3)c3ccccn3)C2C1=O,0,4.801,9.007753392988057
4182,0.5738910249846823,0.7453729565732208,0.1375007422949781,0.255811074760025,0.5978614530257162,0.1713897313488775,0.0074354074867241,0.1788838727515178,0.3524456210965749,0.3905008599680153,0.1811544925983227,1.0,0.6469994595147542,0.3607122263940073,0.1426743570234092,0.9669698562961744,0.128538647248225,0.5178654036408581,0.1247535065821374,0.0814948914008186,0.8547756914508171,0.0883447703317518,0.1172489196899874,0.1697533177148041,0.5048577807666975,0.0407314254281156,0.0348789799341387,0.4881003780588602,0.1313722999422065,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,3,1.4544669069999998,21620.000012678276
4183,0.5882353417307999,0.7534068572096442,0.0160810784061442,0.2808540657148722,0.4861104272970131,0.0237243870493498,0.0109116162861198,0.0120055346543455,0.348924938129922,0.4008677113273399,0.0292568759261472,1.0,0.5724422079529328,0.3574504482457586,0.2230701146916422,0.9510910306578734,0.0058740282821991,0.528357745084297,0.0145902552037499,0.0,0.8558378632492069,0.0555133493717048,0.0270342473513206,0.2215510867403375,0.0680315886193951,0.0298188204810824,0.034814964368971,0.4879708987326786,0.1291510045250001,CCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.74541427,528.9999997752418
4184,0.573600163190845,0.7361910252169315,0.0195292860112037,0.2869660784136144,0.4233063256022225,0.0244962839219488,0.0110244499757486,0.017874965327617,0.3468365670274441,0.4034235332849624,0.0292568759261472,1.0,0.553496149241962,0.3571878634828389,0.1784610791621269,0.9497892692775708,0.0117990747112911,0.5808852381770685,0.0177187909699897,0.0535126528546587,0.8556558415248007,0.0094099417609976,0.0179009864884793,0.1267827973017185,0.0450107304231596,0.0060459814369954,0.0348385757569483,0.4879528815710702,0.0783704419453402,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,2,2.600644255,550.0000001968253
4185,0.4413921074013194,0.7152047165664921,0.0067578534808685,0.2289529705428562,0.3558880310832987,0.0118621935246749,0.2091795121711422,0.0064171610508044,0.3418126027846875,0.3610428183384369,9.134120781371808e-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)=Cc1ccccc1,2,2.163033816,1450.0000006141381
4186,0.4409756797924027,0.7086044597160188,0.0146162829826401,0.275560642757356,0.3957181191169499,0.0468780054471241,0.0065571274732342,0.047510637851005,0.3524253535704923,0.3172190517571868,0.0565522210191967,1.0,0.50648496565561,0.3613532111685681,0.1033637590284942,0.9699904007752532,0.0,0.4886293954827974,0.0132612560837628,0.1525040835471663,0.8541278474016034,0.0,0.0247960750662049,0.0537025518953995,0.017271424783737,0.0,0.0347994920847591,0.4881175539749496,0.0,COC(C)CC(CC(OC)OC)OC,2,1.702738025,4090.0000040955515
4187,0.442271046171331,0.7274053103698925,0.0104119242265286,0.2840113374615853,0.4767758828193935,0.0235816948864559,0.007832125407688,0.0127756549743119,0.3491535054769616,0.3939001057197044,0.1618995918462795,1.0,0.4322466556238266,0.3609208538382061,0.1091939042781173,0.9680168602853176,0.0,0.4105019387591476,0.0094466694204486,0.0,0.8565202239239026,0.0125062767852494,0.0123329393447655,0.0651258871499226,0.0145070877644708,0.0143049456707405,0.0348393172661044,0.4879542206583875,0.0,CCCCCCCCCCCCCCCCOC(=O)C1CC1,3,1.4920489469999998,10001.00000951757
4188,0.5732470767851654,0.7427241287482117,0.0103010748431283,0.3302565018753681,0.3605433610111396,0.0,0.0123722982481664,6.257541731269304e-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,Nc1ccc2ccccc2c1,2,2.294375245,727.000000371258
4189,0.5752852142423748,0.7269296349968054,0.0061758942180169,0.2699336551541298,0.2764992474443263,0.0,0.1358644188829978,0.0302065361047083,0.3491343862352608,0.3311572513083332,9.134120781371808e-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,2,1.705380895,2249.999997812779
4190,0.4421744168573123,0.937640514782228,0.0140659949721886,0.0285476924900902,0.4680430763882931,0.0336788742236962,0.1359080587342317,0.0134201716986649,0.3504132824547758,0.4904429307812796,0.1167534800811477,0.8436292195285681,0.5402147556216444,0.3607711898542424,0.1189914026365727,0.8695538493238927,0.006896935284726,0.5492330829150678,0.0162856270541118,0.0491758707299287,0.8545987425071639,0.0,0.032010401870331,0.081180010632496,0.0024178479607451,0.0,0.2040208311631531,0.4881259928893916,0.0,CCCCC(CC)COP(=O)(Cl)OCC(CC)CCCC,2,2.055470074,3000.0000002731786
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4193,0.4414703877446748,0.9361557839700756,0.0264296601278726,0.2690388933317964,0.4236513062606672,0.0488498756810038,0.0109841995901313,0.0352526102758643,0.3490567117646483,0.3609768602704494,0.0287893285198262,1.0,0.5477532620785761,0.3572189308238888,0.1784766648146679,0.9498444577093044,0.0055595223406923,0.3827274316966051,0.0239794543919828,0.024338748829441,0.8556612116876775,0.0094099417609976,0.0237178518598933,0.0993862624508105,0.0190096627068851,0.0060459814369954,0.0348109783688134,0.4880006618406213,0.0,CC(C)(O)C(=O)c1ccc(OCCO)cc1,2,1.845865612,3198.0000005133525
4194,0.9965227816383908,0.936150285060274,0.0183099427938003,0.2753781821158833,0.4005452288966372,0.045221147885647,0.0111604753910299,0.0052246875684245,0.3524293473295389,0.4646242743083041,0.0284285134501626,1.0,0.7068780773490667,0.3570452273570731,0.2079749384871814,0.9490940511567136,0.0177114158212858,0.6220469447150974,0.0166124889998383,0.024880933399369,0.9966160761812368,0.0124260028731327,0.0283647405581224,0.0934203933990183,0.0426752498792811,0.0052359735152472,0.060876298766506,0.4131886226947621,0.0787719292664742,CC(O)c1cc(N)cc(C(F)(F)F)c1,2,2.367650237,879.9999993384006
4195,0.574714748994084,0.7581351018179419,0.021120766444308,0.1180161330655269,0.4008142565831394,0.0252681807945478,0.1356450807457494,0.021240502697183,0.3524351896958533,0.3598524842502214,0.0387623546181199,1.0,0.6323449993771432,0.3578690984722861,0.1799533282608633,0.8493907530279677,0.0,0.5364058109147479,0.0282502110235088,0.0766157712221117,0.7153235523806569,0.0166750357136659,0.0247232533685808,0.0859160514312101,0.0575264994862477,0.0035123978125444,0.174501694272308,0.4882608467262844,0.0892705694138993,CCSCc1cnc(C)c(O)c1CO,2,1.7526535769999998,3770.0000032256416
4196,0.4426084165034245,0.7306850572011638,0.0208238484530572,0.2885141876961494,0.4721377381720362,0.0471633897729119,0.0111461003548828,0.0249803446982472,0.3488886429279196,0.4237011017700842,0.0193148488112453,1.0,0.5398991638055478,0.3572669273497178,0.2311982718491168,0.9501163630677586,0.0179088019548725,0.4172217723771556,0.0188933388408972,0.0,0.8568599333243018,0.0103605389184842,0.0249842966287305,0.1721582709186927,0.0463244140048003,0.0139625960406593,0.0348579595290447,0.4878631499078734,0.0,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,2,1.903320706,3551.9999981496544
4197,0.4440093847160133,0.941408198203044,0.0565648567865555,0.0320192092362141,0.5008610567224084,0.0879054043378725,0.1359579925861069,0.0379784305836407,0.3449566409020301,0.4605486672086011,0.0145387629168595,1.0,0.6904329266680664,0.3566047325620182,0.332812028732439,0.846101255789471,0.0523297214595739,0.53176943439151,0.0573409241931717,0.048677497658882,0.8561112207925261,0.0346721110132975,0.0600168871720762,0.2089013098819788,0.206053380450918,0.0138728115888044,0.1745610755801373,0.4878236837961606,0.0,O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21,2,2.193894017,2357.0000024357964
4198,0.5753285243158694,0.7458485979438313,0.0233971377105643,0.3350826077268568,0.3731702919367053,0.011719501361781,0.0109179565187221,0.0126405143000441,0.3473546928516874,0.3555048654785012,0.0103079165089854,1.0,0.5924837651085177,0.3572448436822478,0.1819833419318994,0.9500333538230572,0.0,0.380480991931972,0.0212280670246583,0.0,0.8536005358130752,0.0094099417609976,0.0178848669102728,0.0845762194576071,0.0345428495674741,0.0060459814369954,0.0347526265851145,0.4882403020434127,0.1782087028819028,CCOc1ccccc1C(=N)N,1,2.61333432,400.00000021431305
4199,0.9969802460377666,0.935292146244259,0.0235911241315148,0.272868387247272,0.5246422141171437,0.1004753112249831,0.0109408968280902,0.0512183060636272,0.3490700573531179,0.4956389606431415,0.055657370258696,1.0,0.7297467236109388,0.3572414288574416,0.2021825144852767,0.9499293433870538,0.0369470656656597,0.3904976961933871,0.0214040696108187,0.0550633054280542,0.997077823251508,0.0182573660289723,0.0662740033745792,0.1816920111837019,0.0562755487149115,0.020943894060989,0.0609033848253144,0.4130334295664064,0.0902049746229795,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,2,2.488318091,1345.9999991755583
4200,0.5890663902199627,0.4710115853319995,0.0150636394227914,0.4762048424144267,0.0971598494714073,0.0,8.552496498959172e-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,0,3.151563131,32.49999999032044
4201,0.5769279164323826,0.9435561503191082,0.0634929432490745,0.0302673361831421,0.4869799204991241,0.0777261382619868,0.1359832693809075,0.0699807597108955,0.3454291236190338,0.4608687945689375,9.134120781371808e-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)n1,3,1.692413289,7500.000005284273
4202,0.5959601408974422,0.7456432854679821,0.0121578020150834,0.2768744567300873,0.4473978998915533,0.0,0.0660692099756888,0.0149877504587259,0.352635697106672,0.3446691073252234,0.0476466162820331,1.0,0.6258663940087307,0.3572067311473796,0.2294564924585163,0.9495858247085206,0.0,0.4999319350187039,0.0110306926958926,0.0984667222057692,0.7337475892017109,0.020597102299143,0.0322905545306838,0.1546416918871448,0.0456588129002588,0.0098245508029281,0.2040105765988261,0.5276060366370815,0.2149156009732913,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,2,2.176917263,1891.0000007829383
4203,0.4413914840628874,0.5195603901276754,0.0067578534808685,0.4174281256163347,0.2013510263114029,0.0118621935246749,0.0086762015689411,0.0064171610508044,0.3417803128016327,0.3383784102787984,0.0103079165089854,1.0,0.5152304521268286,0.359269447553291,0.1556474179047399,0.9598607111295466,0.0,0.5395477900539921,0.0061313553995079,0.0,0.8546098778954991,0.0,0.0055860703502872,,,0.0,0.0348049376648469,0.4880213028152175,0.0,CC=CC=O,1,2.531795036,205.999999910104
4204,0.9965228624224473,0.9361508087448116,0.0113541439854312,0.2289922447474745,0.404089224455716,0.032587057488373,0.2091795085064208,0.0101390340728975,0.3532138127829599,0.5007952752090536,0.009205005846731,1.0,0.7859416198997943,0.3573636489197945,0.3426610577559065,0.9504428347833944,0.0119117249191058,0.5694085584618458,0.0103015391246565,0.0195670613903706,0.996616265156708,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.5908965424732487,0.4131886735956892,0.1832604949270201,FC(F)(F)c1nc2ccc(Br)cc2[nH]1,0,3.733102234,48.99999998301073
4205,0.5751783914597948,0.7724801571186893,0.0122528157722836,0.3190309134766015,0.4311465930923073,0.0,0.0123578558113373,0.0046793881286322,0.3526839068993257,0.3608141803033893,0.0199652727488814,1.0,0.5014019070201389,0.3560833284723534,0.2211931502500195,0.9443707941912012,0.0,0.4435687670503161,0.0111168980442161,0.1489079490387651,0.7172657407943489,0.0642953057021609,0.013322256592029,0.2076410313016901,0.0768312661215753,0.0296333374096212,0.017612327532437,0.5353121925556051,0.156729214280146,CCn1c2ccccc2c2cc(N)ccc21,1,2.953582111,233.99999996564844
4206,0.5771389391635091,0.7124726593380235,0.0188364773649517,0.0879863037089176,0.3997073940950351,0.0,0.2869670400852011,0.0303017424397036,0.3250770523542592,,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)cc1,2,2.497078998,999.9999989926179
4207,0.442692228731818,0.7082508541571764,0.0281319899443773,0.3212659767182937,0.4382051576053936,0.0706023924964739,0.0083393657253073,0.0522039270940157,0.3415545392961226,0.4161016089358556,9.134120781371808e-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,2,2.713103958,500.00000023198737
4208,0.4423037340789344,0.7405829164290099,0.0140659949721886,0.281289583167371,0.5127569083199842,0.0353011962482369,0.011895490826308,0.013284044807376,0.3491380732493352,0.4082551907854754,0.0285147803335563,1.0,0.4966335206644305,0.3566199364613546,0.2254693824906739,0.9469805165048744,0.0,0.3802316985252277,0.0127619834413893,0.0,0.8566360613734186,0.0240001529812373,0.0189724679949284,0.308721219076834,0.0919798303544311,0.0190732608943206,0.0348416225984232,0.487938129025644,0.0,CCC(C(=O)Oc1ccccc1OC)c1ccc(-c2ccccc2)cc1,2,1.995542435,3499.9999994571585
4209,0.4394280969396842,0.7121304285571438,0.008008867950672,0.283969378929865,0.4100551516406124,0.0126340903972739,0.0109701542893637,0.0052246875684245,0.3529466082694928,0.3308983352327065,0.0678968903530616,1.0,0.4353841900332044,0.3572336540061903,0.1384816469775592,0.9499441373835568,0.0,0.6111860928711259,0.0072663924857671,0.0,0.7121835262484554,0.0125062767852494,0.0058443098584454,0.1181374429694544,0.0079835580652687,0.0060459814369954,0.0347353994558263,0.4883121926528811,0.0,CC(C)CCCCCc1ccc(O)cc1,2,1.982121813,2150.000001996786
4210,0.4426657435142767,0.7718916590592252,0.0368415843544013,0.3062665285960423,0.4904100071886808,0.0724315705674597,0.0116580395586615,0.0296425505259228,0.3472216785094173,0.4390337388377747,0.0586969588307506,1.0,0.5609091282992695,0.3566723856101797,0.1992297653745128,0.94715338189446,0.0118500928581839,0.3759078068540799,0.0334261238124315,0.0767670325442437,0.8566092479300828,0.0432942509535289,0.0360908475309492,0.1690426624938544,0.1795681494883697,0.0144611906859514,0.0348636107526298,0.4878636118303849,0.0,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,1,2.9590698630000003,352.00000039803996
4211,0.4422546607589976,0.9402589534725307,0.0147667214315406,0.2428427679501464,0.4860242198575007,0.0244962839219488,0.0116694365904134,0.0112589689847476,0.3472822751291666,0.3994849927008356,0.1050527135947942,1.0,0.460981492267459,0.3567285553552125,0.1594635129772204,0.9475129289868996,0.0112998879552949,0.5739169416484499,0.013397747885275,0.0,0.8556592519922388,0.0433160271801531,0.0113179007420613,0.2156416008826743,0.0692066715822917,0.0241971109243516,0.0348386001288667,0.4879528719442776,0.0,CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,2,2.244764534,1709.9999998532276
4212,0.576977296866547,0.7495981684000008,0.0247669193768681,0.276432346148441,0.4936747584296989,0.0353011962482369,0.0112469322453203,0.0384683852964905,0.325248590875702,0.38284291565719,0.0469045206894423,1.0,0.5820332046506751,0.3570031288816125,0.1921059607905388,0.9488090878133156,0.0,0.3761293322719035,0.0224708607963218,0.1657634960569036,0.8556706919967397,0.0416051847084648,0.0318790674510219,0.256584683076723,0.1111554186966861,0.0196708169931297,0.0348095760620103,0.4880028648931589,0.1085558391335704,COc1cc2c(cc1OC)C1CC(=O)C(CCC#N)CN1CC2,2,2.705070127,620.0000003115642
4213,0.5747731946437493,0.9400188778512106,0.0208238484530572,0.2375279399465938,0.5975016492912705,0.0693463774396799,0.0097403319618457,0.0864635832662545,0.3468283177362788,0.4026956007545452,0.199970264523182,1.0,0.4959427179511849,0.3588940270964304,0.130692798186875,0.9581093757517836,0.0,0.4184215955170653,0.0188933388408972,0.1123581395414466,0.8568690004903154,0.1155179795242968,0.0400822276491822,0.4505678819308575,0.1654114540435794,0.1171748230347431,0.0348580427458538,0.4878634921635458,0.0709998148438457,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(OC(C)=O)C4[N+]3(C)CCCCC3)C2(C)CC1[N+]1(C)CCCCC1,1,3.452708501,201.99999990986828
4214,0.442648891494513,0.9377067438341522,0.0288327164037292,0.2430064717042867,0.5534309207438436,0.0597974801701858,0.0115528626138973,0.030142456849359,0.3488537646956264,0.4327861461128454,0.0848941111787206,1.0,0.5151470532406842,0.3569447119450516,0.2022729658523847,0.948543278481106,0.0124829422817768,0.4149664199087844,0.0261597313266643,0.0236892679203112,0.8569105649421457,0.0816903254631883,0.0308362742624732,0.4320381015817977,0.162102503665229,0.0805983302396172,0.0348609562041654,0.4878634945007485,0.0,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)CO,3,1.762960501,7500.000001368849
4215,0.5747671053607715,0.9349760756446676,0.0227755893822126,0.261893570418734,0.3516607483046683,0.0482218681526068,0.0058270577594424,0.0551124731431994,0.3472660735993956,0.4070497995597639,0.0185727532186544,1.0,0.5769554494243009,0.3619552576845558,0.1077870598195624,0.972787281074106,0.0119837555257806,0.5183243877803554,0.0206641403710421,0.0,0.8556539196463784,0.0,0.0239242021023734,0.039234106710961,0.0072535438822354,0.0,0.034840108908476,0.4879409162203123,0.119171204072431,C[N+](C)(C)CC(O)CC(=O)O,3,1.371855725,6890.000000316095
4216,0.5732590218078057,0.746459458432616,0.0311249232961855,0.2980265621207287,0.5623092494484674,0.0471633897729119,0.0660277549580652,0.0122564220680477,0.3472447399883476,0.4689235766963961,0.1429506324291177,1.0,0.547648824332219,0.3572341159354342,0.1727451437944812,0.9498580335680764,0.011973108738249,0.448181712420817,0.0282394353549684,0.0219728006738215,0.8569494597891694,0.0240253841266042,0.0364935475768104,0.259220437112839,0.0950664695424883,0.0112819549522427,0.2040017919989913,0.4878630737181203,0.030401667815522,CCCCCCCCCCCCCCCc1cccc(OC(=O)c2cc(Cl)ccc2OC(N)=O)c1,2,2.302845888,2499.9999994245622
4217,0.5741394513490039,0.7541493732963231,0.0228072606346127,0.3218548553443343,0.4771323139364282,0.0363584774466237,0.011627319072907,0.0242295509611087,0.3472677980571789,0.4024934487434063,0.0192231771562905,1.0,0.576645844823063,0.3568429911023378,0.2427380645289307,0.9480311409124692,0.0059250464290919,0.4743040855008854,0.02069287548715,0.1330220034513558,0.8558281325713296,0.0228489819902946,0.0244856169745476,0.2690803582380411,0.1158873244293071,0.0112819549522427,0.0348431193381893,0.4879126349204591,0.0643977773905058,CN1Cc2ccccc2C(=O)c2cc(CC(=O)O)ccc21,2,2.524907428,840.0000009513543
4218,0.5763643594793615,0.9366278827371448,0.0209109443971575,0.270940119003318,0.4562075701547405,0.0255173866864474,0.0125485069103166,0.0167708685090404,0.3525604917605602,0.3643411893318254,0.0083561779174827,1.0,0.5588815494874508,0.355821994149644,0.2551150574946424,0.9430705780410764,0.0055595223406923,0.5255780688545816,0.0189723604101937,0.048677497658882,0.7275015969141696,0.0108307534027855,0.0178098180104336,0.1186711991007347,0.0036267719411177,0.0139625960406593,0.0347650213207142,0.4876968207863801,0.0614021676781989,ON=CC(O)(C#Cc1ccccc1)c1ccccc1,3,1.4581585119999998,8749.99999852074
4219,0.4396183084675762,0.9363669291028482,0.016017735901344,0.2595588752213092,0.3868606544761012,0.0252681807945478,0.0117442311780425,0.0160488181940844,0.3253832845876169,0.3441055068265168,0.0275796855209143,1.0,0.5147413736943673,0.356435127713445,0.2052037145805222,0.9460546936810064,0.011618231437381,0.5562011917871703,0.0145327849715342,0.0,0.7122470828979202,0.0051802694592421,0.0114827623617553,0.0716843065406138,0.0145070877644708,0.0069812980203296,0.0347452372104346,0.4882589799751444,0.0,C#CC(C)(O)C(O)c1ccccc1,2,2.382720014,730.000000172938
4220,0.5737747547560239,0.9414178965418482,0.0821077218472257,0.0320193088204869,0.600062740805966,0.1131735851324204,0.1359583558279216,0.0483026548858644,0.3449566423935242,0.4623071727489948,0.034971913519203,1.0,0.6945320445742282,0.3565752477466075,0.2791709349452337,0.8461018832157511,0.0637434866846758,0.534085829549904,0.0805157953341354,0.0,0.8561196876030333,0.0683899101931505,0.0857482653015801,0.4380154137857688,0.44466966027132,0.0229417837442977,0.1745610933856918,0.487823683796117,0.062395690995099,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(S(=O)(=O)O)c1,3,1.7857724469999998,10000.000008502577
4221,0.5732447492864068,0.5121850546890868,0.0103010748431283,0.2988620667623988,0.3794758796189357,0.0,0.0071273568024258,0.006678571760182,0.3524254231376642,0.1972037412292248,0.1050527135947942,1.0,0.4040582315462744,0.3609917432242861,0.0829474313437574,0.9683673831845492,0.0,0.7286201386101081,0.0093460965140712,0.0,0.4279854311749151,0.0,0.0056717517997601,,,0.0,0.0174246828435493,0.535776619451332,0.0821232277005156,CCCCCCCCCCCCN,2,1.951405004,2072.9999982716045
4222,0.996523419937694,0.936153018933742,0.0126368297076347,0.2758459143967027,0.4584434730238413,0.032587057488373,0.066133152468446,0.0243878064247644,0.3524292712415075,0.501339356096486,0.009205005846731,1.0,0.8254679882247132,0.3573321272367261,0.320491850696331,0.9502719213541484,0.0119117249191058,0.4692160214176537,0.0114653113270235,0.0616637058756298,0.9966169894125966,0.0499887008994072,0.0548746660728519,,0.1578272880352551,0.012526341759891,0.2040194068617917,0.413188531187234,0.2019571533950062,CN(C)c1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12,0,4.179421212,21.999999981118428
4223,0.995656425921174,0.9352113348708572,0.0153486806943922,0.119537184773078,0.4988079103374672,0.0461635487443613,0.1355939852553696,0.0233606237428866,0.3490942392554247,0.473833362153216,0.04548751908293,1.0,0.6643639956154683,0.3572206600305475,0.234660640111271,0.8506985992368289,0.006048062309157,0.3877989536725289,0.0230132361128571,0.1046766876708349,0.9951928815351768,0.0639766781018268,0.0389336084092451,0.1646983410049139,0.0581825000111834,0.0354513417121665,0.1745021809639845,0.4132595360708028,0.0550894335898076,CN(Sc1ccc(F)cc1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.142903557,24.99999997868965
4224,0.4423243497504134,0.7403022765917885,0.0177200657178487,0.3201011342456479,0.4541278443772457,0.047020697610018,0.0111793892458271,0.0266416410887282,0.3491063599445975,0.4148271486492315,0.029998971518738,1.0,0.530455768197194,0.35705947586877,0.175602215072014,0.9490698829803452,0.0,0.377876716260205,0.01607729746233,0.0265811120099755,0.8565580123616855,0.0126890169052664,0.0251725191611905,0.1454465910406849,0.0305022958324329,0.0052359735152472,0.0348438311423219,0.4879291453822643,0.0,CCCOc1ccc(C=CC(=O)OCC)cc1OC,2,2.431792814,977.9999998037275
4225,0.4422698314768452,0.7299074753727677,0.0104119242265286,0.3202525704477021,0.3806334723230264,0.0235816948864559,0.0094477029914151,0.0127756549743119,0.349106670410821,0.4113960101788743,0.0496900265284907,1.0,0.4835546276133731,0.3586007711607225,0.1379731622325373,0.956580669337003,0.0,0.4145876265442585,0.0094466694204486,0.0243809785274503,0.8565235392652064,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392752539858,0.4879543503098823,0.0,C/C=C(\C)C(=O)OCC/C=C\CC,3,1.56172851,5000.000000354041
4226,0.595856593873253,0.7478266660298759,0.0222292602783111,0.298070931448279,0.4482661833382247,0.0235816948864559,0.0660273272989964,0.0302325748991235,0.3490312201212343,0.4093633747180245,9.134120781371808e-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)n1,2,2.236870834,1539.9999984887545
4227,0.4427119366869336,0.9379385335153207,0.0275817019339258,0.2565382097164674,0.5122247161659109,0.0590255832975868,0.010572993404428,0.0313349303317389,0.3488521260564453,0.4141747242456934,0.079130109433094,1.0,0.5218117336113117,0.3580459968589881,0.1743246818530568,0.95389845757118,0.0119837555257806,0.4093098067000044,0.0250246942404051,0.0487619570549006,0.8569399844541787,0.1628975796305839,0.0303448592106245,0.1432592930135936,0.1572621230959025,0.1754112232870764,0.0348646864192305,0.4878610657884372,0.0,CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O,2,2.371302875,1533.000000018378
4228,0.4404942859043859,0.5121850546890868,0.0269799481383241,0.3212095367370355,0.3794758796189357,0.0604266848798909,0.0038443722540372,0.0638171848449453,0.3524254231376642,0.2990216631745931,9.134120781371808e-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,3,1.288266175,10000.999997611701
4229,0.4392154179615921,0.7024466308562987,0.0091292385043251,0.0580808372756302,0.1611874666934929,0.0112639860736859,0.1357267813555592,0.0173126091224991,0.3513009997544082,0.3648502480823692,9.134120781371808e-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-],3,0.892807747,10001.000009990972
4230,0.4415788342755846,0.7616193885343718,0.0250282072091688,0.2680413606933791,0.5370806165796097,0.07045970033358,0.0115481451622339,0.0393027619211209,0.3472632249449794,0.412015809257764,0.0465286449380761,1.0,0.5473475692234715,0.3569750343106064,0.229299430860526,0.9486116657286202,0.0119327373788878,0.3762283381875566,0.0227079255042114,0.1033059148562099,0.8557514159030104,0.0837707657380229,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0323122837202255,0.0348219399267611,0.4879930722262736,0.0,C=C(C)[C@H]1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,1,3.818,59.973891831968025
4231,0.5752783709840006,0.761150437915603,0.0139115976167382,0.2980220923909109,0.377286383173412,0.0109284999221816,0.0660272178327955,0.0046793881286322,0.3490358459433546,0.4988307501055852,9.134120781371808e-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)cc21,2,1.71979044,3499.999997202782
4232,0.5752594375199436,0.710047708416754,0.0038480571666105,0.3267934491061918,0.3731272986899632,0.0,0.0040670467867119,0.0549941412653883,0.3524457216708678,0.2467614146497832,0.0307410671113289,1.0,0.4834678753255075,0.3636927835278783,0.0948573660247206,0.9817698438260404,0.0,0.539785458988105,0.0034913166071011,0.0,0.7131207919716143,0.0126890169052664,0.0215909513526411,,,0.0068828659315212,0.0176086241707799,0.5354695804095054,0.3386746399590155,CCN1CN(CC)CN(CC)C1,1,2.7340398560000003,315.9999998909524
4233,0.4422717846891371,0.728068086795668,0.0104119242265286,0.2648330844656334,0.4003255686614054,0.0235816948864559,0.009552398667556,0.0122672651412479,0.3468395094216248,0.3917237129363073,0.0681714385393314,1.0,0.4758212299714663,0.358553302125975,0.1341610678718666,0.9564356420682296,0.0,0.4119150297758877,0.0094466694204486,0.0302896683678868,0.8565465294233052,0.01366484520812,0.0121965295163855,0.0964725522217488,0.0586042165137669,0.0148095695149779,0.0348393081787318,0.4879543315428701,0.0,C=C(C)C1CCC(C)C(OC(C)=O)C1,3,1.4178369119999998,7499.999993546863
4234,0.5747624324010874,0.7358457026587586,0.0063857162651675,0.2825785042998777,0.3762651950609941,0.0,0.0097579104349251,0.0237944327094389,0.3548486256480138,0.3104949406417931,0.0279555612722805,1.0,0.5049266387897957,0.3582874883127086,0.1677433953854701,0.9553361948446648,0.0,0.5339340207701929,0.0057937177852409,0.0806509566098299,0.7136594505623808,0.0196212739962895,0.0136906989559017,0.0888535181043874,0.0145070877644708,0.0352113739312289,0.0175697722737093,0.5354097481254231,0.2147516551701224,CN1CCCC1c1cccnc1,1,3.395566714,65.25000000800576
4235,0.4429964885815711,0.7448911998750606,0.092753221560205,0.2577733078891932,0.6078090053843103,0.1832519248735524,0.0114041484724065,0.1228316046317945,0.3490578339524025,0.4232269804805765,0.1099332682063839,1.0,0.5885349673581557,0.3570557211493289,0.2053249036858849,0.9490406944568548,0.0909118691994327,0.4227972074044828,0.0841543794112892,0.0265811120099755,0.8566800380832226,0.0756163056192602,0.0940086157536339,0.3945803970409474,0.4204417271440904,0.0268088821302271,0.0349021881889712,0.487891911452557,0.0,CC1OC(OC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C(CO)OC3OCC(c4ccc(O)c(O)c4)OC32)C(O)C(O)C1O,3,1.919131111,7500.00000756101
4236,0.5736618188053397,0.9410160217493888,0.0433460678160691,0.0319093263309427,0.489759621377114,0.0453228064925242,0.1359210947651132,0.0197055922303274,0.3456554475432882,0.4278946493275813,0.0277482026646801,1.0,0.7405461583198125,0.3569950488519663,0.25349316048475,0.8463195916395133,0.0263784248692343,0.5462516357396768,0.0423376016953718,0.0514198157113353,0.8557252389504957,0.0312227859133442,0.0483188866469585,0.156769342572197,0.1406393780200131,0.0097704595929938,0.2040017898709912,0.4879308722877775,0.1009880282639064,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,2,2.335158124,1639.9999982594043
4237,0.5959614864307585,0.9376832192062408,0.0246679467131178,0.2638268589869856,0.5025743534669844,0.0343675026457437,0.0115321669455117,0.026820177240886,0.3541765255028195,0.3976922132346719,0.0756840569676735,1.0,0.6089987490459782,0.3567641424267259,0.202657393443924,0.9476568326863474,0.0057442031551818,0.3764158852152208,0.0223810635584849,0.051652957428105,0.8558205334905408,0.0617110744141388,0.0410886866036662,0.1411374374585154,0.0336417009830163,0.0249481017156804,0.0348146587759024,0.4879881900842124,0.1615744601760359,C[C@@H]1CC(C)(C)O[C@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.515057451,999.9999991627263
4238,0.9965245418362744,0.9361553559122104,0.0311288822027355,0.2754027141821774,0.556071897318496,0.0677455615737161,0.0118632705597814,0.0321987835452601,0.3524256225355305,0.4662250382515878,0.0575023765135413,1.0,0.6571282244063162,0.356475703690301,0.2001369416516275,0.9463779861559468,0.0116527067245972,0.3802292324309977,0.0282430272444819,0.079509350596697,0.9966197533162288,0.0364018221679861,0.0558420975047874,0.2662320093646009,0.2118699382309311,0.0134853593859753,0.0608763898947517,0.4131879828936863,0.1103445424745884,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,1,3.046956408,415.9999998599333
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4241,0.574337853947984,0.7520124550806624,0.002565371444407,0.1188472742548376,0.4772658952525728,0.0,0.1356457827270349,0.0324965859004493,0.3529542045968587,0.3290265624024199,0.0247553382180313,1.0,0.5270978948163731,0.3574209160997726,0.1982325562936888,0.8492506217596313,0.0,0.4941577827996073,0.0114150248738348,0.1000965409470141,0.7138238507446281,0.0329187911945135,0.0211513815796799,0.2181772165205531,0.0616756505584493,0.0195428838084158,0.1745016996840569,0.5355103797885533,0.1272138914462807,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,1,3.152659564,210.00000012862125
4242,0.5959623335647077,0.9361569847515266,0.022569726241612,0.2654467332034117,0.465732319340211,0.0235816948864559,0.0660273742384184,0.0208339462591536,0.349059793997114,0.4240338644147413,0.0399308759449039,1.0,0.6717636998820351,0.3574603513062145,0.2200693617659248,0.9509041146158692,0.0115565665029567,0.4134862380994858,0.0204773621163412,0.0456620685941327,0.8556692572967353,0.021916218546247,0.0391529439147746,0.1091774949512958,0.0305022958324329,0.0097925391037095,0.2040017862267941,0.48800892711923,0.1940917554771662,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,1,3.18468256,192.00000014729747
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4244,0.5736091224511368,0.9352111508214858,0.0188285595518517,0.1184550031672657,0.4983040580273679,0.0353011962482369,0.2091795892699725,0.0178249165942156,0.3491134304197564,0.465448937102886,0.04548751908293,1.0,0.6643639956154683,0.3572206601138411,0.2495668779457175,0.849336705905057,0.006048062309157,0.3877975810641438,0.0261705069952048,0.0934118961233907,0.8566437385148854,0.0639766781018268,0.0386350770090466,0.1750572066333389,0.053600869051141,0.0354513417121665,0.5908965437949856,0.487938659828708,0.0522139843163158,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Br)cc3)c2O1,0,4.213057453,25.00000001048425
4245,0.5959613711606029,0.9368250160979636,0.0246679467131178,0.2666079104930476,0.4877081243115503,0.0343675026457437,0.0660274111986306,0.0278369569070141,0.3545089812844631,0.3995197187764798,0.0375115899470802,1.0,0.7003594146357919,0.356762411169107,0.2518333906571066,0.947555395149726,0.0057442031551818,0.3764596192414876,0.0223810635584849,0.0455362232165648,0.8558067091447793,0.07197104946127,0.0469606928538492,0.1597353698916914,0.0491289163391381,0.0367788520666685,0.2040017870718228,0.4879883617491406,0.1761574112506262,CC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1,2,2.504807837,999.9999992619009
4246,0.5737737321456564,0.7397660455222077,0.0321225677467883,0.3400105876988765,0.4363751952856181,0.0118621935246749,0.011057960443993,0.006034055035829,0.3491469539937068,0.3698494399883397,9.134120781371808e-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)cc1,1,3.378812774,94.99999997071464
4247,0.6044349804712337,0.7608453591732492,0.027672756784576,0.2981350250058489,0.5151591092618611,0.011719501361781,0.0660275242809083,0.0202578834610272,0.3491293062914765,0.4412566629498022,0.0097486974477096,1.0,0.6725958573523517,0.3568700065944351,0.2955051937373944,0.9482447027994038,0.0,0.4116484350323746,0.0251073076992151,0.076192171310887,0.8557084304668111,0.0460081866167108,0.0465828016448942,0.262947140246737,0.0800826157633932,0.0191231057328605,0.2040017885602741,0.4880089222248354,0.2016236841027863,O=c1c2cc(Oc3ccc(Cl)cc3)ccc2nnn1Cc1cccnc1,2,2.017977261,3500.000001610807
4248,0.5815968372158669,0.7645944722337127,0.0452305073338743,0.2811058951484911,0.6099488610566578,0.0593441834973329,0.011825561643828,0.0739604984575707,0.3472089058987728,0.4357378993541195,0.0381721365734523,1.0,0.594723197792007,0.3570337807760965,0.211733069272088,0.9490251248471444,0.0226109287573403,0.4095153699721914,0.0410373376914925,0.2460826880951378,0.9952029027112924,0.0431123978066975,0.0643186864725669,0.4502519411923673,0.220695198085239,0.0348183242006821,0.0349655467742359,0.4852837870137435,0.118487271653734,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1,3.592711144,156.00000004816212
4249,0.5740442629268678,0.7088636382120099,0.0253092895742195,0.2873083749378884,0.3826088113813076,0.0379022711918217,0.0055437310671991,0.0588613712676236,0.3524212595796746,0.2709895990011394,0.0577618640181086,1.0,0.5438464645897451,0.3623615032354167,0.0981386186111876,0.97512038336282,0.0181761272900659,0.5516648434844538,0.0229629496596684,0.0858951583658691,0.7120926063497287,0.0,0.0240441712410209,0.055852904727113,0.0108803158233531,0.0,0.0347538051113183,0.4882608176180333,0.1034858724163744,CC(O)CN(CC(C)O)CC(C)O,3,1.552322319,5361.999997507149
4250,0.4394237818194875,0.958401012050176,0.008008867950672,0.2384595615200812,0.3648517987537064,0.0126340903972739,0.009481598194899,0.0113950958760366,0.3541340034436582,0.272105860070446,0.0681714385393314,1.0,0.4381044047802315,0.3595215335476467,0.1178610781917557,0.9611588065269138,0.0,0.6717148047331388,0.0072663924857671,0.0,0.7113061574395486,0.1386115376753061,0.005850583831912,0.0511884289605477,0.0072535438822354,0.1424754305258698,0.034735335655824,0.488312272379895,0.0,CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,3,1.424805626,5799.999995063395
4251,0.4452509721473965,0.7133470393204372,0.0171618598942971,0.385362828033532,0.2469459154093756,0.0218569998443633,0.0054232962389224,6.257541731269304e-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=c1occo1,1,2.405813986,337.9999999303931
4252,0.4423234514666043,0.7631035651586049,0.0199687246382549,0.2861894144435656,0.4689075398572671,0.0354247838441305,0.0121572955703034,0.0112589689847476,0.3473287296679496,0.4084207183929981,0.0190403006249754,1.0,0.5206735650071861,0.3563433791299489,0.251413650943352,0.9456101179738255,0.0117990747112911,0.371156117107032,0.0181174907059858,0.0722409202016254,0.8557195671180926,0.0434537679415569,0.0181432752408957,0.2389737913135048,0.1353983968435878,0.0223323956238626,0.0348435339883783,0.4879112329793861,0.0,CC(C(=O)O)c1cccc2c(-c3ccccc3)coc12,2,2.447641038,949.9999993748573
4253,0.4449678498098517,0.94090200238685,0.0846968467309328,0.0318495708252237,0.5204672233839197,0.1499718592296216,0.1360515424815256,0.1077591833365564,0.3449387316602503,0.4380120664311179,0.0361190704168532,1.0,0.6980235794167545,0.3613822710042746,0.1926157314072545,0.8459383155388455,0.0775230558861707,0.5385163185622475,0.0888848979005405,0.0,0.8568155330067293,0.0,0.1105498835947243,0.0466574788514509,0.0575264994862477,0.0,0.174579607901891,0.4878243409426297,0.0,CS(=O)(=O)OCC(OS(C)(=O)=O)C(O)C(O)C(COS(C)(=O)=O)OS(C)(=O)=O,3,1.819140161,7500.0000018853225
4254,0.439922830147214,0.7701878582843352,0.032035471802688,0.3113698623359837,0.5156809978471533,0.0505363615890956,0.0131087332315815,0.02071102402176,0.3544754771956824,0.4010978522442908,0.0205244918101572,1.0,0.5229617076568743,0.3556203282477257,0.252570694643875,0.9420430331848588,0.0,0.5791346398635822,0.0290655699430685,0.048677497658882,0.7128334043885549,0.0600367704023636,0.0237893598406162,0.3534963025155373,0.2861219322324504,0.0181379443109865,0.0347632792791157,0.488260675612145,0.0,Cc1cc(O)c2c(O)c(-c3ccc4cc(C)cc(O)c4c3O)ccc2c1,2,2.062434061,2999.9999984393216
4255,0.4422954062368651,0.7078508983779783,0.0140659949721886,0.322100663788363,0.3323938275555202,0.0353011962482369,0.0082340770192735,0.0261332512556642,0.3417160709950075,0.4125263451147789,0.0103079165089854,1.0,0.5434581485270018,0.3596653649285952,0.1430094019005838,0.9617405176932344,0.0059250464290919,0.4169667237673671,0.0127619834413893,0.0554846156929014,0.8565345563343899,0.0,0.0186093704206195,0.0220629595605014,,0.0,0.0348413230932821,0.4879393472662715,0.0,C=CC(=O)OCCOCC,2,2.129491121,1069.9999994352731
4256,0.4418334462137605,0.9363413309629692,0.0202735604426057,0.2510840803198066,0.499932784004601,0.0355865805740247,0.0113300958737716,0.0176011628185957,0.3485308393615028,0.4064616247044162,0.0781134656542333,1.0,0.490905335312389,0.3569740971008213,0.1823336137788713,0.9486406846199416,0.0173547595114042,0.5272000634396217,0.0183940661985237,0.048677497658882,0.856107583813372,0.0326045686563864,0.0178229976051244,0.2714892750329684,0.1744995903326182,0.0281109058844174,0.0348261408301154,0.4879648165518522,0.0,CCC(C)(C)C1CCC(C2C(=O)C(=O)c3ccccc3C2=O)CC1,2,1.969730003,3500.000001747779
4257,0.5890349602350515,0.7164960460533751,0.0356816247352481,0.1184586932094583,0.4558812513681863,0.0235816948864559,0.1356452948681482,0.0219259873412682,0.3490390474017716,0.3828452417539436,0.0075075814696544,1.0,0.7233138112625153,0.3574630773266549,0.2509781626293942,0.8493597183904765,0.0,0.4313244659261134,0.041461180654083,0.0265388823119662,0.8556606873763382,0.0167050473711174,0.0446789412225771,0.1205648131133145,0.0252452654658065,0.0106088868825269,0.1745016979655101,0.4880098324431186,0.2511752761413009,NNC(=O)CSc1cc(Oc2ccccc2)ncn1,1,3.0989912110000004,220.00000005409842
4258,0.4396365035314602,0.7391188472026822,0.016017735901344,0.3411899642431702,0.2991212361387174,0.0252681807945478,0.0106877421690165,0.0103867997195363,0.3543465752026088,0.3814706755539029,9.134120781371808e-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,1,2.59467662,279.9999997412187
4259,0.4397623729801472,0.9378633989706936,0.00365407074566,0.0145732081604677,0.4122136166122425,0.0111922302880862,0.1437324733699843,0.0129703562241715,0.3514750688133275,0.3148123578540225,0.0379647779658519,0.9222838286157972,0.6144734464769808,0.3572272778307664,0.1994268394317009,0.8231145850597547,0.0054260711863822,0.5214920839372914,0.0274528115515166,0.0772769142499285,0.8531459581825552,0.0125062767852494,0.0263474268171135,0.064841172515822,0.0145070877644708,0.0060459814369954,0.1749161022417925,0.4882764286682152,0.0,CCOP(=S)(CC)Sc1ccccc1C,0,3.782112479,43.000000044963144
4260,0.4413976387596903,0.7268657256704548,0.0067578534808685,0.2814539563198306,0.2991212361387174,0.0118621935246749,0.0076566951880785,0.0059087712177403,0.3491355195665003,0.2928923208963824,0.0482058353433089,1.0,0.463089744505385,0.3603370989259424,0.1282523216128264,0.9649648679212212,0.0,0.5204359093845441,0.0061313553995079,0.0539789362881981,0.8556382785009524,0.0146520146520146,0.0057965637942771,0.0554854058182344,0.0145070877644708,0.0157079205457417,0.0348050283871604,0.4880212251271906,0.0,CC1CCCCC1=O,2,1.754,1976.443770780853
4261,0.5742380118956605,0.747737605943615,0.0160494071537441,0.3350394932857408,0.372793614171671,0.0244962839219488,0.0109174480033893,0.0303981849843388,0.3490631824219359,0.3845844075458918,9.134120781371808e-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,2,1.856261175,2300.0000013120516
4262,0.4428595252290495,0.9379696441265972,0.0177200657178487,0.0307405996558181,0.3832072773265654,0.0448711045117825,0.2092172727619154,0.0227826732452027,0.3513464293709955,0.5256668507861928,0.0122735742534952,0.8362737347356533,0.9116057948782718,0.3640579788579231,0.3103642352567664,0.869822011701964,0.0159593407318772,0.5520082443563068,0.0196009410750525,0.0622072743309023,0.855046556624563,0.0,0.0541672461624015,,,0.0,0.5909052776461752,0.4881026831658361,0.0,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,1,3.156614166,265.5000001493352
4263,0.5761573813114851,0.7126888252078506,0.0187177101684514,0.3202655130025856,0.4250982103848758,0.0243535917590549,0.010912318888847,0.0215585277482126,0.3527253817575514,0.340805015111293,0.0194977253425604,1.0,0.6089987490459782,0.3572635781982899,0.2026573934439238,0.9500898248528064,0.0,0.3820403052566948,0.0169824536197266,0.0542193706370654,0.8535993507969,0.0167050473711174,0.0263634935686507,0.0916253772763384,0.0048356959214902,0.0119698092429866,0.0347567883363512,0.4882142057402978,0.1627860090214101,OCc1ccc(OCCn2ccnc2)cc1,2,1.6523299219999998,4860.0000035631
4264,0.5754847446236993,0.773298767252731,0.0566202814782557,0.2843807467840344,0.6330672243356343,0.0842937640921347,0.0660280778352115,0.0896795652622968,0.3488824166743056,0.4085299708925494,0.0965032060101193,1.0,0.6089757796956408,0.3566199799811093,0.202881924651708,0.9469823937451172,0.0119220905913562,0.3751154762830321,0.0513712038217704,0.2611975008480469,0.8566938782065661,0.0710186641172733,0.0764380618820801,0.5302742910316497,0.2069938921597053,0.0387153170064431,0.2040017988266185,0.487896241445633,0.1016093865039819,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)c1ccccc1,1,3.2958879110000003,369.9999997042628
4265,0.5747933650335406,0.9349722216283312,0.0115204180605316,0.2631095480703335,0.3804338412754929,0.0229536873580589,0.0091161038571117,0.0451710350784263,0.3470316356147151,0.3681722658678883,0.0197823962175663,1.0,0.521668148619413,0.3588569959168073,0.1075538091258409,0.9578569916630628,0.0,0.5155827466427347,0.0104523984842226,0.0811022328681017,0.8556462182910433,0.0,0.0192496517735527,0.0230484430189493,0.0145070877644708,0.0,0.0348051308364564,0.4880208015285866,0.1954926511977399,C=C(C)C(=O)NCCC[N+](C)(C)C,3,1.39192534,7515.000004324748
4266,0.4422712167421994,0.7434700922789278,0.0227755893822126,0.3287512709081298,0.4036222923391424,0.0371303743192227,0.012451875005279,0.0164210811358595,0.3473589531066401,0.4227182652133858,9.134120781371808e-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)ccc2c1,2,2.267684372,1015.9999999035792
4267,0.3443875662674394,0.9351995349959168,0.0,0.0221013560253315,0.2707471917108931,0.0,0.6409931206337922,0.0068288521817755,0.3418214475473191,0.356540568687934,0.0192265045274793,1.0,0.6391669325069643,0.3604377158406688,0.2588664444268064,0.4904549542539792,0.0066437909032682,0.6780732582959579,0.0,0.0,0.4328100152450867,0.0,0.0181319582159129,,,0.0,0.2040345798675236,0.7909242592727062,0.0,C=C[Si](Cl)(Cl)CC,2,1.7388253619999998,2830.0000018852675
4268,0.5745847863974582,0.9377223090411724,0.0233813020843642,0.2431324101081757,0.5161405634734301,0.0590267804788949,0.011012816300731,0.0669364164157317,0.3491271089380538,0.4114446968490775,0.1017895376606887,1.0,0.5411474746484876,0.3572155334439162,0.163773297625662,0.949888877271866,0.0058740282821991,0.4135809911299472,0.0212136994666043,0.0561790697707233,0.8565672806037374,0.1827950070444841,0.0329891091132541,0.2678048089201926,0.1401111639669332,0.1589615326860063,0.0348433008688394,0.4879312877385083,0.05635399986308,CCCC[N+]1(C)[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21,2,2.539840606,1040.0000009999962
4269,0.5762187382065329,0.7409054749816683,0.0082028543716225,0.2685761075840232,0.2764992474443263,0.0,0.135864759385504,0.0097176174564247,0.3490470701003664,0.3585046747692911,9.134120781371808e-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,2,1.705380895,2249.999997812779
4270,0.4428278833498229,0.9374270908843324,0.0344385280785447,0.0312689951586275,0.4831621318197594,0.0593343729800422,0.2092895808222573,0.0151180407385187,0.3493176015949611,0.5762355416835212,9.134120781371808e-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,1,3.612465217,142.00000014784558
4271,0.588016389725251,0.937763881172844,0.0268690987549238,0.2666425542486886,0.5281253568516467,0.0471633897729119,0.0112991346430418,0.0172570550086672,0.3489171376503255,0.4880682443364463,0.0185727532186544,1.0,0.6007696603693202,0.3571936023389799,0.2560528527108774,0.9497400532574756,0.0174709661445171,0.4114923156201757,0.024378154127979,0.024338748829441,0.8567409052295178,0.0722948354198821,0.0395930743597291,0.2287380243696798,0.0518971942087883,0.0339989063687017,0.0348472763417236,0.4879085468485059,0.0954042487904901,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,3,1.6982699369999998,7499.999995704601
4272,0.4422987694845282,0.7084151809623104,0.0140659949721886,0.2885161456098269,0.3145002426748513,0.0353011962482369,0.0053056373446251,0.0261332512556642,0.3473198069854737,0.3919818599159531,0.0295314241124171,1.0,0.5372881108321136,0.3624529344926846,0.1227423945211071,0.9753073339520588,0.0,0.4141968489095646,0.0127619834413893,0.061393305533338,0.8565612110862246,0.0,0.0180904520169678,0.0149057371868254,0.0072535438822354,0.0,0.0348414637277453,0.487938440527876,0.0,COCC(C)OC(C)=O,3,1.281053413,6919.000003725647
4273,0.573660788098463,0.9374183213503786,0.037839228805004,0.0248928969315593,0.3930783647738318,0.035508052294682,0.1391514651736791,0.0356193912658693,0.3494426023746851,0.4655050756366719,0.0285147803335563,0.8229037257682308,0.7008149945520888,0.3616725296092543,0.1308603977708669,0.841914353255914,0.0067472271147498,0.5907934836946929,0.0469424040516513,0.0537990565294276,0.8536862150636004,0.0,0.0424295475437233,,,0.0,0.1745771283342206,0.4881290465524563,0.1650722432224736,NCCCCCNCCSP(=O)(O)O,2,2.075328329,2036.999997742502
4274,0.4422526133392312,0.726820758841644,0.0147667214315406,0.2766131649554314,0.3203385613453064,0.0244962839219488,0.0075433540051649,0.0112589689847476,0.3473836150865083,0.3960710028961266,0.0474637397507181,1.0,0.511553798562162,0.3604553251816256,0.1359822208111755,0.9656466991994468,0.0059250464290919,0.5805718728127881,0.013397747885275,0.0,0.8556552039127778,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0222143542724669,0.0348385370648683,0.4879530566339337,0.0,O=C(O)C1CCCCC1,2,1.593906587,3265.000000879822
4275,0.4422727569693079,0.7457835098325346,0.0104119242265286,0.2772762657553043,0.4631779955983562,0.0235816948864559,0.0112590113079705,0.0060968568336358,0.349092527080363,0.3977235213578944,0.0978045206639859,1.0,0.4579877125762187,0.3569946305922779,0.1424154694817049,0.9487796909682256,0.0,0.4438774307873672,0.0094466694204486,0.0,0.8566129649009195,0.01366484520812,0.0126410373036574,0.1714342009679315,0.0847804887339965,0.0052359735152472,0.034839340059231,0.4879542661088187,0.0,CCCC(CCC)C(=O)Oc1cc(C)ccc1C(C)C,2,1.897501418,3500.0000023052717
4276,0.4435297215457283,0.7664683261655754,0.0199687246382549,0.2289930417621698,0.5696237196010426,0.0235625903194555,0.2091796533073312,0.0052246875684245,0.3490797052215582,0.4711431790087217,0.0365050688569554,1.0,0.5199308156802062,0.3565562375173171,0.2772313928855877,0.9465234814080556,0.0055838759325439,0.4069968580350962,0.0181174907059858,0.045456462793207,0.8580280322312123,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0360296921875336,0.5908965451611455,0.487773509470609,0.0,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,0,6.514735309,0.159999999918076
4277,0.4426959428841406,0.7279000290509485,0.0281319899443773,0.2778253974677749,0.5176430132784561,0.0706023924964739,0.0075307090843335,0.0522039270940157,0.3488887464811831,0.3973710833729409,0.1167534800811477,1.0,0.4952044042420037,0.360741761277551,0.1183224518952754,0.9670172575835682,0.0,0.4127531634827227,0.0255239668827786,0.0,0.8568932004368207,0.0,0.0382303336793968,0.1344839796726746,0.0166257686866178,0.0,0.0348650180182966,0.4878635257164266,0.0,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,3,1.604800138,10000.999998607409
4278,0.4399789654602895,0.5067453982125402,0.011662938696332,0.2909583784592106,0.2654883583347613,0.0243535917590549,0.0660242949197607,0.0312050895096385,0.3524258177424204,0.2866205094097308,9.134120781371808e-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,3,1.296062456,6299.999997421283
4279,0.4422708756050024,0.7141211611299413,0.0104119242265286,0.278973774404862,0.4582639066050724,0.0235816948864559,0.0115006491766948,0.0127756549743119,0.3252448516387849,0.4152806793499661,0.0788555612468242,1.0,0.4579877125762187,0.3565895943793964,0.1424154694817049,0.9468226015836472,0.0,0.4282332700830805,0.0094466694204486,0.0265811120099755,0.8565206963739616,0.0,0.0122893459849185,0.1291404371804646,0.0174582062349805,0.0,0.0348393091834693,0.4879542506917441,0.0,C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,2,1.7513733830000002,4899.999995575044
4280,0.439912933606468,0.7051417781485945,0.00365407074566,0.2804595954823537,0.3701882732071342,0.011719501361781,0.0070771831743442,0.0129117818656008,0.3527092730687442,0.2529111318852164,0.0951106864798923,1.0,0.4219174326533594,0.3610184043831251,0.1005285666929681,0.9684796285167716,0.0,0.4942697951464117,0.0033153140209407,0.0289035036829259,0.8533578963708193,0.0063445084526332,0.0066439847102298,0.0479456993406451,,0.0128254634190825,0.0347525708355863,0.4882404321234751,0.0,CCCCCCCC1CCCO1,3,1.356143184,7499.99999583173
4281,0.5747341576254537,0.7541168823968372,0.0165521882855955,0.3128827437910141,0.377222818653161,0.0,0.0116312554226125,0.0117168010879745,0.3527101092988051,0.337523616998916,0.0095658209163945,1.0,0.5163339811206057,0.3566610145444911,0.1935681899357091,0.9472140473544,0.0,0.5667975299230503,0.0150176900558538,0.0748073334105858,0.6064942525957532,0.0347879755715306,0.0125274162109107,0.1289529035994641,0.0345428495674741,0.0206685421606054,0.0175688904833622,0.5354173916560482,0.1965044571474127,NCCc1c[nH]c2ccccc12,2,2.413026078,619.000000542135
4282,0.57498564660204,0.9378630045595072,0.0211682733229082,0.0212428077819017,0.4369581564070758,0.0335766908642588,0.1429066240116944,0.0245134100203779,0.3513661353341497,0.4703507586788555,9.134120781371808e-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)Oc1cnc2ccccc2n1,2,2.477523193,900.0000003855004
4283,0.4426373087669188,0.7303728918483948,0.0208238484530572,0.2974896794722826,0.351893447193051,0.0471633897729119,0.0660274567172054,0.0265055141974393,0.3488293508871693,0.4504940737402801,9.134120781371808e-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,3,0.693,36208.53309076349
4284,0.4414719065565988,0.937857778341132,0.0104119242265286,0.0231720222389982,0.3957786156441754,0.02248664393561,0.1391716065335385,0.0187858298740258,0.3514603411792242,0.3702219979231059,0.0686389859456524,0.8928319333662736,0.5633397632014161,0.3619096969123411,0.1216141993251286,0.8416693743557758,0.0065219749053461,0.5217907567168766,0.0220577935022718,0.0521241966229232,0.8541549149220208,0.0,0.0264030943030403,,,0.0,0.1745770963657425,0.4881489367843765,0.0,CCCCOP(=O)(CC)SCCCC,0,4.591854345,6.099999995299677
4285,0.5769656114702035,0.7107703145596911,0.0094182386824758,0.3581722134675273,0.3385720945021622,0.0,0.0111559362827814,6.257541731269304e-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/c1ccccc1,2,1.493,4150.828224918605
4286,0.5815754831062565,0.7296061125940606,0.0256933035095706,0.2838972177764707,0.402805526271995,0.0356197964479831,0.010690204082054,0.0245674814940634,0.3473813171486106,0.4275118003229516,0.0090982735100735,1.0,0.6604829943919595,0.3574390859350589,0.2318757786159702,0.9509914644730768,0.0048868076169572,0.3833165499108866,0.0233113629424758,0.0530777646239325,0.9952011349810608,0.0197704806794818,0.0310181060245021,0.1044116429214279,0.011514283189158,0.0112819549522427,0.0349604362837362,0.485286450227386,0.090020348571283,O=[N+]([O-])c1ccc(OCC2CO2)cc1,3,1.415360699,7500.000008376841
4287,0.4429322822957036,0.7277497412741812,0.0171697777073972,0.2785508038997536,0.4106424960014281,0.0354438884111308,0.0089770419516006,0.012131138249959,0.3489148181451249,0.4191993536516422,0.0671547947604707,1.0,0.5152304521268286,0.3590983631737678,0.1556474179047399,0.9590947947586408,0.0,0.4768701776442315,0.0155780248199565,0.0,0.857332775349623,0.0246523367723394,0.0182527426841009,0.0818981162291214,0.0274166778706938,0.0138175164670302,0.0348667055813972,0.4879424234041081,0.0,CCCCCC=CCC1CC(=O)OC1=O,2,2.282181171,1097.9999994569891
4288,0.6090210970978374,0.739757234338026,0.0253013717611195,0.1184528441855711,0.4723157366269044,0.0118621935246749,0.1356451939307718,0.038892736746776,0.3491437124404383,0.3394228440095537,0.0368656455953057,1.0,0.6551919965156668,0.3574511062360254,0.1991139326533853,0.8493946068498136,0.0,0.5099879729044543,0.0320432463497422,0.1376013777519734,0.8556521173378734,0.0176865462444915,0.0466856453380336,0.1053024746403477,0.0105601190229257,0.0166658496803585,0.1745016988977979,0.4880206372108175,0.3055923027179036,CCN(C(=O)CCCSc1nnnn1C)c1ccccc1,1,2.785908983,499.9999995737289
4289,0.1195528083273533,0.7051376834217603,0.0,0.2738570521909682,0.382142839858776,0.0,0.3192245307455488,0.0068483962814825,0.3524254269887918,0.2427032695271396,0.115565838880383,1.0,0.4040582315462744,0.3265372170056532,0.0995857210889752,0.5145719873578948,0.0,0.7183520221334225,0.0,0.0,0.4304653209338134,0.0,0.0072430221423684,,,0.0,0.0015556877496606,0.7932734159539752,0.0,CCCCB(CCCC)CCCC,2,2.209300495,1125.0000004137014
4290,0.5769653710837976,0.5239758546933545,0.0094182386824758,0.3383809038438724,0.2363822512865371,0.0,0.0087468608658221,6.257541731269304e-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,1,2.465072438,278.00000030824685
4291,0.4405415588399088,0.9356428521019324,0.0109622122369801,0.0270369186130807,0.353764696077017,0.0328512176329117,0.6409655377623873,0.0305244111266983,0.3524213663738139,0.5144879890281921,0.0294430798286511,1.0,0.55652641869327,0.3613148857931149,0.1284367396427193,0.4909027822779964,0.00873915549145,0.4816818212043436,0.0099459420628221,0.1197523623178442,0.8539357390256994,0.0,0.0259869672670952,0.0129087470659252,,0.0,0.1399243068832738,0.4882608856720067,0.0,CO[Si](CC(C)C)(OC)OC,2,1.811670496,2750.9999979865956
4292,0.5740532360724562,0.748038152129226,0.0116946099487321,0.3324677688496752,0.4350486804865516,0.0235816948864559,0.0109287381106263,0.030898091307775,0.34176533726836,0.3848934564510651,0.0205244918101572,1.0,0.5423486023988993,0.3572527226843331,0.1714867747440272,0.950018790918812,0.0,0.3855267103660036,0.0106104416228156,0.0572634389105794,0.855670930848869,0.0094099417609976,0.0195601658828572,0.1194424403234233,0.0345428495674741,0.0060459814369954,0.0348068852835036,0.4880100421129593,0.0775240359730201,C=CCOc1ccccc1C(=O)N(CC)CC,1,2.856051854,325.0000001048674
4293,0.6024125222226056,0.7304646362610412,0.0333498287772917,0.2699497538592367,0.4224236661977563,0.0231092936466027,0.1358644829072953,0.0294095806685282,0.3472676187549092,0.5100453630628937,0.0097486974477096,1.0,0.7829215207780601,0.3591401604663524,0.2338748191248389,0.8453300215198084,0.0048868076169572,0.4367799503395731,0.0417844507102961,0.0616637058756298,0.995201276663288,0.0213732616280705,0.0503037561882594,0.053466224400657,0.011975337097903,0.0089383658939917,0.1745121576011706,0.4852855902538804,0.3112777455064697,CN(C)C(=S)N=NCc1ccc([N+](=O)[O-])o1,2,2.509220449,750.0000008529086
4294,0.575899852772155,0.9423335310634612,0.0414180803262138,0.0312126020894176,0.5349539448652281,0.0326887160952503,0.1359441758455252,0.0479778667851864,0.3468061402233116,0.4266976880967766,0.0162303127096417,1.0,0.7848322260095478,0.3586774723990771,0.3009096975212132,0.8448911655728221,0.0218094000503364,0.533097130640537,0.0507318474883712,0.0850512235748803,0.8557246798752395,0.0574883442509235,0.0719033678408841,0.1905642530288398,0.1455713269802666,0.0744140040347021,0.2040017986141598,0.4879326738129143,0.2222347834171293,CN1C(C(=O)Nc2ccccn2)C(=Nc2ccccn2)c2sc(Cl)cc2S1(=O)=O,0,4.174087926,29.999999993353626
4295,0.5755144246116715,0.937634520211141,0.0074427443140204,0.2633353418054903,0.5013552405195486,0.0113203362782577,0.011976384159449,0.0226243784876666,0.3540958644795242,0.4403513379291202,0.038731355634728,1.0,0.4718996083239432,0.3565406801879927,0.2107519087127817,0.946613805870448,0.0,0.5611059439049348,0.0067527522853396,0.1744046919088845,0.6128660083774154,0.1130613562742218,0.01396944446976,0.2412025546323082,0.1008112377427756,0.0628607601590834,0.017642690472193,0.535230533309962,0.1095620220469049,Cc1[nH]c2ccccc2c1/C=C/C1=[N+](C)c2ccccc2C1(C)C,2,2.10975068,2449.9999983111793
4296,0.5736027716703755,0.75818482164968,0.0275381539618757,0.2936308476994195,0.4656583888508897,0.0371303743192227,0.0660692878381119,0.0164210811358595,0.347301759524712,0.4032150252322029,0.0095658209163945,1.0,0.6972615826632667,0.3572221347323734,0.2876037844785424,0.9499719696822808,0.0059250464290919,0.5810085482093019,0.0249851834557568,0.024880933399369,0.8556548242267981,0.0284660665433269,0.0357778935830785,0.192287371324608,0.1111554186966861,0.0105804675147421,0.2040105784524972,0.4879407945995503,0.0645824649829103,O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl,2,2.605625161,774.0000003149132
4297,0.3447335969385139,0.7395709601826661,0.0,0.2961958062217819,0.3209050782801613,0.0,0.0660688846458488,6.257541731269304e-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,2,1.826698248,2400.0000010477424
4298,0.4395919365622349,0.7430516263490147,0.016017735901344,0.2643327123637849,0.4832870133329643,0.0252681807945478,0.0115164085832297,0.0103867997195363,0.3524355563542354,0.3407455902309514,0.0671547947604707,1.0,0.4662245766021149,0.3569555213058625,0.1720309151519962,0.9485920401776968,0.0,0.6048631686186123,0.0145327849715342,0.0258894014028364,0.7123652629700915,0.0231113592555256,0.0117153480825805,0.3110660045129156,0.0770862049367514,0.012091962873991,0.0347446817742612,0.4882607461240771,0.0,CCCCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1,2,2.414138817,1150.0000012460732
4299,0.5732570538714776,0.7069455370200157,0.0207129990696569,0.3890622318200022,0.204328640270571,0.0235816948864559,0.0004381157945466,0.0134093286254647,0.3472448454013674,0.4626139314505066,9.134120781371808e-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,2,1.3702990819999998,3199.9999971923085
4300,0.574228849199659,0.7058326074674958,0.0092915536728755,0.2885221063496558,0.2680811909648863,0.0126340903972739,0.0053053028267306,0.0372131100163038,0.3524415397288256,0.2562761337798511,0.0193148488112453,1.0,0.5206785708075784,0.362427232273927,0.080915975474244,0.975305050604482,0.0,0.5344968424692709,0.0084301646881341,0.0286317194552897,0.7118382435994397,0.0,0.0120873827575474,0.0129087470659252,,0.0,0.0347353323523843,0.4883122568427174,0.1752109396367638,CC(O)CN(C)C,2,1.823480965,1548.9999991249151
4301,0.4426004382621411,0.7500854654865728,0.0208238484530572,0.3109085087159219,0.4636040290728932,0.0471633897729119,0.0111515876136014,0.0254887345313112,0.3488873103488572,0.4364465151842038,0.0584224106444807,1.0,0.5230083675082043,0.3570628341677578,0.1698284444343655,0.9490914831061018,0.0118500928581839,0.4137629013437827,0.0188933388408972,0.0,0.8568403526484292,0.0084593446035109,0.0249859471477658,0.1542162874565679,0.0575264994862477,0.0060459814369954,0.0348577743847945,0.4878635238563668,0.0,CCCCOC(=O)c1ccccc1C(=O)OCCCC,3,1.60643192,6889.000006147399
4302,0.4417967844693979,0.7559531655538579,0.0215245749124091,0.3254513686206754,0.278731079041473,0.0126340903972739,0.0107407398226697,0.0052246875684245,0.3482475045959682,0.5070432131965459,9.134120781371808e-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,0,3.378694745,41.000000037081676
4303,0.5736994416805572,0.9376374915507624,0.0219323422870603,0.0221520621129494,0.3515451477567154,0.0343488374602849,0.1408306157926456,0.0261611028353569,0.3489665873661751,0.4083617457563446,9.134120781371808e-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,2,2.156823653,1500.0000012289083
4304,0.5756371600514487,0.7401179380178133,0.0061758942180169,0.3119405988796334,0.4057705757569021,0.0,0.0112005753958477,0.0307629506335071,0.625425344342715,0.301909128395711,0.0190403006249754,1.0,0.5049650571239144,0.3570311097462734,0.1963771926343359,0.948996012507992,0.0,0.4776847452400963,0.0056033476410265,0.085352973795941,0.7179285891422628,0.0284042631115519,0.0142180665596785,0.1510536868196635,0.0239506741958061,0.0214365375398945,0.017651638685174,0.53528425990535,0.1911633586429686,c1ccc2c(c1)CCN1CCN=C1C2,1,3.491963685,59.99999998558976
4305,0.5765180132722889,0.9349793364387072,0.025127179872919,0.269626846421314,0.4570034885377882,0.0118621935246749,0.0095313341960447,0.0211200973845766,0.3489017173568657,0.4465630991301964,0.0491308074672149,1.0,0.6123709832450348,0.3584701804362544,0.1978653563774902,0.9563959795721736,0.0113612389009357,0.4698200388117408,0.0227977227420484,0.0762506896447794,0.8558591854573948,0.0276419261339603,0.0325037733504434,0.094856539227926,0.0668855020008918,0.0078247811925409,0.0348151305386407,0.4879704980333105,0.204945783815477,Cc1cccc2ncc(C(=O)NC(C)(C)C)c(=O)n12,1,3.015877582,249.9999998213784
4306,0.4427732515039313,0.9392090990265556,0.0638215324927254,0.2524362909925797,0.6423458244085675,0.1328582554473507,0.0095324794285035,0.0988086045217785,0.3471488703621624,0.4053023660943669,0.2944009562249659,1.0,0.5057201538455035,0.3590430756170163,0.1381888585261869,0.95871578449537,0.0762634469363917,0.4971657285240671,0.0579048508467879,0.1316471404967074,0.8561455041486211,0.1056492984393187,0.0690667060524433,0.344341198180026,0.3641824532714835,0.0531743453209043,0.0348814982137947,0.4878918531373307,0.0,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,0,4.616511279,18.500000000537604
4307,0.5890215634409774,0.7043757117239672,0.0150636394227914,0.2829939308941324,0.3327143809122251,0.0,0.0072459266939745,0.006170181927118,0.3524241996907309,0.2150408107941639,0.0680797668843766,1.0,0.4516183269953444,0.3607513035795633,0.0790390110326216,0.9671999181391656,0.0,0.6975940357364547,0.0136671395987859,0.0264315859727644,0.5714442632771023,0.0,0.0117521186696106,0.042623743686067,0.0036267719411177,0.0,0.0183507421036412,0.5299747872980269,0.2212118119769173,CC(C)CCCC(C)NN,1,3.125728193,108.00000008005512
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4313,0.4415099199299002,0.937854760665345,0.0104119242265286,0.0188955093701042,0.295765875021368,0.02248664393561,0.1406101505249691,0.0198974903568895,0.3512769620635886,0.4014747347481879,9.134120781371808e-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,0,3.821087541,25.9999999790035
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4316,0.4421557586883473,0.9378642637769145,0.0140659949721886,0.0300073628818357,0.3684224545603348,0.0336788742236962,0.1357858260143013,0.0253081867370363,0.3418013966388298,0.441141632537108,9.134120781371808e-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,2,2.371778504,990.0000005795349
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4321,0.4437644587918685,0.9378678982296724,0.0296799224054316,0.030739530473978,0.5116303330710252,0.0557996044339642,0.1357306059297505,0.0242914070709082,0.3489656383064295,0.5707105497522238,0.046609787001216,0.8181823106763233,0.7164111339225429,0.3565310734359429,0.2501162294626556,0.8698209692550044,0.0240230122960822,0.4081664719650055,0.0304520392952712,0.0501023048547095,0.8581007732352954,0.0295157405124193,0.0632915682006469,0.1408449601885571,0.1060616138674381,0.0080127677993056,0.204019381234201,0.4877339310541492,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCC(C)Cl)OCC(C)Cl)ccc12,2,2.810713433,686.0000006335803
4322,0.110696984456307,0.4710115853319995,0.0,0.2714226121130101,0.0971598494714073,0.0,0.1355727888761743,0.0058780490671669,0.3489240652223701,0.1684403517565874,0.0103079165089854,1.0,0.4771253656527126,0.3637770114230834,0.1150311753137374,0.8507807997617717,0.0,0.766828320800536,0.0139365313122968,0.0,0.2870375822589914,0.0,0.0053280179848159,,,0.0,0.1744982594610986,0.7962032793754379,0.0,CCS,2,1.959565907,681.9999997673323
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4328,0.608939142473292,0.7597660758127183,0.0399809972485599,0.3055678421423236,0.4891285844060109,0.0362157852837298,0.0112268900706812,0.0385983098442244,0.3473331219016191,0.3787503656117078,0.0678968903530615,1.0,0.6258391720713155,0.3570136847867146,0.1816190173823318,0.9488011263101696,0.0,0.3803815879149336,0.03627449219662,0.0524282837148027,0.8556573324843783,0.0209553208167979,0.044898897185399,0.1744195890680006,0.0749905512110429,0.0079759190435072,0.0348085299997858,0.4880051919243091,0.2168724904471921,CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O,2,2.69002833,649.9999992739188
4329,0.5815753125636498,0.740440303910994,0.0318454442882875,0.3361334715102813,0.3730193248144351,0.0366770776463699,0.0109244645498689,0.0165561746897026,0.3418197001432949,0.4353674089588481,9.134120781371808e-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,2,2.3204816480000003,798.9999993712794
4330,0.5825757660552895,0.7390409244433025,0.0360498030443991,0.2598962434306158,0.3916680912161508,0.0606266353975958,0.0065301395999483,0.0484059041762167,0.3473424910455631,0.3895211851594931,0.0361190704168532,1.0,0.6829831089276884,0.3614259738722747,0.1912933475961296,0.970348736589704,0.0292837411658933,0.5033239309995212,0.0327077459097358,0.0,0.9952032384261034,0.0526132774166092,0.0439830328254837,0.0554854058182344,0.0575264994862477,0.0341798557491668,0.0350151763326949,0.4847918860677443,0.0963851602605376,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,2,1.978153252,2010.0000005490886
4331,0.4399109464302249,0.5110963913706209,0.00365407074566,0.3447898963353905,0.2654883583347613,0.011719501361781,0.0115689966793064,0.0134201716986649,0.3250790912604955,0.3253079632878443,9.134120781371808e-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,2,2.242060852,539.0000003369192
4332,0.5732456330149247,0.726440476335676,0.0250677962746689,0.2684471572819598,0.269368765127937,0.0244962839219488,0.1355727932114151,0.0231820491444072,0.3473126652411358,0.4154718705323513,0.0090066018551187,1.0,0.7486528021960762,0.3625395986438844,0.1696831239440773,0.8507848537025741,0.0119220905913562,0.5843494526018908,0.036680375711643,0.0251673370741379,0.855655127585042,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.1744982614412696,0.4879530013141975,0.1516380878192574,N[C@@H](CS)C(=O)O,2,1.806901045,1889.9999997544658
4333,0.5743674158089125,0.9381543677356762,0.010574239395079,0.2414879656528504,0.5296103508851008,0.0126340903972739,0.0104441923090746,0.062014344490443,0.3528056708938965,0.2776882431610887,0.12371700213695,1.0,0.4650387284517809,0.3579504131703117,0.1238407314072546,0.9534857997348868,0.0,0.5306642933133773,0.0095939368905012,0.0264315859727644,0.7121980180123472,0.0858063227990809,0.0195811798672854,0.2740753008182026,0.0729140408028952,0.0785307989750748,0.0347353825302021,0.4883120429232717,0.0920723664688361,CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C,1,2.91744964,469.99999948631375
4334,0.5747668843120681,0.9349715049673216,0.0104119242265286,0.2631825160175854,0.3331273529208276,0.0346731887198399,0.0040618621753568,0.0452966386740398,0.3472796716765715,0.4001076669149779,0.0103079165089854,1.0,0.5479530883725604,0.3635587030918082,0.1007565542442318,0.9801440845703694,0.0,0.4170192822542216,0.0094466694204486,0.0302896683678868,0.8565170286495506,0.0,0.0189761152695056,0.0105399478433887,,0.0,0.0348392816467691,0.4879543032792902,0.1312285944263143,CC(=O)OCC[N+](C)(C)C,2,1.767037068,2500.000002526214
4335,0.3445533947680037,0.4779311584761416,0.0,0.3040389498220834,0.0971598494714073,0.0,0.0660267055418745,6.257541731269304e-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,2,2.096903064,500.00000027718005
4336,0.9965242464980352,0.9380221963627128,0.0234842336546645,0.2565267010974293,0.5436211187999102,0.06788825373661,0.0660279146483282,0.0123403846090867,0.3253531260880833,0.4772237267139464,0.0386450887513343,1.0,0.6852998360961179,0.3572319505376739,0.2582198706246528,0.9499383935903102,0.0402321334759201,0.4115073713201868,0.0213070885939548,0.024338748829441,0.9966195017109066,0.1439039721915758,0.0477040180567805,0.2428193706721668,0.1102021534088252,0.1618105179715937,0.2040017909431493,0.4131881165908252,0.0351456385089622,CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.90488549,56.00000003795002
4337,0.4423444085530947,0.7521987818003619,0.0251786456580692,0.3225593739675496,0.4684425786292673,0.0480779788084048,0.0116170319057763,0.0171051647851753,0.3472833874080748,0.4037709905631882,0.0193148488112453,1.0,0.5477532620785761,0.3568511091596164,0.2673230018255416,0.9480554082066504,0.0059250464290919,0.3862069810429036,0.0228444173057236,0.048677497658882,0.8558546556963901,0.0241425808718403,0.0241853950208812,0.2686317019907382,0.1113046304522762,0.0112819549522427,0.0348457151769612,0.4879093899647625,0.0,O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O,1,3.387176186,110.00000008861973
4338,0.5732451473083844,0.7033589340421156,0.0139551455887883,0.2839659518299968,0.4382275618640963,0.011719501361781,0.0074279269681901,0.0200361680415343,0.352424071734993,0.2421791992761097,0.115269288895966,1.0,0.4415537506781,0.3607205348037725,0.0895417089107101,0.9670378926412136,0.0,0.4931158805780865,0.0126614105350119,0.0578070073658518,0.8532393550319131,0.0,0.0122563159920579,0.0290646233989538,,0.0,0.0347525629516779,0.4882403333085052,0.0593145532496325,CC(C)CCCCCCCCCCOCCCN,2,2.535651875,750.0000003395224
4339,0.4422722384402948,0.7139303997440285,0.0104119242265286,0.3247381087777196,0.4357525960040398,0.0235816948864559,0.0111870073987099,0.0060968568336358,0.3491467874539649,0.4025890218098489,0.0197823962175663,1.0,0.4987154224890489,0.3572190890215092,0.2296855101147296,0.9498787439217484,0.0,0.4439748268292638,0.0094466694204486,0.0,0.8566103522296459,0.0188507852378826,0.0126092818961557,0.1630726629784415,0.0252452654658065,0.0130272794573251,0.0348393251515962,0.4879543134200784,0.0,Cc1ccc(OC(=O)Cc2ccccc2)cc1,3,1.47957531,7500.000003021945
4340,0.9956564270595212,0.7303228907204828,0.0093232249252756,0.3083039359736787,0.4979982855281288,0.0227245460207992,0.0111082584443071,0.0439419983776182,0.34915968040903,0.3482258969368371,0.0190403006249754,1.0,0.5686481594509397,0.3572292760811111,0.1975050409269225,0.9499262342302472,0.0,0.4758512970405968,0.008458899804242,0.1918360949353306,0.9951926123782618,0.0261458908480025,0.0266001322934885,0.181012205465693,0.01864013231114,0.023910046043917,0.0608287819401226,0.4132595759486714,0.1165267468823017,O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1,2,2.773407419,549.9999993859219
4341,0.5958498642282575,0.715823562030695,0.0150636394227914,0.3434870255667794,0.3004116429590775,0.0126340903972739,0.0081338122112266,0.0151116332820453,0.352683669048171,0.3312470585915229,0.0202398209351513,1.0,0.6427417031325725,0.3597176553879825,0.1663594084848004,0.9624083828832698,0.0,0.4910234753978487,0.0136671395987859,0.0271096853185327,0.7341767296864836,0.0146520146520146,0.0193370594592232,0.0213118718430335,,0.0123853630920276,0.0347353362778843,0.4883121882612354,0.3203762399644971,Cc1ccn(CO)n1,2,1.832245624,1650.000000519925
4342,0.4396881385065967,0.935192583590578,0.00365407074566,0.0249889495887108,0.2707471917108931,0.0109504058776372,0.6409830585435321,0.0212208728013253,0.3524658694710765,0.3183587788438404,0.0194127084299832,1.0,0.6279282986612231,0.3673312845284238,0.1716624665978781,0.4902352149776371,0.0082557247140177,0.4531473889030897,0.0033153140209407,0.0551791398313223,0.8531282517471732,0.0,0.0185946185520653,,,0.0,0.2040017819030657,0.4882901544062493,0.0,CO[Si](C)(C)CCl,2,1.965891256,1500.0000017170012
4343,0.5752626480614993,0.9377750541700076,0.0322334171301886,0.262757245506494,0.5179706200145215,0.0362157852837298,0.0117704646885801,0.0209140110238597,0.3488760634881754,0.4407160554914436,0.047453617061982,1.0,0.6127182829892746,0.3565816424836476,0.260131104509428,0.946951291010807,0.0114845687697843,0.419336755113357,0.0292451644187424,0.0722409202016254,0.8565913778131102,0.087916774731367,0.0390651413363053,0.292413919408697,0.1738975603272722,0.0350817486773451,0.0348465687671636,0.4879091737015758,0.1056971393923834,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,1,3.357334358,152.99999989029095
4344,0.4426555131141807,0.7567216445425465,0.0455511787644252,0.3292248973137786,0.3356353979242673,0.0742607486384455,0.0086393834627961,0.0327795868544063,0.3468406305500508,0.5189091329692029,9.134120781371808e-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,3,1.392,6004.364884384221
4345,0.5740476377540922,0.7546485579032459,0.0085908272135236,0.2849660829765841,0.5167237032557471,0.023439002723562,0.0116507623612694,0.0210529477076623,0.3524454193064686,0.3528827946148263,0.0184810815636996,1.0,0.517219778092538,0.3568908193390724,0.2188256397090147,0.9482946819997996,0.0,0.3747134620470422,0.0077944002442484,0.0778514016840998,0.8537551863776073,0.0390496578112422,0.0203027904520192,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.0347669237935096,0.488171594845413,0.0554004714785746,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1OC,2,2.538375139,1000.0000009791106
4346,0.5749834835594674,0.7490268158213912,0.0169639145667966,0.3276051428587956,0.4183485224576878,0.0118621935246749,0.0107649076586069,0.0159852298733252,0.3491780757564011,0.3787472370966182,0.0095658209163945,1.0,0.593374546384059,0.3573513981648286,0.2887854971236501,0.9507974946015976,0.0,0.5140674447567173,0.0153912465652556,0.0280895348853616,0.8556427807244965,0.0379818639085195,0.0197811822644053,0.1575501997881433,0.0737783374074686,0.0151794047931847,0.0348050549915396,0.4880210750520309,0.1738689077215046,O=C1CC=Cc2nc3ccccc3nc21,2,2.060994541,1705.0000000931655
4347,0.5748642003608173,0.9378812286691228,0.0233140006730141,0.0242834128490586,0.3686341542655977,0.0351207343328839,0.139154807051904,0.024697681564945,0.3513512087939071,0.4520211044426768,0.0205244918101572,0.861108915084351,0.7290634267370875,0.3612047537386336,0.1587648821335026,0.84173534907087,0.0066715834648809,0.5451234126396509,0.0337637614266984,0.0569930385682876,0.8541546053730192,0.0,0.0374984504896644,,0.0145070877644708,0.0,0.1745780042355751,0.4881193858967282,0.1014821758911482,COP(=O)(/N=C(\O)C(C)C)SC,2,2.625771202,500.0000003198031
4348,0.4401093139569927,0.7399400725137937,0.011662938696332,0.3276162953578205,0.3729123903357624,0.0243535917590549,0.0110102035571787,0.0124118755421647,0.3417751965792095,0.3811588359156266,0.0095658209163945,1.0,0.5163339811206057,0.3571988189647996,0.1900615128184775,0.9497411467640888,0.0,0.3803548018397213,0.0105817065067078,0.0,0.8535891088902606,0.0144410045370474,0.0121350782983591,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347612889945981,0.4881968747536064,0.0,C=CCc1ccc(O)c(OC)c1,2,1.812606663,2527.9999981986825
4349,0.4394216409071716,0.7055941134504594,0.008008867950672,0.2718472968083178,0.3204701572930655,0.0126340903972739,0.0078610838000841,0.0119034857091006,0.3526854176191278,0.2420399972454545,0.0482058353433089,1.0,0.4379473440926377,0.3601861597916157,0.1026018572902611,0.9644135720062378,0.0,0.6931555583526037,0.0072663924857671,0.0289035036829259,0.7110144084234875,0.0125062767852494,0.0057393292849552,0.0851659693582735,0.0048356959214902,0.0181379443109865,0.0347353014970285,0.4883122886221577,0.0,CC1CCC(CO)CC1,2,2.161486572,883.9999993570985
4350,0.5750424930337468,0.7539520518158354,0.0246283576476177,0.2952940449635615,0.5143348574610305,0.0354438884111308,0.0660275122593059,0.0505895732932396,0.3488800980534381,0.4691218966228958,0.0092811500413886,1.0,0.663664607761151,0.3569987032631347,0.2448148121423777,0.9488509428396869,0.0180931687805785,0.4639293339945349,0.0223451446633501,0.1631458571461484,0.8566377230007858,0.02037129732032,0.0449476271562718,0.2309337682450995,0.1483770957291805,0.0122172715355769,0.204001788589094,0.48791104468549,0.149550087185519,CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,2,1.968277427,4000.0000025241743
4351,0.5777926739878938,0.7464702402637455,0.0205110948356064,0.2967452734791059,0.4497092614746052,0.0111906166149052,0.0660273787440322,0.0153518278171734,0.3548288057706935,0.3878380203797548,9.134120781371808e-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)no1,3,1.536019448,7500.000007252019
4352,0.5744326066909682,0.9363816480846904,0.0756784576100081,0.1159541933067604,0.5605413537351132,0.0845791484179224,0.1356455278560948,0.0809385123794107,0.3468394752682021,0.4281979871509092,0.0805942736877248,1.0,0.7020244463472806,0.3572321154410132,0.2057560871992184,0.8493472104081888,0.0634126038863868,0.5200710253167387,0.0777500404087569,0.0207670701090875,0.85635986128354,0.1396502069379092,0.0801957083430748,0.1761923232961008,0.2270203098365395,0.1424450162881635,0.1745017057732976,0.4878889287606854,0.1818791624702179,CNC(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1,3,1.79023413,7999.999993985378
4353,0.5755041644985106,0.935198743944792,0.0133098438211365,0.2601525331556728,0.4745865072942339,0.011719501361781,0.0112415330818939,0.0258725069857828,0.3524273196248722,0.3365959780886757,0.0689135341319223,1.0,0.5046486303188719,0.3570204050180582,0.147156795728848,0.9489388328893918,0.0,0.5067815002446427,0.0120759325443149,0.1098562105138165,0.8533601660429018,0.0248113651717811,0.0200731859007454,0.1617858309995371,0.0556857392195269,0.0121296329047162,0.0347526054159594,0.4882402589689389,0.1208086673421717,CCOC(C1=NCC(C)(C)CN1)c1ccc(C(C)C)cc1,1,3.117625278,219.99999983196795
4354,0.4422704353294699,0.7069587368864015,0.0104119242265286,0.3202541489172326,0.3318543912398896,0.0235816948864559,0.0088271035441067,0.0127756549743119,0.3473369161609428,0.3914731892605053,0.0394734512273189,1.0,0.499055807033069,0.3591705996720771,0.1308306214778949,0.9594537934742864,0.0,0.4103316681984739,0.0094466694204486,0.0302896683678868,0.8565170315816049,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392759698851,0.4879543779336458,0.0,CC/C=C\CCOC(C)=O,2,1.851863492,2000.0000021471578
4355,0.4399108501806859,0.5081305070331915,0.00365407074566,0.3421797532640138,0.2654883583347613,0.011719501361781,0.0083067012926099,0.0134201716986649,0.3415600831135748,0.2708909504175474,9.134120781371808e-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,1,2.486718201,320.0000000251538
4356,0.59596232211341,0.9368266611380416,0.0283220174587778,0.2666023831412051,0.5233265262848527,0.0460870040075247,0.0660694939851879,0.0406861633553023,0.3528719099284226,0.406045392288438,0.0567350975505118,1.0,0.707864515130518,0.3567606461314074,0.239322854298305,0.9474519897668756,0.0057442031551818,0.3790751315467854,0.0256963775794256,0.0455362232165648,0.8558324395171839,0.0780986549907057,0.0596504520485288,0.1865124238068356,0.0856223703230987,0.0334125268629522,0.2040105840711425,0.4879859163536303,0.1436717128618241,CC(C)OC[C@H]1CO[C@@](Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.615184894,999.9999989245341
4357,0.5736074396977304,0.937862850467837,0.0292404837783804,0.0307410753445371,0.4201347525785393,0.0567332980364574,0.1357304815831171,0.0270244273261788,0.3490704545667265,0.5697341742377834,0.0205244918101572,0.8320373104066218,0.7462686455806687,0.3592183267406642,0.1809788411266635,0.8698214121061719,0.0136280779575596,0.4661070468706056,0.0300533395592751,0.090838993786192,0.8558023995164742,0.0,0.0497412752272046,0.0134256379738498,0.0345428495674741,0.0,0.2040017865797925,0.4879583166502775,0.0746589281785193,CCNC(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,0,3.866,36.981874921100314
4358,0.5735984528593157,0.7282952875534151,0.004762564579663,0.2909182377524615,0.3856652126386926,0.0,0.0109508653124291,0.006678571760182,0.3526678194224595,0.2893919498307953,0.048388711874624,1.0,0.4416789113342063,0.3572400917755246,0.1392228239840463,0.9500227401356052,0.0,0.6041424710758276,0.0043210430847147,0.0264315859727644,0.5763303354187446,0.0051802694592421,0.0065766509351428,0.0822734927151941,0.0145070877644708,0.0069812980203296,0.0174592167453726,0.535691999411247,0.0952255707445418,CCCCNC(C)c1ccccc1,1,2.692384189,359.999999891336
4359,0.3458215448293444,0.7500518667742214,0.0,0.2558863095032477,0.4476474713270068,0.0,0.0663124042516724,0.0049514880978393,0.352883052042266,0.3266723366930665,0.0159600610977008,1.0,0.5578543145596327,0.3569823331566505,0.327423236538047,0.948619258419692,0.0048004116184471,0.6029987492639406,0.0,0.0698350027504795,0.5934619426416329,0.0231113592555256,0.0231567154341596,0.2174708816674092,0.0947899944149648,0.012091962873991,0.2040304974117955,0.7853500625449632,0.0,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,3,1.63015114,7500.000004719128
4360,0.5741570585207441,0.9354326456862828,0.0257606049209208,0.2683579646068574,0.4661373861948843,0.0588828911346929,0.0107076679021661,0.0301213559821489,0.3472424146663315,0.4720297034887286,0.0487549317158487,1.0,0.614543317818293,0.3574375165719847,0.1980965617176822,0.9508634328409388,0.0176556469590065,0.4191569313398814,0.023372425064205,0.1195007245589503,0.8567799324077168,0.0517488247778285,0.0385716177535426,0.0818925105774307,0.056942298091203,0.0178620552442614,0.0348518622601509,0.4879041858276022,0.0642120354717948,CCC1(C)Oc2cccc(OC(=O)N(C)C(C)=O)c2O1,1,3.472930642,94.00000008887152
4361,0.4394218101132763,0.7109937330178039,0.008008867950672,0.3142879414647359,0.3502365945512978,0.0126340903972739,0.0098087379413146,0.0119034857091006,0.3524019332721018,0.2670098878158728,0.0496900265284907,1.0,0.4381044047802315,0.3583752905285857,0.1178610781917557,0.9555628513757238,0.0,0.6060345705667869,0.0072663924857671,0.0,0.7110148850325356,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353065946291,0.4883122720261929,0.0,CC(C)=CCCC(C)=CCO,2,1.535021105,4500.000004330631
4362,0.5769642537163959,0.4884415295041567,0.0094182386824758,0.2274235202926515,0.0971598494714073,0.0,0.2868959005466223,0.0162496028735326,0.3220544867382622,,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],0,4.025248502,9.999999996039136
4363,0.5774392105610613,0.9412363900929608,0.0556938973455531,0.0315731262850188,0.5175744158982395,0.0679899123434873,0.1359127771167144,0.0573164954204186,0.3467519801090166,0.4490977676939213,0.0175316273635084,1.0,0.7528435446096359,0.3572646711727339,0.2334177992120585,0.8463978968173212,0.0267196045658405,0.4086728612563715,0.0535407050879114,0.0308318529378149,0.8566979155284118,0.0215575211728791,0.0767928911737262,0.0837029807218528,0.079828248546726,0.0084794420240837,0.1745499619184539,0.4878709222154708,0.2351490365900404,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,3,1.721972106,7500.000008136691
4364,0.5758762972070917,0.9378649655434206,0.0211682733229082,0.0212422985953507,0.4543680372014382,0.0335766908642588,0.1429066541869968,0.0234966303542498,0.3515989935369572,0.4702663161696947,0.0599066018296624,0.8739029135689004,0.6903621168580427,0.3596724646346989,0.1719291908087944,0.8269888176172274,0.006668792743928,0.4666889167528689,0.034255850290045,0.1311900963567425,0.8541236908208667,0.0144410045370474,0.0465408394252792,0.0635954583760747,0.0217606316467063,0.0031415841091483,0.1748346636118368,0.4882695077666448,0.1339132211220082,CCCc1nc(C)cc(OP(=S)(OCC)OCC)n1,1,3.0667356530000003,260.99999979335524
4365,0.99565687735053,0.959869402439668,0.0399453670896098,0.2342288555880783,0.6101039219856869,0.083436615226478,0.010923338704368,0.0523551621571364,0.3488695141013984,0.4016840639925678,0.2371347934074573,1.0,0.5052340347747202,0.3575771887794831,0.1460371759510828,0.9515927842193028,0.0579660082768785,0.4195680407462079,0.0362421651909987,0.1013574721288205,0.995193338839421,0.110804599925244,0.0420042560557527,0.2893676162776412,0.0972940224621138,0.0747678556158967,0.0608288135567631,0.4132593419287338,0.0,CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1,3.301637583,314.99999980189597
4366,0.5743431654156466,0.5133468683515549,0.039652408004909,0.3190884529370295,0.4170727051215954,0.0,0.0039401704190273,0.0662225388460063,0.3524254231372969,0.232665645733362,9.134120781371808e-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,2,2.162071289,1600.0000002139366
4367,0.5735157109581304,0.937864168961562,0.0084166353253231,0.0154101707317655,0.4342682982990905,0.0111922302880862,0.1437080739561158,0.0133573699008581,0.3516303356075629,0.3414823343465859,0.0466971620818418,0.909848944730712,0.6455216809452049,0.3574733711611235,0.1853100900328854,0.823531418412251,0.005575679745917,0.5353914069667967,0.0317738546362313,0.050048270473507,0.8531463106803299,0.0063445084526332,0.0332983387868272,0.0443917105824327,,0.0069812980203296,0.1749161261581933,0.4882764118607174,0.0732513424685695,CCCCNP(=S)(OCC)Sc1ccccc1,1,2.9843862760000004,300.00000000146764
4368,0.5735996682763072,0.7683068881948868,0.0320394307092381,0.2834516547286603,0.5674603217893832,0.0470015930430176,0.0124990300118481,0.0384930746761916,0.349054849416296,0.4658681493745076,0.0382638082284071,1.0,0.5482649203125327,0.3561540497981749,0.2101312604174935,0.9445773538812964,0.0116425850292325,0.3753881568629434,0.029069161832582,0.1030727731394403,0.8580562679851628,0.0407350891183811,0.0383475250553334,0.4575245619171768,0.1955734778541836,0.0210400472566308,0.0348883880545034,0.487758197743784,0.0353400246389912,CCCCNCC(O)COc1ccc(-c2c(-c3ccccc3)c(=O)oc3cc(OC)ccc23)cc1,2,2.9764132610000003,500.0000002689607
4369,0.5752538436018912,0.7614449342724418,0.0180328193352995,0.1126173622235057,0.4764392634780473,0.0118621935246749,0.1358738673826429,0.0541457301856217,0.3488483376407358,0.4320830889330722,0.0097486974477096,1.0,0.7234609170906805,0.3574090771569535,0.2344180898097874,0.8449735790895555,0.0,0.4914997178262535,0.0265045527199583,0.1364996784949804,0.8558428444607858,0.0593261544482171,0.0462731920869352,0.1523362895339877,0.0546796674505108,0.0499467498359963,0.20400178888939,0.4879703609869197,0.1948583806276406,CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1,2,2.7067990980000003,640.0000004201631
4370,0.5751568788674006,0.7321213549984655,0.0306894435756843,0.1140734010321636,0.481670125033956,0.0471633897729119,0.1358732236303702,0.037142960201973,0.3485113063580559,0.5005181371747572,0.0103079165089854,1.0,0.685204637165764,0.3571938730935238,0.2324577869588645,0.8451121576702455,0.0117884279237596,0.4226342468634929,0.0379878234945492,0.0767787202343233,0.8567000971798809,0.0220989586662641,0.044992513559433,0.1352537344450926,0.0534730385728846,0.0241884628491329,0.1745125526739129,0.4879031135446394,0.1159834918576373,CCOCCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1,2,2.173213381,2150.0000015613355
4371,0.4413917477420512,0.93497665216796,0.0067578534808685,0.2026408082033136,0.2419520091259402,0.0118621935246749,0.2093928641823285,0.0085832799974594,0.3417984844211553,0.3740136023795019,0.0032532205743859,1.0,0.7179401516282651,0.363929493552205,0.5479993593595864,0.9777767807616032,0.0021269069909714,0.5413065943348978,0.0061313553995079,0.0,0.8546113704068125,0.0,0.0219915663907375,,,0.0,0.5909170503907829,0.4880213070979748,0.0,O=CC(Br)(Br)Br,1,3.448305843,99.99999989324911
4372,0.6030536282334837,0.9414260765070552,0.111320493279756,0.0320194571315453,0.6366841398767842,0.0768151076857966,0.1359585424884728,0.0314481511338973,0.344956645544108,0.4716023532421494,0.0145387629168595,1.0,0.7224528848551912,0.3559288273078145,0.2787943060580457,0.8461032165480703,0.0524471222811767,0.5339227395516357,0.1070203480540937,0.024880933399369,0.8553514275424096,0.0692045141123152,0.1128046937005063,0.5148498892761693,0.2739166094730493,0.0321631946824388,0.1745611029712127,0.4878236837961425,0.2125383641669564,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)c1,3,1.987113286,7599.999995832294
4373,0.5751891916155778,0.9378617425837806,0.0316316633345869,0.0307403279014766,0.4744242743712112,0.0557996044339642,0.1357305226316087,0.0180369844099845,0.3490327246822268,0.5271777531538456,0.030456396236323,0.8309790335865646,0.7467253689482197,0.357387003921971,0.2270941807550863,0.8698217646498488,0.0134780814926902,0.4260179354740027,0.0322228408254161,0.0485116829857878,0.8581290330863913,0.0484042062587787,0.0589906975054125,0.1005706184954806,0.0406773778846502,0.0165119767599663,0.2040017885255613,0.4877326318004612,0.0667301824389277,CCOP(=O)(OCC)OCn1c(=O)oc2cc(Cl)ccc21,0,3.981857422,35.000000013151414
4374,0.5742221433676071,0.9379617975132802,0.0306973613887844,0.2555728687993445,0.5091123716985516,0.0706023924964739,0.0079022422275848,0.100789616376166,0.3489077196472249,0.4457703772087,0.0370541652294952,1.0,0.6119212032822654,0.3601781531750168,0.1642995242386184,0.964184929074113,0.0172249343843868,0.4147235174464566,0.0278515112875127,0.2279693865024615,0.8569400386727681,0.0875630909429465,0.0534689459037395,0.1510398305857551,0.0338713682756883,0.0619938062429469,0.0348649242004836,0.4878636580833154,0.1108322483211673,O=C1OC(CN2CCOCC2)CC12CC(CN1CCOCC1)OC2=O,2,2.072376135,2999.999998531979
4375,0.4539171297688547,0.936780195614448,0.00730814149132,0.2681591555597497,0.464591586868411,0.0241847378744765,0.0112755912856102,6.257541731269304e-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)c1ccccc1,2,1.852178117,3800.0000000187247
4376,0.5756274841970825,0.7397110598149702,0.0061758942180169,0.2928133318045398,0.437157549971741,0.0,0.0660856499017171,0.0241469542906377,0.3526410769609156,0.3427197744759359,0.038731355634728,1.0,0.5946710688228142,0.3574446945372775,0.2150681752039002,0.9507641431523652,0.0,0.4777497983410361,0.0056033476410265,0.085352973795941,0.7186160350699852,0.0307832033890681,0.0258431928773947,0.1335250392966728,0.0349164124699611,0.0250985545021382,0.2040106036203676,0.535282459158874,0.1567887576631667,CCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1,2,2.106939412,2119.9999980455923
4377,0.4399136229345928,0.7300052864653426,0.00365407074566,0.2270823205552623,0.4654259942222088,0.011719501361781,0.209179444255608,0.0121294814454369,0.3524354168882127,0.3066780515759986,0.0943685908873014,1.0,0.4777764219356379,0.3570304210853991,0.1603750762049671,0.948979555134719,0.0,0.500470207884944,0.0033153140209407,0.0522213511292172,0.8533590848599215,0.0188198835219952,0.0124859607717268,0.209723701449865,0.0349164124699611,0.0217539019827372,0.5908965431085859,0.488240370161767,0.0,CCCCCOC(CBr)c1ccc(C2CCCC2)cc1,1,3.13266561,249.9999999718517
4378,0.5763213048768454,0.7438002797285027,0.0246600289000178,0.1125809458078074,0.4366890799210458,0.0237243870493498,0.1358806607562411,0.0220587149389771,0.3472788341359911,0.3913939037816805,0.0103079165089854,1.0,0.7376395802749424,0.3574127400525374,0.2808024593368666,0.8449864440715266,0.0,0.5370378282199977,0.0416048562346221,0.0302896683678868,0.8558194224584768,0.0349624134000897,0.0383874804010366,0.0960185515195729,0.0461562489979085,0.0327350975000441,0.1745175747224316,0.4879711999580597,0.1506174502291691,CC(=O)SCC(=O)/N=c1\[nH]c2ccccc2s1,1,2.823387818,400.00000013227475
4379,0.5747494567993654,0.7399398802741729,0.0166234486034957,0.1184465980979382,0.3605433610111396,0.0118621935246749,0.1356452276249096,0.0168877580134758,0.3491639902596982,0.3592474957809027,0.0075075814696544,1.0,0.7409841991595086,0.3586554342178973,0.2843684839599782,0.8493598759496997,0.0,0.5456499559612877,0.0241698245361972,0.0271096853185327,0.85564180720062,0.0248015434555316,0.0261191437740684,0.0664144256040311,0.0239506741958061,0.0164641374926988,0.1745016941598728,0.4880208229095256,0.2309029550852606,O=C1CSc2ncccc2N1,2,2.199454786,1049.9999990311082
4380,0.5749787241176103,0.711622385820905,0.010206061085928,0.3656460634228532,0.2987411711330998,0.0,0.0069199703001358,0.0101390340728975,0.3544878623437216,0.3208043982109927,0.0205244918101572,1.0,0.5477532620785761,0.3607011945594235,0.1837366804905151,0.9679600785362004,0.0,0.5153601423918182,0.0092598911657477,0.0542193706370654,0.7158305477958565,0.0146520146520146,0.0130755824958111,0.0365114503477506,0.0048356959214902,0.0036275888621972,0.0175933813647569,0.5353626767172573,0.3076544512811529,Cc1cnc(C)cn1,2,2.025402257,1020.0000007926657
4381,0.5748065855363087,0.7359594842413781,0.0243235218432668,0.2858112070229616,0.386337800820086,0.0237243870493498,0.0065599233604177,0.0370573367646621,0.348907545612383,0.408895725018888,0.0205244918101572,1.0,0.6297229907129358,0.361294775156554,0.1427057773859604,0.9698896774688792,0.0,0.5590989953247696,0.0220685691708122,0.0858951583658691,0.8558471601669462,0.0161929921688284,0.0319969402296811,0.0443917105824327,0.0140064392381388,0.0110509320906706,0.0348150770798446,0.487970991264543,0.293973188000915,CC(C)CNC(=O)N1CCNC1=O,2,1.723636248,3500.000003634991
4382,0.4414851274622287,0.726076566336229,0.0227755893822126,0.2966497150054077,0.2406707098182033,0.0371303743192227,0.0054140335789526,0.0225914894434716,0.3472496820034606,0.3945007253657008,0.0195893969975152,1.0,0.5845240895729156,0.3622903036289867,0.1437221208032383,0.9739999401317672,0.0119837555257806,0.5337220274120336,0.0206641403710421,0.0,0.8556384513324393,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.0348106611477059,0.4879984868039235,0.0,CC(=O)C(O)O,3,0.750498752,16000.000012041697
4383,0.5742300501111737,0.9379578848307032,0.0153486806943922,0.2568034520873282,0.4818802773544989,0.0353011962482369,0.0111063665046353,0.0519512653959314,0.3491358341305229,0.4023483630855109,0.0459795485655363,1.0,0.5322372747111155,0.3571633735557422,0.1551293308020883,0.9496328082030462,0.0053748415262029,0.414099047985806,0.0139257556437563,0.0286317194552897,0.8565402163168442,0.0279524919162462,0.0257566844840397,0.1123876579782262,0.0072535438822354,0.0341882144868094,0.0348414016048941,0.4879391824987661,0.0564483680999779,CN(C)CCOCCOC(=O)C1(c2ccccc2)CCCC1,2,2.381090908,1269.9999998082337
4384,0.1111927962539407,0.5120541971252168,0.0,0.1186747040970816,0.1207584510819728,0.0,0.1356495487467326,0.0116935227170212,0.6783291681542305,0.2139882102683744,9.134120781371808e-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,C1CS1,1,2.5286061930000003,178.00000013921976
4385,0.5817141359850313,0.7547468723359518,0.0448464933985233,0.3324747498942188,0.4004295114480892,0.035762488610877,0.0055071051462043,0.020854084178623,0.3468392948480232,0.4735844446384862,0.0098403691026644,1.0,0.7545270865128632,0.3620246002604519,0.2167012894241245,0.9741982117504998,0.0109348699261143,0.4232044521987511,0.0406889244086851,0.0,0.9952012706850322,0.0283168598601346,0.0495423385732308,0.0391450452989252,0.0140064392381388,0.0138676231819384,0.0349615235922048,0.4852860103035972,0.350771916713925,Cn1c([N+](=O)[O-])cnc1COC(N)=O,2,1.769885357,3399.9999975906444
4386,0.9956566348836746,0.938669557291026,0.0338882400680931,0.2575672976676099,0.5345919540147694,0.0597122281771281,0.011055426643257,0.0706484087407032,0.3491291031010053,0.4099719017333249,0.0838673447111238,1.0,0.6349452032335561,0.3571812751709527,0.1814909426117082,0.9496841879323382,0.0168314693451328,0.3823995572854372,0.0307465742353765,0.1383234420806718,0.9951931034671112,0.0901434517942061,0.0519349818699468,0.193415743222962,0.0532989092364614,0.0382834106142928,0.0608287945561298,0.4132594417209921,0.1397363272870172,CC1(C)CC2(N=C(O)N(CCCN3CCC(O)CC3)C2=O)c2cc(F)ccc2O1,2,2.715864124,780.0000006708128
4387,0.5768354297641907,0.7498501793725992,0.0398226409865595,0.2606987413418327,0.431433184529391,0.0487071835181099,0.0076656387900567,0.0452318648221607,0.3490350196089196,0.4120010666930721,0.0363019469481683,1.0,0.7078370557365538,0.3600248389044747,0.2116353811149031,0.9643357858100235,0.0243578522668197,0.4222664695045857,0.0361308166160808,0.0271096853185327,0.853833273851405,0.0835426890766274,0.0457055708013572,0.0799722170897986,0.0925901242724322,0.0367836500938856,0.034775612041695,0.4881888645025152,0.2377806310987489,N=c1ccn2c(n1)OC1C(O)C(CO)OC12,3,1.50747806,7000.000000491674
4388,0.574142201017773,0.7435250763656174,0.1176864150121736,0.2557183713928128,0.5800001030907586,0.1219106509581686,0.0074012069843745,0.1382660869649361,0.3490431974504809,0.3826243515879605,0.1642687220264961,1.0,0.6380708758096989,0.3607165503024771,0.1360554409080087,0.9669835779583856,0.0913071974955865,0.516098472049014,0.1067760995671772,0.0550633054280542,0.8557344083389977,0.0484787786546873,0.0983546479307028,0.2427015108282286,0.3639067440929438,0.0241235612534103,0.0348513402728698,0.4879843284291202,0.177642573832952,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O,3,1.86737005,7500.000006857341
4389,0.1367821186399342,0.5340492168367037,0.0,0.3386197092019523,0.2706263042305481,0.0,0.01036331732413,6.257541731269304e-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=C1,1,3.2085780660000003,56.999999952513576
4390,0.9956564792853893,0.7475884178339279,0.0093232249252756,0.2794751660735698,0.514300239103811,0.0227245460207992,0.0112323539002089,0.0434336085445542,0.3491447717072809,0.3378351966439489,0.0469045206894423,1.0,0.5584672441337903,0.357219113978774,0.1987384658601912,0.9499623008025848,0.0,0.4759410491041591,0.008458899804242,0.2220184669640157,0.9951927034091362,0.0476431280138984,0.0268062065253111,0.2881118030850388,0.0421384398299479,0.0280025002080666,0.0608287846473429,0.4132595623433649,0.1091263566725675,O=C(CCN1CCN2c3ccccc3CCC2C1)Cc1ccc(F)cc1,2,2.644011225,799.9999991596765
4391,0.4414225203218949,0.9679595716033904,0.0117183633880322,0.2258989339803296,0.4763353145219334,0.0235816948864559,0.0663736598524806,0.0324845663865423,0.3491194519163408,0.3793212486800537,0.038883974698345,1.0,0.6920215566217425,0.3588124134665291,0.4036451763570977,0.9569926062042124,0.0139772912511046,0.5115965997478422,0.0106319929598965,0.0517788028056728,0.8556545091789766,0.3660446683282999,0.047877057607104,,0.245743622029272,0.2613723588605256,0.204047340634339,0.4880105617956215,0.0,O=C1C2C3OC3C1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,5.693,0.8007237952080769
4392,0.4427757778849013,0.941041246031476,0.0215245749124091,0.0309005864766665,0.3879708161791968,0.0334606129678493,0.1359830034185253,0.0200579760947294,0.3457387165141334,0.3880648235582022,0.0277482026646801,1.0,0.6202602124181179,0.3570053078584721,0.2013764901976347,0.8447477965357094,0.0097643157379881,0.5179868854496174,0.0225391066970779,0.0273674705566632,0.8550188741874327,0.017094017094017,0.0240742460483383,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1745503855817398,0.4879754435808345,0.0,Cc1cc(O)cc(C)c1S(C)(=O)=O,2,2.3015920430000003,1000.0000003932386
4393,0.5747243744219082,0.751363792476484,0.0250717551812189,0.3141913735575825,0.4856690460704319,0.0354247838441305,0.0114028877285243,0.0162971983125401,0.3473609183321606,0.3983767131867188,0.0190403006249754,1.0,0.572232001539019,0.3570386978198586,0.2515455913489485,0.9490329960157136,0.0059250464290919,0.3940941955935775,0.0227474362888597,0.0767670325442437,0.8558855529824291,0.0381310705917118,0.0251511060817857,0.2588318640286691,0.08574622254249,0.0224422744761536,0.0348435813890128,0.4879108977268992,0.059358837193735,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,2,1.817037114,4470.000004270205
4394,0.4422706788626729,0.7426095845448871,0.0104119242265286,0.2538148892251495,0.4200502678167296,0.0235816948864559,0.0098394660112737,0.0122672651412479,0.3490401557264062,0.3897322386301445,0.0572127676455688,1.0,0.4877013888392812,0.3592010516920615,0.1640727619075107,0.9596056181742876,0.0,0.4122725090839891,0.0094466694204486,0.0280895348853616,0.8565469808501276,0.0936081140622547,0.0124747963728742,0.1901906954798214,0.1063581234407139,0.1062833921586124,0.0348392958278963,0.4879543365137643,0.0,CCC(=O)OC1CC2CC1C1CC=CC21,3,1.439406386,7500.000000609656
4395,0.5887585426199566,0.9363820555875138,0.0262435915200221,0.1159670970546261,0.4350492852755503,0.0238309007783555,0.1357760853488495,0.0469794251248313,0.3489922693675527,0.4818839596680424,0.0275291355380874,1.0,0.7313716667729291,0.3612105299974544,0.1896008822249,0.8479610909301943,0.006048062309157,0.5060020614156089,0.0419855965230509,0.0924955588134447,0.8568403759812172,0.0383639224557513,0.0517687470762563,,0.0140064392381388,0.1181226582057636,0.1745148577491816,0.4876757610812003,0.287951261384907,CNC(=O)O/N=C1/S/C(=N\N(C)C)SC1(C)C,0,5.186,1.8010161694929419
4396,0.5755897464988673,0.941399080870586,0.0535323343692471,0.0320218594660118,0.5822905140494604,0.0881354439640544,0.1359583014913089,0.070344883404259,0.3449565832024656,0.4671605078156239,0.0145387629168595,1.0,0.6656889960215381,0.355695850010551,0.2417817226031371,0.8461032406608212,0.0355114692467968,0.4636124526779188,0.0545895368258471,0.1884265906518414,0.8553437882506515,0.0415162694328029,0.0673867592103272,0.4801773356633284,0.2457490606225614,0.0212549165256736,0.1745610888607547,0.4878236837888305,0.0664457746043239,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1,2,2.200736401,3499.999997671165
4397,0.4415575024434139,0.9374169574375084,0.0466517547853282,0.2376939438848823,0.549957911456972,0.0974143670362198,0.0669014310140685,0.0881954636459656,0.3524195834551941,0.4070198161532418,0.0596021272029718,1.0,0.7634243755511702,0.3607905897918524,0.3128259450458491,0.9672500686759132,0.0716376507039541,0.5286558786506179,0.0423268260268313,0.0,0.853851906642209,0.0,0.1163291111895926,0.061404695426275,0.0145070877644708,0.0,0.2041073288761344,0.4881214517811212,0.0,OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.907964082,896.9999991490042
4398,0.3447074568291872,0.5222801788586133,0.0,0.2926533949126977,0.2363822512865371,0.0,0.0660640056962407,0.011950590455684,0.3524158986597702,0.2581520572485402,9.134120781371808e-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,1,3.147513058,88.99999991717607
4399,0.5877888038491588,0.7298744789971164,0.0213860131831588,0.3304693476623401,0.4351305052231279,0.0118621935246749,0.0109262637220373,0.0110722843636215,0.3491770878658305,0.3936793832075539,0.0097486974477096,1.0,0.6006361414182789,0.3572736064021499,0.2277524208270494,0.9501846827779328,0.0,0.5440494260120572,0.0194033871518111,0.0557414047738224,0.8556471785927062,0.0115247779118753,0.0259382131913472,0.1098577222805025,0.0160333704833553,0.0123889882138591,0.0348051470374301,0.4880206817741005,0.2219189629483893,O=C(NNCc1ccccc1)c1ccccn1,1,2.976325137,240.00000024501156
4400,0.5736006108593743,0.9349777708892648,0.0115204180605316,0.2695137237060667,0.423092479684567,0.0118621935246749,0.0660273349360827,0.0176155944042869,0.3490866544006181,0.3447755442633289,0.05804606811452,1.0,0.5708779763167574,0.3572334612882339,0.1798138624447319,0.9498230612835806,0.0,0.5315799909482684,0.0104523984842226,0.0705430019935018,0.8556436159753938,0.0115556796277628,0.0181178085437031,0.0936921184458006,0.0456588129002588,0.0060459814369954,0.2040017845508742,0.4880211106465937,0.0754388171109597,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,1,2.696704332,481.9999997273602
4401,0.4428168590271562,0.9378709120954876,0.0177200657178487,0.0307397496429177,0.5044846196825638,0.0448711045117825,0.1357305789289308,0.0067413735579888,0.3516213483429162,0.6185488254110635,0.0584224106444807,0.8279104663323646,0.5515684781732291,0.3574632357548736,0.1816819710966071,0.8698204117463523,0.007764696462892,0.4686254539098698,0.0196009410750525,0.0,0.8551882150577834,0.0126890169052664,0.034020274632636,0.148569799782968,0.0093763719393339,0.0139625960406593,0.1650821935398359,0.4881068219217569,0.0,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,3,1.559151952,10000.999999410089
4402,0.57919295564528,0.7551971654846369,0.040368970090461,0.3109223158277381,0.5004453998714679,0.0347723115013612,0.0087074370334296,0.0408325508944216,0.3488190661127947,0.536317414563788,0.038731355634728,1.0,0.6742939606277119,0.3592783962110146,0.2012544692546657,0.9600295478294776,0.0117614473389553,0.4293541693249489,0.0366264973689409,0.0838023212225456,0.8590189382653255,0.0430403066210836,0.0606426059763678,0.1246022896320733,0.0516223911617855,0.0212133498705123,0.0349174462202816,0.4868437596853779,0.2783868898863916,CCCCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.64783659,7500.000007347375
4403,0.5735139002897649,0.941199319148428,0.0330449929729408,0.0315776664101991,0.4526442916293395,0.0453228064925242,0.1359127239830394,0.0263843903710036,0.3465287409320901,0.4114052529642353,0.0554295461978318,1.0,0.6420013320651001,0.3572277443792094,0.1825536853384351,0.8463991584359692,0.0158740208224964,0.5440404724812757,0.0329915051813006,0.0567212543406513,0.8557314048001319,0.0109890109890109,0.0367784284249347,0.0963740545300159,0.0067842240824074,0.0060459814369954,0.1745499576576676,0.4878745273574555,0.0653017486870493,Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1,2,2.015910115,2751.000002934557
4404,0.4425647169561102,0.7073245047381828,0.0295334428630812,0.3047343240002055,0.3321336218235425,0.0489925678438977,0.0064790499435564,0.0224553625521826,0.3468280602225567,0.3965650035858927,0.0379892600421372,1.0,0.5788640637965758,0.3614184223156435,0.1576239384078101,0.9702700165802404,0.0118500928581839,0.5794974387993507,0.02679549577055,0.0561790697707233,0.8558301191025909,0.0,0.02245130665874,0.0466574788514509,0.0029014175528941,0.0,0.034856297129112,0.4878636938185846,0.0,O=C(O)CCCCC(=O)O,3,1.267147955,7900.000003970608
4405,0.5815759857920877,0.7310378835886202,0.0274906470832755,0.2753903088449236,0.4622937085238942,0.035762488610877,0.0109303671416144,0.0177525564620984,0.3472626829568596,0.4336507231802619,0.0584224106444807,1.0,0.5780383184058853,0.3572466305806323,0.1716827458238072,0.9500539944830384,0.0108118540460491,0.4149158582433725,0.0249420807815951,0.0530777646239325,0.9952013570598998,0.0084593446035109,0.0306054323910368,0.1516152659201614,0.0274887336643547,0.0060459814369954,0.0349615280867603,0.4852861766718628,0.0630152225969541,CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1,2,1.983728912,2900.000000008293
4406,0.4422709219424616,0.7114820961867055,0.0104119242265286,0.3424880551802671,0.4629360563241064,0.0235816948864559,0.0114393926660844,0.0127756549743119,0.3491599733801064,0.4143548139162256,9.134120781371808e-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=Cc1ccccc1,2,1.798887307,4200.000004310437
4407,0.5732470354604231,0.7395709601826661,0.0103010748431283,0.2980386230668134,0.3209050782801613,0.0,0.0660271844048487,6.257541731269304e-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,2,2.126580653,1057.999999257415
4408,0.5780327499349724,0.9361157164178238,0.0289396068805795,0.256412680059106,0.4437186596623816,0.0,0.0093138890729377,0.0172328358150544,0.3252448176073742,0.3804876923395304,0.0498729030598057,1.0,0.5510724074504019,0.3586461500399445,0.1717402228405084,0.957188223047182,0.0,0.5392819080763566,0.0262567123435282,0.105531890009199,0.7250127189253252,0.0063445084526332,0.0323277322044189,0.0639225883798479,0.017271424783737,0.0054076901935295,0.017872049502979,0.5347453956599669,0.3380608504677668,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C,1,3.067531364,210.0000000500887
4409,0.5769648135110581,0.4884415295041567,0.0094182386824758,0.2802342909332228,0.0971598494714073,0.0,0.1355730196306332,6.257541731269304e-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,2,1.997749594,593.9999994183914
4410,0.5890222023471556,0.7120847565690432,0.0150636394227914,0.3538628291346254,0.3204701572930655,0.0,0.0109550779402827,6.257541731269304e-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)cc1,1,2.668666837,262.000000229324
4411,0.4422530970387544,0.7069599847948406,0.0147667214315406,0.2999554505881446,0.3794838233348095,0.0244962839219488,0.0084845786451185,0.0112589689847476,0.3417623902434867,0.3932460259772904,0.0758871788764607,1.0,0.4720202803063509,0.3595032410118081,0.1209957500234507,0.96108430679147,0.0059250464290919,0.5803261319238893,0.013397747885275,0.0280895348853616,0.8556538390283748,0.0,0.0112365385803826,0.0280140018283259,,0.0,0.0348385546967395,0.4879530010912893,0.0,C=CCCCCCCCCC(=O)O,2,1.788354592,3000.000001000143
4412,0.4416399146379963,0.7670124750263215,0.0119598566875828,0.3145250688269952,0.4042432114488442,0.0109284999221816,0.0119712225127552,6.257541731269304e-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)c2o1,2,1.803387902,2960.0000004310946
4413,0.4422954153834957,0.7399367122771959,0.0140659949721886,0.296284566725417,0.4521415938254327,0.0353011962482369,0.0660692315188834,0.019454453114988,0.3491125940409251,0.3916133974729719,0.0482058353433089,1.0,0.606991595679316,0.3574575626797194,0.2050804868683269,0.9507420027883536,0.0,0.3819653030566097,0.0127619834413893,0.0500623355591832,0.8565359970462815,0.0161929921688284,0.0308318408961458,0.1254893515418849,0.0259022648753354,0.0052359735152472,0.2040105775947068,0.4879395360135699,0.0,CCCCOC(=O)CCCOc1ccc(Cl)cc1Cl,1,3.007464698,299.9999996850612
4414,0.5736998795724457,0.9378575909288136,0.0255864130327203,0.0244090497894476,0.418348224640875,0.0455410677483712,0.1391446710688987,0.0444708482757416,0.3489889986209502,0.4579335468557688,0.0180546558295065,0.864199955599284,0.7325472115908216,0.3623806841141466,0.1687663528384606,0.8419577744479646,0.0067472271147498,0.5381907962076331,0.0449129864765359,0.1433738014169932,0.855712861809126,0.0,0.0503118089544677,0.0177260087169334,0.0145070877644708,0.0,0.1745783225686,0.4879730841870779,0.0718557367483463,CNC(=O)C(C)SCCSP(=O)(OC)OC,1,3.652220648,63.99999995735725
4415,0.4414212018292629,0.9377255536608736,0.0104119242265286,0.2463716984064521,0.4798934864343103,0.0235816948864559,0.0113910674846436,0.0130959591914805,0.3491333635119212,0.3338639705554048,0.0758871788764607,1.0,0.4709416768125661,0.3569447267382858,0.1771816810858004,0.9485436435569558,0.0,0.3750889231501781,0.0094466694204486,0.0517788028056728,0.8556561975154207,0.0784210720351688,0.0122047563694806,0.2992008277255008,0.1126041549345043,0.0670736942482448,0.0348069538279301,0.4880094954177102,0.0,COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12,2,1.909860021,3499.999997176335
4416,0.5775939703730926,0.9349777101872636,0.0284882915338783,0.269627640444959,0.4241020887572646,0.011719501361781,0.0067835834170201,0.0345796643940408,0.352424218543678,0.4126210884397213,0.0491308074672149,1.0,0.6010617948757927,0.361053889383539,0.1411176794076626,0.9688109639941654,0.0,0.4093324223117808,0.0258472369389917,0.0528631719455289,0.8536020531082091,0.0126890169052664,0.0397936542687887,0.0121980016170958,0.0217606316467063,0.0024334605870882,0.0347572857973508,0.4882208671027911,0.3940112016890825,CCNc1nc(NC(C)(C)C)nc(OC)n1,1,2.716265585,432.999999792529
4417,0.5742317497866523,0.7242508414439153,0.0092915536728755,0.2965228486689371,0.2406707098182033,0.0126340903972739,0.0039488675437472,0.0307223974915232,0.352224701796586,0.2639486900605362,0.0194977253425604,1.0,0.5371460166243266,0.3636499029438897,0.0784712488852991,0.9813793106209048,0.0,0.5548284098848884,0.0084301646881341,0.0,0.7126422940906675,0.0,0.0119586346865257,,,0.0,0.0347353592003258,0.4883122693472228,0.2018520936891137,CC(O)N(C)C,2,1.877188289,1182.699999267689
4418,0.442272246452333,0.7094131482774719,0.0104119242265286,0.3761030310916295,0.2680811909648863,0.0235816948864559,0.008389392690135,0.0060968568336358,0.3468741627618051,0.3955639340064946,0.0205244918101572,1.0,0.5453926297511543,0.3595185514066991,0.1524673386776728,0.9610354520044948,0.0,0.4364425803682075,0.0094466694204486,0.0302896683678868,0.856608144125744,0.0,0.0118169870183971,,0.0072535438822354,0.0,0.0348392978024934,0.4879544359552218,0.0,C=C(C)OC(C)=O,2,1.488624467,3249.999996585685
4419,0.5740447744793895,0.9379576267102314,0.0116946099487321,0.2568459070415761,0.4810008255430451,0.0235816948864559,0.0111194502471546,0.0375768894484511,0.3417610012925556,0.4030019284346306,0.0576803150518898,1.0,0.5020154261049309,0.3571532978433772,0.1489228486854698,0.949583344778598,0.0053748415262029,0.4107396538892152,0.0106104416228156,0.0,0.856524739752225,0.0044862449501523,0.019309340539958,0.1104735479208956,0.0072535438822354,0.0069812980203296,0.0348393262264466,0.4879541463164063,0.0600989567497559,C=CCC(CCN(CC)CC)(C(=O)OCC)c1ccccc1,1,3.1810514210000003,200.00000016873443
4420,0.9965232352438764,0.9361513048766328,0.0080405392030721,0.2594930515085825,0.4572936071698953,0.044449251013048,0.0660655746925946,0.0240296765840057,0.3490849241892639,0.4646522019045128,0.0171393657916745,1.0,0.7778568484809864,0.3572510000927925,0.2762630449597802,0.9501061495844708,0.0228533081695879,0.5142957360644747,0.0072951276018749,0.1051256409872374,0.9966170108750102,0.0458866077439895,0.0417710008378793,0.1445727185777994,0.0596824975372054,0.0375838293932864,0.2040105769369513,0.4131885327933919,0.0733952440753444,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,2,1.932025951,3649.9999992390153
4421,0.4434051392081133,0.9396292159261264,0.0215245749124091,0.0323018577716731,0.2082782778593159,0.0320905086442613,0.1359351756185659,0.0194981706829674,0.3447212664488382,0.4288361758053587,9.134120781371808e-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,2,2.144535799,688.9999999402856
4422,0.5769718630845764,0.7120946959573178,0.0197193135256042,0.1200573881340976,0.3393856085403106,0.0,0.1356455563174325,6.257541731269304e-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)cc1,1,2.796476039,240.00000014245882
4423,0.4405181500890216,0.9378582351739774,0.00730814149132,0.0157209283867629,0.4329462012237289,0.0223844605761725,0.1437071809064422,0.0195771861397209,0.3513604171295382,0.3754822360788034,0.0073150520623366,0.9007721735078822,0.8248466806554736,0.3574677935728249,0.3019029713242546,0.8234934097413132,0.0056513233957859,0.5261208453134283,0.0398556060415581,0.0836238253491196,0.8535443451850266,0.0161929921688284,0.0503870228823781,0.0825005609803619,0.0239506741958061,0.0052359735152472,0.2040106212205509,0.4882537393579467,0.0,COP(=S)(OC)SCSc1ccc(Cl)c(Cl)c1,1,3.20073363,219.99999979980657
4424,0.5756231991725709,0.7399943700961695,0.0061758942180169,0.1195400073668855,0.4640695552774818,0.0,0.1355939728786144,0.017946570609046,0.3544880251344781,0.3247222807644027,0.0277482026646801,1.0,0.6030909572728901,0.3569981887698515,0.2366142583173695,0.8506988912032526,0.0,0.5193465771710012,0.0146908281101273,0.0742212046298538,0.7153720532047494,0.0286992689540778,0.0263308976503465,0.1481328814791936,0.0322225084014376,0.0112819549522427,0.2040017882956154,0.5352879395981645,0.1296641835369258,Cc1ccc(/N=C/N(C)Sc2ccc(Cl)cc2)c(C)c1,1,2.979,319.94881120494586
4425,0.5747726375715752,0.7627430433171174,0.0289079356281794,0.2519062260574817,0.5483423562913453,0.058740198971799,0.0117377341151845,0.0704098928028829,0.3490166360594018,0.4039079612261155,0.0554439055853811,1.0,0.5747504428164326,0.3566232528534489,0.1780331205424469,0.9470056397456728,0.0,0.3752703769753851,0.0262279772274204,0.2186167954815085,0.8565733720873815,0.0848900496824345,0.0457165987022993,0.3426911377130561,0.2801321114800383,0.0480906988419021,0.0348483150369979,0.4879169730585024,0.0891155515606735,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,1,3.371908829,182.00000018364588
4426,0.5737016309133132,0.9352091135298064,0.0188285595518517,0.2657371101463635,0.4276262963135446,0.0353011962482369,0.0109887913672912,0.019008545302206,0.3490167655912672,0.4641856945963095,0.038263808228407,1.0,0.5933521528380961,0.3572206645428961,0.1901770173772107,0.9498588607862094,0.006048062309157,0.3878031757323411,0.017083026526104,0.0832601366526176,0.8566425797567379,0.0514704013165773,0.0253320283092685,0.0884772892282439,0.0456588129002588,0.029405360275171,0.0348415628221015,0.4879387268484991,0.0723168448630238,CNC(=O)Oc1cccc2c1OC(C)(C)C2,0,4.483659438,7.2650000008967375
4427,0.5741197116788499,0.7286343345714575,0.0060452503018666,0.3165027753123376,0.3754419151059954,0.0,0.0106807607741001,0.0265265607887901,0.6192056285812871,0.3014347977246743,9.134120781371808e-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)cc1,1,2.887927935,210.00000015941666
4428,0.9956566562996862,0.764657116400743,0.0386072566757061,0.2287198681910777,0.533606540062584,0.0479927268153471,0.2091795978365476,0.0547461497892543,0.3490700434874703,0.3841335257746389,0.0192231771562905,1.0,0.7116781283425335,0.3569852041939398,0.2409345412901251,0.9486451987435042,0.0117711337604367,0.5122303164569664,0.0350281065354429,0.079509350596697,0.9951935710752662,0.0278351025354884,0.0564111247209288,0.242034829418966,0.2312576487559768,0.0105804675147421,0.5908965444137632,0.4132594584219259,0.1761427140675365,CC1N=C(c2ccccc2F)c2c(ccc(N/C(O)=N/CCO)c2Br)N(C)C1=O,3,1.790807599,7499.999991667403
4429,0.4406880361610037,0.7042521414019701,0.00730814149132,0.298606896276534,0.3660883733957653,0.023439002723562,0.0060574174217891,0.0197786656221725,0.3524254231748899,0.304027845238242,0.0779204664341822,1.0,0.4544039847809648,0.3619091912816002,0.0923510269255729,0.9728160443236564,0.0,0.5086583011443444,0.0066306280418814,0.0578070073658518,0.8539786270932609,0.0,0.0130731295817516,0.0268512759476997,,0.0,0.0347834976094692,0.4882010991461905,0.0,CCCCOC(C)OCCCC,3,1.297268644,8789.999996290224
4430,0.995656524603944,0.7419761923603572,0.0324749104297393,0.2581262174645383,0.5128270996969081,0.0597122281771281,0.0107148893256707,0.0466742191602733,0.3473175266492108,0.4764411247000189,0.0932501527647498,1.0,0.6211924898903263,0.3574540740182104,0.1701366872483139,0.9510165544854589,0.006048062309157,0.3798156434239739,0.0294642696790646,0.0787525733483654,0.9951928495117917,0.0362325208157994,0.0440641909946153,0.2585208074810421,0.0709186043011445,0.0318315545607834,0.0608287898785696,0.4132594764983276,0.1025684141121029,O=C(O)NN1C(CCCOc2ccc(F)cc2)CC(O)C2CCCCC21,2,2.019926534,3499.9999986686234
4431,0.5961343329100448,0.7885734405494483,0.0401314356974603,0.2974778500444499,0.6444563749307175,0.0237243870493498,0.0146868694067207,0.0265119256924755,0.3488591731988071,0.4464444494273177,9.134120781371808e-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)c3ccccc3c3nn5c1c23,3,1.823211643,10001.000001913262
4432,0.5735994756556886,0.7356682556834954,0.0231833567568637,0.272594161328648,0.4881825691882855,0.0362157852837298,0.0112158753919369,0.030981674195267,0.3491286600413504,0.352143240768601,0.0377045891671313,1.0,0.5470502902745141,0.3572261260708602,0.1899689200661196,0.9498815882302216,0.0060587090966886,0.3751566107761065,0.0210341049909304,0.1074915891428569,0.855656676979197,0.0145902112202397,0.0246583606861107,0.212439770127688,0.0619636999983542,0.0130272794573251,0.0348086741276926,0.4880046132408768,0.0540526665277368,COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1,1,2.797124831,499.9999994502813
4433,0.442270570158225,0.7069590525133349,0.0104119242265286,0.3019963286125979,0.3491861812274848,0.0235816948864559,0.0066925672926818,0.0127756549743119,0.3473364347149673,0.391400996223417,0.0678968903530615,1.0,0.4742502448818179,0.3612641971614724,0.1082736177748097,0.9696883825718722,0.0,0.4099112743064588,0.0094466694204486,0.0302896683678868,0.856517046816033,0.0,0.012054651828837,0.0187052529549185,,0.0,0.0348392805262953,0.4879543628839898,0.0,CCCCCCCOC(C)=O,3,1.324257755,7500.000006615517
4434,0.5756163256048799,0.7487352468040547,0.0930897286169559,0.2518700664198414,0.6631840130520783,0.1414901693187357,0.0107188058784453,0.1035200897276787,0.3488887687658398,0.4674997655322672,0.054132935021373,1.0,0.658362055985982,0.3583414531234637,0.2788910627827606,0.9555340360639722,0.0719025331546836,0.4217733880624645,0.0844596900199349,0.3253162238223925,0.8582222394012166,0.0448956686467649,0.1168922163499972,0.0,0.5314875447024858,0.0405074497438378,0.0349347362049357,0.48786275876995,0.1252565040483871,O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1,3,1.908833888,10000.999997707744
4435,0.4422891094145487,0.7457278900506222,0.0184207921772006,0.2859512848920648,0.3993603172484958,0.0362157852837298,0.0109226827235269,0.0179377671254238,0.3491209720700222,0.4306246713284697,0.0205244918101572,1.0,0.5357348881478681,0.3572517175368671,0.1834415996734432,0.9499944973313392,0.0059250464290919,0.4151218281506441,0.0167130619062157,0.0,0.8565242645084133,0.0115556796277628,0.0182716442558274,0.0970734015958137,0.0391923478606474,0.0060459814369954,0.0348408948452306,0.4879420155191922,0.0,CC(C)COC(=O)c1ccccc1O,2,2.131464409,1435.0000003181303
4436,0.996596771366481,0.9361524147486352,0.0113541439854312,0.228505589766281,0.4386921848738424,0.0434494099844974,0.2092161949005275,0.0101390340728975,0.352995943798975,0.5013203707971335,0.009205005846731,1.0,0.8455822906063832,0.3573513858869093,0.4625396526179324,0.9498626215129508,0.0176858145172782,0.5755085767857913,0.0103015391246565,0.0,0.9966646651553182,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052762897554,0.4131277139085911,0.1507269510614239,Fc1c(Br)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Br,0,4.799995175,6.281999996897756
4437,0.4429332358276641,0.7277532253868705,0.0171697777073972,0.2785507815566546,0.4515441689080418,0.0354438884111308,0.0089978418856851,0.012131138249959,0.3489148175616012,0.4192904765875507,0.1050527135947942,1.0,0.4863852587454007,0.3590983222269155,0.139413286768791,0.9590945969973796,0.0,0.4768635015698672,0.0155780248199565,0.0,0.8573333131910089,0.0246523367723394,0.0182543166804244,0.0876717275585149,0.0274166778706938,0.0138175164670302,0.0348667360490726,0.4879423257095846,0.0,CCCCCCCCC/C=C/CC1CC(=O)OC1=O,2,2.019,2549.7831390559186
4438,0.4423356410982861,0.9388788821687232,0.0184207921772006,0.1139314127149073,0.4281447612853561,0.0362157852837298,0.1359148390585064,0.0184461569584878,0.3490387596900815,0.4468460886494618,0.0083561779174827,1.0,0.6622135822300219,0.3587665680830889,0.277189459480911,0.8449925737261831,0.0114845687697843,0.4092900667822381,0.0370000538783426,0.0,0.8565216113477329,0.0273410315572811,0.0311490807032063,0.0842659027841645,0.0217606316467063,0.025650926838165,0.1745215214819321,0.4879366830395416,0.0,COC(=O)C(O)(c1cccs1)c1cccs1,2,1.965910416,2751.0000004205917
4439,0.4413987033683408,0.7069581746031762,0.0067578534808685,0.3029593253853913,0.3126549543831511,0.0118621935246749,0.0068796572422179,0.0059087712177403,0.3473372024412642,0.2865260059563236,0.0678968903530615,1.0,0.4379473440926377,0.3611018928024829,0.1026018572902611,0.9687526128413416,0.0,0.5190638135356758,0.0061313553995079,0.0280895348853616,0.8556365406028321,0.0,0.0056115491765071,0.0247752386431558,,0.0,0.0348050443378135,0.4880212010012654,0.0,CCCCCCC(C)=O,2,1.742638088,2319.0000003163173
4440,0.581591420412426,0.7461341840487528,0.0441140956867713,0.1127129131068399,0.4740241195667543,0.0476246821355519,0.1358732889578301,0.0220834672677311,0.3468393709267038,0.4774505244414893,0.0103079165089854,1.0,0.7701860198257556,0.3572527771124198,0.2915288581104316,0.8451050016787297,0.0166752355407168,0.4445853485731573,0.050167920834755,0.0302896683678868,0.9952016958719204,0.0298326062315815,0.0564254430994553,0.1149155531288494,0.0729140408028952,0.0232531462657987,0.1745125533860734,0.4852850697217138,0.1806968109734268,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,3,1.4875441880000002,9999.999988513036
4441,0.5877851702040362,0.7124753551920104,0.0199370533858548,0.3036445666462646,0.4335626465351146,0.0235816948864559,0.0106973901226737,0.0132212430095692,0.3417782551349074,0.4063473181478146,0.0482058353433089,1.0,0.5708904211081359,0.3574391778142097,0.1566327979698086,0.9509918453711462,0.0,0.3798062366933155,0.018088755589878,0.0,0.8546382097578287,0.0103605389184842,0.0255505514380505,0.0865167602401028,0.0048356959214902,0.0060459814369954,0.0348067873499927,0.4880100238751923,0.1451390943170214,CCCCCCOc1ccc(NNC=O)cc1,2,2.517972134,716.9999991874614
4442,0.4413995549677256,0.940356277623756,0.0067578534808685,0.2422443306344056,0.4525250232921535,0.0118621935246749,0.010497636291855,0.0059087712177403,0.3472958869504454,0.3143207244222645,0.088330040955405,1.0,0.4296844575119268,0.3582678284637947,0.142296682997929,0.9549837863163044,0.0,0.5251452639966059,0.0061313553995079,0.0,0.8556387984987404,0.112799270201096,0.0056600798851337,0.1629157596097415,0.0510179336975878,0.1095691377360955,0.0348050687541246,0.4880211275695437,0.0,CC(=O)C=C1CCC2C13CCC(C)C(C3)C2(C)C,3,1.675626784,5200.000004504222
4443,0.5732451819500162,0.9356418447367868,0.0212632870801084,0.0270383126352443,0.3974153363667593,0.0328512176329117,0.6409655427251622,0.0356152379703755,0.3524254054127892,0.5148407956054208,0.0491341348384037,1.0,0.5837198373363158,0.3627014545196991,0.1211834647966482,0.4909027311845583,0.00873915549145,0.4864323178510885,0.0192920385768933,0.1131519618702685,0.8539497349928701,0.0,0.0329007805595848,,,0.0,0.1399243082223703,0.4882797866118578,0.0764538434800943,CCO[Si](CCCN)(OCC)OCC,2,2.094704648,1780.00000107554
4444,0.5755057517162461,0.7467221190206403,0.0133098438211365,0.2795277099011918,0.5066165484239188,0.011719501361781,0.0660275457305388,0.0192565106429134,0.3526526919941918,0.3631337484163325,0.0665955756991949,1.0,0.5600343918590031,0.3570189815813752,0.2000037026748154,0.9489635961605616,0.0,0.3780056857747039,0.0120759325443149,0.0463115495032625,0.8535898741578806,0.0323411926174435,0.0260315096012227,0.2773266343560402,0.1042965949085231,0.0334963092247097,0.2040017880097189,0.488221098079603,0.1041989002974492,COc1ccc(Cl)cc1N/C(=N/C1CCCCC1)c1ccccc1C,2,2.552542897,1000.0000008848644
4445,0.124933399005424,0.5145823116389243,0.0,0.2978315947643142,0.4572642522021736,0.0,0.0075136672779969,6.257541731269304e-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,3,1.655155035,6250.999999345457
4446,0.4414123519683399,0.705621136837015,0.0117183633880322,0.2897510696663348,0.2751511715054752,0.0235816948864559,0.0086974070701548,0.0192663674990926,0.3417810741140149,0.346422050141136,0.0090982735100735,1.0,0.5691256524531575,0.3592756655108719,0.1977937198922991,0.9598849856438366,0.0,0.5125329747021834,0.0106319929598965,0.0,0.8546307595015693,0.0089724899003046,0.0118929085526541,0.0329918196889288,,0.0069812980203296,0.0348066897134967,0.4880106423364039,0.0,O=CC=CC1CO1,1,3.199281745,61.99999998830361
4447,0.4432588556418402,0.9590869619643502,0.0670757536768344,0.0292849875474978,0.4328310910672208,0.1089969040605286,0.1358009033426892,0.0487573122897665,0.346828193455156,0.4687530754050263,0.0361230223212402,0.7568101927013481,0.6731961232042605,0.3608358742449748,0.2065290896102864,0.8680351211076193,0.0495520782620388,0.5760311840494086,0.0643810276395897,0.0280895348853616,0.8560467732749542,0.0,0.0576868670924666,0.0530841923530819,0.0111169181904751,0.0,0.1650834078999806,0.4878636913395984,0.0,O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O,2,1.778360305,4499.999998034499
4448,0.5779881687069695,0.9426955752690488,0.1474969813337555,0.0305205559878375,0.6873594350028791,0.1505586614712088,0.1360956356379005,0.1143788394162767,0.3449565405488418,0.4733539310143646,0.0362098954804283,1.0,0.7770489408961556,0.3564780839751748,0.3128781879096503,0.8450620111362003,0.0766882655441917,0.5206863531320874,0.1488730446651459,0.2164896188881066,0.8563115613566321,0.1789704384251733,0.1786673283376224,0.0,0.6160013464349232,0.0797974568159372,0.1745885090959392,0.4878236837962255,0.1745721046236703,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)cc21,3,2.007764842,10000.000006485829
4449,0.576966472870388,0.7407338700565266,0.0254359745838199,0.2674100925613012,0.4658311965093149,0.0252681807945478,0.011383523232036,0.0103867997195363,0.3253619586921942,0.3460415942514601,0.0372471644495463,1.0,0.5453034491936465,0.3570855920058086,0.2206400497250959,0.9492364967797978,0.0,0.5034071027659504,0.0230778901240997,0.0258894014028364,0.7230527633868866,0.0231113592555256,0.0175005436321362,0.2732653442923673,0.0726556814345314,0.012091962873991,0.034744678023464,0.4882607461240764,0.0545889738992186,CCC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1,2,1.882976405,3499.9999991838813
4450,0.595642499738146,0.9378575130692688,0.0227162057839624,0.0157235875238115,0.3992044003284138,0.0333129604983542,0.1437061056659297,0.0247453136948867,0.3513629308921437,0.3799002538669621,0.0187967514220974,0.8986806720994319,0.8382542195981108,0.3634894973667202,0.2255192793078814,0.8235003436329983,0.0056513233957859,0.4131699717249625,0.0447477595589159,0.0924969426987891,0.8557725996746286,0.0125062767852494,0.0518963315235958,0.0149057371868254,0.0072535438822354,0.0075844549636417,0.1749161502886198,0.4879935072539648,0.1781113520975518,COP(=S)(OC)SCc1nnc(C)o1,1,3.5010000000000003,80.22324905993356
4451,0.5742764649765288,0.7515591700373611,0.0093232249252756,0.2981301704230053,0.5386880528304482,0.0118621935246749,0.0660276787191498,0.0378343918678129,0.3491469646034785,0.346004185440499,0.0285147803335563,1.0,0.5461118707859022,0.3571690820809487,0.2203326252570865,0.94966792894153,0.0,0.4906216331092111,0.008458899804242,0.1533368552125802,0.8556433782256314,0.0331953446842617,0.0263655508728724,0.3571247935369099,0.0637635781755269,0.0181379443109865,0.2040017899174276,0.4880209597068313,0.0918437274024635,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,2,2.622180854,999.9999991357929
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4500,0.9967783697591373,0.9361524147486352,0.0113541439854312,0.2758493554102718,0.4386921848738424,0.0651741149767461,0.0110276731295385,0.0101390340728975,0.352995943798975,0.5020479351136747,0.0194215811479027,1.0,0.7088433795875766,0.3571093167342062,0.3123120882609732,0.9495283797549644,0.0457077908181784,0.5813988907042482,0.0103015391246565,0.024338748829441,0.9967844205184382,0.0534290731485759,0.0480776975782209,,0.1578272880352551,0.012526341759891,0.0608923517468037,0.413098086837254,0.1507269510614239,Cc1c(F)c(F)c2nc(C(F)(F)F)[nH]c2c1F,0,4.810005974,3.9359999955563265
4501,0.5815906096717274,0.7611025533533821,0.0440784655278212,0.2668339779972936,0.5554314324079226,0.0593441834973329,0.0112103453087624,0.0610407274172034,0.3472050912209162,0.431568451012343,0.0678968903530615,1.0,0.6095864845221366,0.3571115275788983,0.1872106448180412,0.9494241095137432,0.0284849570395395,0.4123574863787668,0.0399920978430703,0.1575092830116578,0.9952023012019744,0.0296864255798489,0.0569716324950535,0.2642692829064324,0.221481910413388,0.0273089139109459,0.0349653706678931,0.4852839317369827,0.1180168406887802,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCCCC2)C1c1cccc([N+](=O)[O-])c1,1,3.100510103,363.0000000870015
4502,0.5884529152303017,0.9413711428321512,0.0594627763811635,0.0320240889420098,0.5198026555342028,0.0760432108131976,0.135958044549984,0.0379060917071796,0.344956539435541,0.4551518010178944,0.0145387629168595,1.0,0.7539826397813382,0.3567935864369759,0.2972651777410088,0.8461020140978764,0.0258265795116257,0.5376971382566569,0.059970187317038,0.024338748829441,0.8558583852609647,0.0347618321660866,0.0675362982509019,0.2440549832296271,0.0889060717038132,0.0158164410299893,0.1745610783950238,0.4878236837962278,0.0954824488825346,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N\Nc1ccc(S(=O)(=O)O)cc1,2,2.310069562,1999.9999990423541
4503,0.5742386458338056,0.9378620735197796,0.0257606049209208,0.0307413018675205,0.4079888745788627,0.0567332980364574,0.1357304602385839,0.0396104487807073,0.3490175419159924,0.5696225171266281,0.0103079165089854,0.837039469419447,0.6784306519079641,0.3592249573334135,0.1551935445465459,0.8698214106583501,0.007764696462892,0.4638192373780264,0.0268960686769274,0.1504520922165077,0.8558068027490515,0.0,0.0441510773825151,0.0258174941318504,0.0072535438822354,0.0,0.1650821889363617,0.4879583168117547,0.082317975494416,COP(=O)(OC)OC(C)=CC(=O)N(C)C,0,4.420857528,8.99999999248143
4504,0.4413995549677256,0.940356277623756,0.0067578534808685,0.2422443306344056,0.4525250232921535,0.0118621935246749,0.010497636291855,0.0059087712177403,0.3472958869504454,0.3143207244222645,0.088330040955405,1.0,0.4296844575119268,0.3582678284637947,0.142296682997929,0.9549837863163044,0.0,0.5251452639966059,0.0061313553995079,0.0,0.8556387984987404,0.112799270201096,0.0056600798851337,0.1629157596097415,0.0510179336975878,0.1095691377360955,0.0348050687541246,0.4880211275695437,0.0,CC(=O)/C=C1/CCC2C13CCC(C)C(C3)C2(C)C,3,1.676,5195.533243746628
4505,0.4439231796375735,0.7102745540627113,0.0244779191987173,0.3878035615889326,0.3147856853805497,0.0588828911346929,0.0005297094098287,0.0268816854292303,0.3488660073149303,0.5608160828030411,9.134120781371808e-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,1,2.627699592,315.99999968328024
4506,0.4394262072697121,0.9349714766387148,0.008008867950672,0.2657955523994846,0.3331273529208276,0.0126340903972739,0.0074954036818128,0.0108867060429725,0.3524206448250364,0.2405720217610296,0.0776459182479123,1.0,0.4187638514298641,0.3605642206674939,0.0855015477418843,0.9662156135184942,0.0055595223406923,0.6733893817533763,0.0072663924857671,0.0,0.7121579649170092,0.0,0.005562476138556,0.0213118718430335,,0.0,0.0347353697672939,0.4883122768523618,0.0,CC(C)CCCC(C)(C)O,3,1.326630994,6800.0000017147095
4507,0.4440532733136102,0.9396292159261276,0.0295334428630812,0.0336217449309188,0.2082782778593159,0.0433544947179473,0.1358687142974033,0.0177766139393989,0.3447212664488385,0.5160750257671224,9.134120781371808e-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,1,2.447507985,349.9999998708999
4508,0.4422938740896136,0.7402868376881331,0.0140659949721886,0.3275944073703449,0.4008413632179304,0.0353011962482369,0.0110099960840795,0.01379243464044,0.3415594593990574,0.4820925063076684,0.0095658209163945,1.0,0.5453047317020261,0.3572009807003053,0.2084874257419696,0.9497579964077104,0.0,0.3802500572419298,0.0127619834413893,0.0,0.855417465609992,0.0126890169052664,0.0185710502835054,0.110086526023928,0.0239506741958061,0.0052359735152472,0.0348414391704478,0.4879383022758548,0.0,C=CCc1ccc(OC=O)c(OC)c1,2,1.752306099,3400.0000038495114
4509,0.5758712419446612,0.7427807807638465,0.0113541439854312,0.2289972144888582,0.3441204107962053,0.0,0.2091794930841926,0.0101390340728975,0.3548211336916068,0.361364019613779,9.134120781371808e-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]ccc2c1,2,1.855052788,2750.9999989650028
4510,0.4426369999982233,0.7082087838333487,0.0208238484530572,0.2998305274053648,0.4170993221598102,0.0471633897729119,0.0069840910259932,0.0265055141974393,0.3488289819832128,0.3927155084750038,0.0758871788764607,1.0,0.5157573930311546,0.3610693186515734,0.1278507483885519,0.9686939328268483,0.0,0.4047582622854057,0.0188933388408972,0.0561790697707233,0.8568268772555149,0.0,0.0237079420765937,0.0548673529723999,0.0016118986404967,0.0,0.0348592090260011,0.4878586846680934,0.0,COC(=O)CCCCCCCCC(=O)OC,2,1.818233437,3499.999997236741
4511,0.4434790199210121,0.9382474143404356,0.0354401314356974,0.0305371422794829,0.6214023578956879,0.0897422090235651,0.1357702298871521,6.257541731269304e-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,2,2.292685089,3500.0000016701574
4512,0.4420460432707986,0.7107993717155662,0.0138165838595379,0.2838973200103053,0.3435173103760288,0.0343675026457437,0.0086708686567015,0.019590580006277,0.6276019049183374,0.3992562129387458,0.0090982735100735,1.0,0.5769962434650833,0.3593654837894142,0.2063790777045798,0.9603758031491092,0.0,0.3936939315564807,0.0125356944020401,0.0265388823119662,0.8558546176730157,0.0167050473711174,0.0195419142985214,0.057592919386343,0.0048356959214902,0.008726622525412,0.0348321053228563,0.4879701706626286,0.0,c1coc(OCC2CO2)c1,2,2.10516323,1099.999999863805
4513,0.5748642392124494,0.9378817726054172,0.0233140006730141,0.0242639756182096,0.383110559167889,0.0351207343328839,0.1391456523689472,0.024189291731881,0.3417628084628973,0.4525562934982857,0.0197823962175663,0.8579293428389919,0.7313424212690682,0.3597047850223029,0.1739445737903949,0.8419863486245801,0.0066715834648809,0.5452971844944541,0.0337637614266984,0.0843605091249508,0.8541547170216174,0.0,0.0381127472384971,0.014266869239655,,0.0,0.1745771009598226,0.4881193784788067,0.0941270963124516,C=CCSP(=O)(/N=C(\O)CC)OC,1,3.251850328,125.00000005431238
4514,0.4399118836053726,0.9403681441779926,0.00365407074566,0.2472464986478641,0.4604643387078465,0.011719501361781,0.0119415984140356,0.0067413735579888,0.3538329641192189,0.3124520686148679,0.0958527820724832,1.0,0.4317970950401121,0.3566321738300936,0.1517704579728548,0.9470355263351684,0.0,0.4986947327303619,0.0033153140209407,0.0258894014028364,0.8532403242788947,0.1033716757373271,0.006714903909407,0.1390504724741985,0.0943830301346595,0.0592859913071355,0.034752564850432,0.4882403708584316,0.0,CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C,3,1.672728568,5490.0000040786645
4515,0.4415216996077618,0.7372671057759066,0.0140659949721886,0.2953420590219304,0.4122147648948372,0.0353011962482369,0.0109477736798534,0.0256248614226001,0.3491502104294749,0.4045030971009064,0.0298059722986869,1.0,0.5255141591653913,0.3572405814646484,0.1748604215900388,0.9499853585058778,0.006243389911178,0.5168400622170248,0.0127619834413893,0.0821457561952929,0.8556969007601414,0.0051802694592421,0.018877454982121,0.1026650196748909,0.0345428495674741,0.0069812980203296,0.0348129257653687,0.4879941171782428,0.0,CCOC(OCC)C(=O)c1ccccc1,3,1.551,5855.980312363923
4516,0.5748156156947626,0.9391443331165624,0.018571230626101,0.2549184800595402,0.5135708325650498,0.0237255842306579,0.0115806265804246,0.0375287219907744,0.3473632040485458,0.3544424480603033,0.0554540282741172,1.0,0.5007647990724393,0.3568980477049376,0.1744545981540485,0.9483499510862308,0.0112288585862467,0.0091411779822622,0.0168495537077279,0.0280895348853616,0.9951940734446346,0.0144669953948101,0.0191144697746177,0.1951636470613911,0.0217606316467063,0.0139625960406593,0.0347355476234256,0.4883115897491594,0.0969563829429719,C[N+]1(CCC(C(=N)[O-])(c2ccccc2)c2ccccc2)CCCCCC1,2,2.097537425,2800.0000020919792
4517,0.4413978931103053,0.7285671919433148,0.0067578534808685,0.2749130596937021,0.357201045589362,0.0118621935246749,0.0095525361131658,0.0059087712177403,0.3472887425981935,0.2974301491392351,0.0489479309358998,1.0,0.4497614344806672,0.3585505027395768,0.137121464666508,0.9564123540435208,0.0,0.5205895467919961,0.0061313553995079,0.0539789362881981,0.8556384878435256,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0128254634190825,0.0348050362324705,0.4880212009350628,0.0,C=C(C)C1CCC(C)C(=O)C1,3,1.307458954,7499.9999950626225
4518,0.9956554085327902,0.4913623220961189,0.008008867950672,0.3228024254754235,0.1572283478293697,0.0234964428933982,0.0035846690022741,0.018650729872814,0.352017521867157,0.3158679661849092,9.134120781371808e-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,0,4.10761015,5.000000005104434
4519,0.4430799512813053,0.9378658789917504,0.0281319899443773,0.0307401406590629,0.486309349306123,0.0684527993982385,0.1357305416309274,0.019454453114988,0.3490792314073082,0.570101058352935,0.0499645747147606,0.830761636397069,0.5975034892114971,0.357242073087411,0.1809298529558935,0.8698209137812086,0.0197484519886726,0.4208403586886667,0.0290476104955011,0.0,0.8566757277211076,0.0051802694592421,0.0451648660785017,0.110530894887371,0.0349164124699611,0.0069812980203296,0.1650821927991699,0.487881240487496,0.0,CCOP(=O)(OCC)OC(C)=CC(=O)OC(C)c1ccccc1,1,3.721529066,65.00000002291794
4520,0.9965228842369724,0.9361509318588956,0.0113541439854312,0.2758483327145741,0.4042359809420454,0.032587057488373,0.0660272404094886,0.0101390340728975,0.3532164314846137,0.5009154611804384,0.009205005846731,1.0,0.7859416198997943,0.3573618190965821,0.3319431656833434,0.950660866987615,0.0119117249191058,0.5733837086113738,0.0103015391246565,0.0,0.9966162729070538,0.0485835569825011,0.0363905419227017,0.0676609755660857,0.0512502846513989,0.0148320227955123,0.2040017842439519,0.4131886685243023,0.1831618338198853,FC(F)(F)c1nc2c(Cl)cccc2[nH]1,0,4.060040736,19.210000017477373
4521,0.9965229312881344,0.936151008669878,0.0113541439854312,0.2758494666277786,0.4163292694405369,0.032587057488373,0.0109948437093846,0.0101390340728975,0.3524410933133731,0.5007805609749885,0.0288960608564836,1.0,0.674404516817238,0.3571489700336742,0.2393437227160886,0.949740175518776,0.0119117249191058,0.5677258532150542,0.0103015391246565,0.0,0.9966163701415192,0.0432725513204085,0.0305301668160327,0.1003513310244606,0.0406773778846502,0.0153025948741964,0.0608762997725669,0.4131886435684951,0.1714388930200149,CCc1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.883641159,28.000000031877022
4522,0.4440350819181482,0.9398482310696334,0.0251786456580692,0.0333542942835123,0.3797741289793526,0.0424399056824544,0.1358612410557083,0.0198531053407251,0.3457706528598531,0.5122088981680476,0.0671547947604707,1.0,0.5847935438149536,0.3611738326778799,0.1259177763724207,0.8475007803515101,0.010321898159035,0.5832049352733868,0.0258544207180186,0.0,0.8554520762089054,0.0,0.0301484667510684,,,0.0,0.1745527651740607,0.487940523229446,0.0,CCCCCCCCOS(=O)(=O)O,2,1.817678969,3199.9999974189395
4523,0.4394225936732947,0.9364296059991102,0.008008867950672,0.2606747667242608,0.4701893983494638,0.0126340903972739,0.0113170760410352,0.0119034857091006,0.3525700559321254,0.2892634020561688,0.0795976568394151,1.0,0.4252004935263453,0.3571649928734756,0.1450644542283934,0.9496476384849808,0.0,0.578211558652928,0.0072663924857671,0.0,0.7110160612740744,0.0192038120407299,0.0056582815586783,0.1511044722691927,0.0233431760144618,0.0096190975643118,0.0347353315861249,0.4883121886970142,0.0,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,2,2.156,2000.149562395424
4524,0.4440636118498144,0.9398495607223996,0.0288327164037292,0.0333533346635408,0.4571179892647585,0.0541594070442354,0.1358613107316356,0.0332107016220774,0.3457662160296204,0.5124419322129745,0.1050527135947942,1.0,0.5461285121056675,0.3609926043163239,0.1179976188586396,0.8475001824032541,0.010321898159035,0.4964566536748225,0.0291697347389594,0.0289035036829259,0.8554848124780111,0.0,0.0367764856752709,,,0.0,0.1745527686086078,0.4879140203160287,0.0,CCCCCCCCCCCCOCCOS(=O)(=O)O,2,2.1920571580000003,1994.9999981333222
4525,0.5741348653628424,0.7612474352261699,0.044739602921673,0.1140210712486896,0.5144353084347807,0.0718023658577546,0.1358804824441484,0.0582237010188494,0.3468393268665304,0.4445057715311092,0.0366272727167076,1.0,0.7326736383568737,0.35875555098885,0.2555748850059906,0.845031101242521,0.02904454724793,0.4150511138276287,0.0598229198469854,0.1011743182089063,0.8567458648527201,0.091384911858581,0.0632364316949311,0.1518663029699375,0.1506982195505245,0.095181607689888,0.1745175791547054,0.4878635955000924,0.1032580966264945,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,3,1.59818404,10000.000007637536
4526,0.5815756717748723,0.9410127454402362,0.0386032977691561,0.0322115025815435,0.4007145222802297,0.0442713023686824,0.135916583951046,0.0181512086878355,0.3455530271140128,0.4593980258714691,0.0175316273635084,1.0,0.7668595412204272,0.357207111849239,0.262941456049044,0.8461925886738458,0.0197891009340801,0.5244526409522504,0.0380345180582245,0.0530777646239325,0.995201175012498,0.0124260028731327,0.041930898159425,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516897243984,0.4852850409188374,0.0899711767907285,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,2,1.76748991,3710.000002662984
4527,0.5766668294354276,0.7537273231390108,0.0307131970149844,0.3327188406056643,0.3607578458841398,0.0,0.0077276498105531,0.0202154927284824,0.3548302623535325,0.4098747338929219,9.134120781371808e-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,Nc1ncnc2nccnc12,2,2.295577431,744.9999991789391
4528,0.5734048519309318,0.7399226791110344,0.0242562204319167,0.3385552639633039,0.3402484215766753,0.011719501361781,0.010703606650622,0.0072497633910528,0.3526572700077234,0.3618172107579402,9.134120781371808e-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,1,3.2953157180000003,69.99999993179094
4529,0.4426943472771285,0.7084335057716208,0.0281319899443773,0.3036386812356791,0.5050995607187743,0.0706023924964739,0.0068004046938922,0.0522039270940157,0.3488668633245977,0.4047486904357039,0.1152692888959659,1.0,0.5031194751157465,0.3613932047394871,0.1205305480593698,0.970315525719874,0.0118500928581839,0.4124674997219497,0.0255239668827786,0.0578070073658518,0.8568902907989429,0.0,0.0381411248788481,0.0765462685402297,0.0048356959214902,0.0,0.0348649570138711,0.4878635234570887,0.0,CCCCCCOCCOC(=O)CCC(=O)OCCOCCCCCC,2,1.942028926,4280.000004807033
4530,0.5743379921229554,0.7515261890638548,0.002565371444407,0.2803469241999508,0.4851317164946561,0.0,0.0112946260432553,0.0324965859004493,0.3529538630755608,0.3152249083207539,0.0292568759261472,1.0,0.4662245766021149,0.3571690820809488,0.173784253710612,0.9496679289415284,0.0,0.4908512768194298,0.0023275444047341,0.1070253057093176,0.7138240305781666,0.0216396650564988,0.0141951006972145,0.2690490271138456,0.0592249377945446,0.012091962873991,0.0175263296139372,0.5355103787417643,0.1214529147197927,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,2,2.565909772,800.0000000496437
4531,0.4422697890882034,0.9361396553423535,0.0104119242265286,0.2662748417463353,0.3807538320502311,0.0235816948864559,0.0076914079375622,0.0127756549743119,0.3490412401214995,0.394168882598169,0.0788555612468242,1.0,0.4605344185908996,0.3602755791053902,0.105958613495402,0.9646959581227982,0.0,0.4106719657849105,0.0094466694204486,0.0,0.8565233141066277,0.0,0.0122815938496845,0.0173136086378748,,0.0,0.0348392747711299,0.4879543490729471,0.0,CCCCCCOC(=O)C(C)(C)C,3,1.395139936,7499.999992486637
4532,0.4425980811246739,0.7336939440431915,0.0375423108137532,0.3398205393068851,0.3872641637741809,0.0616266582411716,0.011126107911347,0.0276174747032945,0.3468508420700094,0.4344741457461163,9.134120781371808e-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)c1,3,1.260340445,10000.999996301302
4533,0.577511851919265,0.9356623500281944,0.0793206516360181,0.2541766080428979,0.7138964625148484,0.0943267795458238,0.0135550949065147,0.0509148936453098,0.3251937147119358,0.4673780090896245,9.134120781371808e-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)c1ccccc1,2,2.481714055,3499.9999959902334
4534,0.5736021447947042,0.744875943971184,0.1001682535283754,0.2548589484804796,0.5598645412000537,0.1624139970935751,0.009577784582507,0.1571599935208102,0.3524454241843918,0.3845640869229959,0.1267471457221333,1.0,0.6066569597616799,0.3585263732015907,0.1522773805374479,0.956267715825702,0.1043722850428469,0.5202372912371256,0.0908819884700345,0.0812244910585268,0.8541063846576036,0.0516406570537201,0.0848526973087702,0.2130082911600873,0.3586291978867227,0.022554550327685,0.034856292390166,0.4881202037333917,0.0380352477015404,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,3,1.3957578519999998,19999.99998451668
4535,0.5747138094102742,0.7107266751989473,0.005103030542964,0.367219926965011,0.2985561108916494,0.0,0.0097580536055584,0.0051008047451051,0.3418446365071382,0.3083975123267857,9.134120781371808e-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=Cc1ccccn1,1,2.48520953,344.00000008782376
4536,0.5742481844812095,0.7430500570883883,0.0209861636216077,0.286281420737177,0.5204904686726864,0.0362157852837298,0.0660275527646488,0.0676030378715089,0.3473366272602828,0.4334465893961292,0.0090066018551187,1.0,0.6095005582587644,0.3570341006366418,0.2034874142941747,0.9489645098472576,0.0059250464290919,0.5094081909305939,0.0190406063109498,0.1651313979502701,0.8556721167716478,0.0261458908480025,0.0386217397447495,0.2536925194466334,0.0352243937897476,0.023910046043917,0.2040017889236775,0.4879368406778847,0.1041406011912904,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1,3.027539495,365.0000000238917
4537,0.5749893993673945,0.936382373538417,0.0461212613076268,0.1159541313957382,0.5677717865831801,0.0725742627303536,0.1356455666546664,0.061788304794308,0.347208159937801,0.4371588038906568,0.0904450959262664,1.0,0.6378169538599954,0.357070535042779,0.2335704433997494,0.8493469210080632,0.0514814628491902,0.4449114401131472,0.050932993301126,0.0207670701090875,0.8567448079213458,0.1622394562020335,0.0569686734827295,0.3179848102483561,0.2317730455104294,0.1678822081176046,0.1745017059760935,0.4878635999955381,0.0764417736328517,CC1(C)SC2C(/N=C(\O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O,2,2.04586688,4449.9999995372655
4538,0.1005065616618934,0.2816298084188692,0.0,0.2891405776782102,0.0,0.0,0.13586405251895,0.0059968734132944,0.2820421278114958,0.2141814570363599,9.134120781371808e-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,1,2.1013515330000003,365.0000000226148
4539,0.5755054314568084,0.7457696715174763,0.0164136265563451,0.1184677977226453,0.4146210219804255,0.0118621935246749,0.1356451635763912,0.0236894268956816,0.3491637041654004,0.3687950588574624,0.0103079165089854,1.0,0.6539260743133126,0.3570247578410468,0.231696504425689,0.8493949800359123,0.0,0.542878599308579,0.0239794543919828,0.049506085903579,0.855646825367705,0.0167359490870049,0.0258852310270891,0.102250977764965,0.0456588129002588,0.0209478233058452,0.1745016961036077,0.4880207888809158,0.1673673788678195,Cc1ccccc1C(=O)NC1=NCCS1,2,2.383013745,911.9999992636043
4540,0.4414465496570428,0.7599631468940747,0.0140659949721886,0.2750819579847974,0.4358127256330936,0.0353011962482369,0.1355730729002225,0.0190995184572303,0.3473066936516812,0.389863174767888,0.0394734512273189,1.0,0.5745666017862405,0.3570219024787795,0.1844558184889956,0.8507520782704822,0.0,0.3780492679654534,0.0266985147536861,0.048677497658882,0.8556727144612437,0.0131803204529878,0.0243737217637472,0.1198842494782997,0.0823457121221682,0.0045344860777466,0.1744982679137012,0.488003459920416,0.0,CCCOc1ccc(C(=O)S)c(CC)c1OC,2,2.420006975,967.0000007770827
4541,0.5764475199727068,0.9352138303811708,0.0485243175834834,0.1202051989104933,0.5567972696133053,0.0829629978049481,0.135542196248894,0.0849050528315001,0.3488822379970531,0.4936716801449277,0.0484803835295788,1.0,0.6939284150764954,0.3572206530742399,0.1947113181066275,0.8521848182504922,0.0235190284536742,0.3877857181883389,0.0531132702358075,0.1757556954660624,0.857291035928882,0.0514704013165773,0.0838980988427582,0.0821591173766451,0.0874170977293974,0.029405360275171,0.1745026652849703,0.4876303003972957,0.1859283041633202,CO/N=C(C)/C(=N/OC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)N(C)C,0,4.695,10.00217598453307
4542,0.5736094169940029,0.7543287326951686,0.0262871394920722,0.323412921791979,0.4839774461986096,0.0363584774466237,0.0124417225772647,0.017230448603264,0.3472981883086043,0.4282064082206236,9.134120781371808e-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)Nc1cccc2ccccc12,2,2.216376163,1770.000001944763
4543,0.5769614622338761,0.7537648723324263,0.0318612799144876,0.3323392942706235,0.3444439853958742,0.0,0.007714672142459,0.0202154927284824,0.3548305083792463,0.4088815798613334,9.134120781371808e-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]cnc12,1,2.77472592,226.99999977630068
4544,0.5736088180948646,0.7148061676165356,0.0195292860112037,0.2978476178525293,0.3988977150794286,0.0244962839219488,0.0660277103319461,0.0111961671869409,0.3491144343458487,0.3675225038550878,0.0103079165089854,1.0,0.6754587963910964,0.3574361563963846,0.2431514571262269,0.9509707336537486,0.0,0.5584745400570974,0.0177187909699897,0.0734770757811754,0.8556436311734584,0.0125062767852494,0.0239482499222809,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.2040017839631378,0.4880122788818253,0.0896693791431304,CC(Cl)=CC(=O)Nc1ccc(O)cc1,2,2.126957082,1579.999999793238
4545,0.581596673904526,0.7712269056701783,0.0295057305172311,0.3036456459432971,0.5142152340639384,0.012180793724421,0.0122222701297797,0.0425117167160282,0.3473206275561057,0.4504193000964387,0.0285147803335563,1.0,0.5900977026984663,0.3561132766134157,0.197448670529407,0.944840104443737,0.0,0.4957699422632683,0.0267703525439557,0.1028682498593091,0.9952015176040032,0.0341281081283092,0.0386197312318863,0.2539515030950309,0.1206974001869901,0.0146828195105527,0.0349586856444576,0.4852881836104656,0.1969245007839903,CN(C)CCCCC/N=c1\c2ccccc2[nH]c2cccc([N+](=O)[O-])c12,1,3.745679018,63.300000006474484
4546,0.5741569691392396,0.7404074901896851,0.0257606049209208,0.295423708648038,0.4628536429588246,0.0588828911346929,0.0106943742824744,0.0443076463137338,0.3489074314606515,0.4720019553903422,0.0295314241124171,1.0,0.6045823024573602,0.3574501497291033,0.1806478078235754,0.9509626187658808,0.0119114438038247,0.385802233143741,0.023372425064205,0.061935490103266,0.8567441975817932,0.0103605389184842,0.0379780807630018,0.0985744991895899,0.0491289163391381,0.0060459814369954,0.0348503369432005,0.4879067363042788,0.0651108045563479,COCC(=O)N(C)C(=O)Oc1ccccc1OC(C)C,1,3.604,70.01354744913827
4547,0.5815894528441932,0.7538305652858944,0.0300560185276826,0.1176897055880257,0.5562279044457404,0.035762488610877,0.1356456160525991,0.0424909891384308,0.346850779509869,0.4315121778801614,0.0912233821141349,1.0,0.6184302747976675,0.3572385208900733,0.1987485892977616,0.8493182479663698,0.0102208363497714,0.3804697151318142,0.03635710565543,0.1841860382675319,0.9952020086984572,0.0627665866004732,0.0521867154558872,0.3053520816884782,0.1178002339006485,0.0705725965453126,0.17450170493748,0.485286106603961,0.1213515490138514,CC(=O)N1c2ccccc2SC1c1cc([N+](=O)[O-])ccc1OCCCN(C)C1CCCCC1,2,2.1276665180000003,3499.9999965045868
4548,0.57360174189046,0.7131706069158252,0.004762564579663,0.3592808959636464,0.3888966969920191,0.0,0.0108982947178405,6.257541731269304e-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)cc1,2,2.035345057,1560.000000469241
4549,0.4397625843779293,0.9378630320946572,0.00365407074566,0.014573451737933,0.4120085155038243,0.0111922302880862,0.1437324944659799,0.0129703562241715,0.3514750812730213,0.3209438719975463,0.0277482026646801,0.9208541479696276,0.7035681178583457,0.3574705858365176,0.2378170612883888,0.8231147103142272,0.0054260711863822,0.5215192665153838,0.0274528115515166,0.0992497149237501,0.8531459547054512,0.0125062767852494,0.0322023360329076,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017905915091,0.488276430672522,0.0,CCOP(=S)(CC)Sc1ccc(Cl)cc1,0,4.939166741,3.2299999988432897
4550,0.5815909170397695,0.7611184281989645,0.0440784655278212,0.2668341506009833,0.5649294895156126,0.0593441834973329,0.011390034500213,0.0554415107404621,0.3472007371741277,0.431950583993548,0.0389142321660431,1.0,0.6127910410858082,0.3571115255778472,0.2094222290707596,0.9494241025305096,0.0284849570395395,0.4061755802826441,0.0399920978430703,0.1861410024669475,0.995202437125598,0.0296864255798489,0.056352522262971,0.2719256162510033,0.2140673082060459,0.0170830471024723,0.0349654482923308,0.4852839130830065,0.1097576268936975,COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,3.1756685210000004,320.0000000281486
4551,0.5747127260163956,0.7131706069158252,0.005103030542964,0.3223872896981369,0.3888966969920191,0.0,0.0110916241014777,0.0051008047451051,0.6190747963040955,0.3094600522127956,0.0095658209163945,1.0,0.470311365606498,0.3571883609487476,0.2330151450511945,0.949769759424866,0.0,0.5360845530744532,0.0046299455828738,0.0542193706370654,0.7136264855475887,0.0126890169052664,0.0066457586496363,0.1194173077088863,0.0072535438822354,0.0123889882138591,0.0175673559620682,0.5354242221290151,0.096226204900192,c1ccc(Cc2ccncc2)cc1,2,2.455,593.5668737337122
4552,0.5958603157302378,0.7422074328513283,0.0253330430135196,0.2866423272465185,0.5121872375840811,0.0118621935246749,0.0113154375635448,0.0220286072592552,0.3488392829394998,0.4177053658459755,0.0383550131047673,1.0,0.5789976984425628,0.3571413822764463,0.2241457908682383,0.9495634491092384,0.0,0.4918087657351757,0.0229845009967493,0.0773092171141717,0.8558427950689275,0.0251896231199953,0.0326496644676412,0.2378317743065993,0.0539425339374793,0.0175901849028566,0.0348150845776452,0.4879702886342136,0.1510401522092757,CC(Cc1ccccc1)NC(=O)Cn1nc(-c2ccccc2)ccc1=O,2,2.42,1320.8463969089676
4553,0.4422728636412023,0.967950386766502,0.0104119242265286,0.2260659533963331,0.443901395296608,0.0235816948864559,0.0663732567647265,0.0270106335278898,0.3491038683893999,0.4130215480436373,0.0208701100938252,1.0,0.7088433795875766,0.3588709355777332,0.4320587234814551,0.9572203695368544,0.031650394244595,0.4113535463247346,0.0094466694204486,0.0258894014028364,0.8565204445804268,0.2081756416600319,0.0476644616188164,0.0297581444920154,0.0737783374074686,0.134559344474823,0.2040473337970076,0.487954316557931,0.0,O=C1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1,3.531292751,104.99999998552728
4554,0.6024006349170381,0.935405969854816,0.0177952849422989,0.2701516751018232,0.3343196884589607,0.0126340903972739,0.0067868622219097,0.0166112065378025,0.3524163888882371,0.2973173320148907,0.0677950960093707,1.0,0.5479530883725603,0.3610559007486396,0.102375020606031,0.968816208557079,0.0056825382207575,0.5156577184322828,0.0161455433630861,0.0,0.7401146696403568,0.0,0.0182660711275802,,,0.0,0.0347354069447983,0.4883121610635702,0.2392762136851897,CC(C)(C)/N=N/C(C)(C)O,1,2.642,328.8663729397564
4555,0.4413921240413816,0.524010463698947,0.0067578534808685,0.3000577912099408,0.3794758796189357,0.0118621935246749,0.008769868415263,0.0064171610508044,0.3417742722871825,0.3386377753966407,0.0861037541776324,1.0,0.4275137932016021,0.3592430810175497,0.1139025092694431,0.9597373265383994,0.0,0.5395747811504699,0.0061313553995079,0.0,0.8546102201688297,0.0,0.0056717517997601,,,0.0,0.0348049580223128,0.4880212375027924,0.0,CCCCCCCCCC=CC=O,3,1.3857420809999998,7500.000001534977
4556,0.9965237207022593,0.9361538503715,0.0178744630732991,0.2694268963253021,0.500419707358136,0.045221147885647,0.0660693950977548,0.0229865197488916,0.3530207082935379,0.4834190178509838,0.0555506379220386,1.0,0.7471161106702565,0.3564995211742249,0.2540508760361523,0.9463817379324764,0.0178409249185401,0.5384831365673706,0.0162173811533557,0.0719678091893293,0.9966175444778488,0.0327566522184214,0.0482539517986026,0.2103891692653278,0.1680780990487041,0.0237548044360328,0.2040105822004556,0.4131883822944587,0.1065334417737766,OC(c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)C1CCCCN1,2,2.524265582,1133.9999989790963
4557,0.5742287806464395,0.7033535022454656,0.0092915536728755,0.3206924908443572,0.238286411496581,0.0126340903972739,0.0035970307618354,0.0377214998493679,0.352450652307626,0.2518818601690868,9.134120781371808e-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,2,1.816523977,1360.0000005381896
4558,0.5747350802484543,0.772254462827211,0.0353807478374472,0.2844127781663694,0.5144051847740263,0.0345101948086376,0.0121696925812667,0.0178138843021044,0.3488431682140539,0.4845787109082278,0.0504321221210816,1.0,0.5868357188322494,0.3562001199965003,0.2164394801681319,0.9449234382060696,0.0168316337872759,0.3853737488102169,0.0321007165819579,0.0501023048547095,0.8568446088236249,0.0436166740846597,0.0381719137212847,0.1838279623178093,0.2468847343600499,0.0111417164908272,0.0348581309767728,0.4878913280926351,0.0492912135231762,Cc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C,3,1.67564394,7500.00000046907
4559,0.5732583353810956,0.7463363882948039,0.0311249232961855,0.296286517001899,0.4738695857051263,0.0471633897729119,0.0660692823755207,0.0122564220680477,0.3472515731575296,0.4687028141256953,9.134120781371808e-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,2,2.1154574,2500.000000244997
4560,0.5747757239158606,0.7355390885519776,0.0093232249252756,0.3190260855601007,0.3014242434805936,0.0118621935246749,0.003603620225368,0.0435465947825855,0.3491125828664806,0.3865830673705305,9.134120781371808e-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,2,2.265777658,618.9999993588
4561,0.5736071009484498,0.7081215518036136,0.0262871394920722,0.2999498155546925,0.428428206287736,0.0363584774466237,0.0084877225648891,0.0238464449461334,0.3417548038139529,0.4215413531215405,0.0758871788764607,1.0,0.5453083193831891,0.359503236115377,0.1331717745455989,0.9610842867263168,0.0059250464290919,0.5503188325658736,0.0238501463694976,0.0280895348853616,0.8558238556479962,0.0,0.0235597929046935,0.0529377099239624,0.0048356959214902,0.0,0.0348431104665494,0.4879123495610276,0.0720510216430705,C=CCCCCCCCCC(=O)NCC(=O)O,2,1.838545068,3500.000001024405
4562,0.995656358363996,0.7320899157017678,0.0096557730754765,0.279528185116445,0.4842670714335918,0.0108623524961243,0.0110716230588363,0.0120693226691733,0.3548175455613757,0.3440835470508151,0.0563790003980231,1.0,0.5290631373245671,0.3572593171708883,0.2025081032640094,0.9501421391311412,0.0,0.5303059230715308,0.0087606185233742,0.0492196822288101,0.9951923851195176,0.0240310546971247,0.0196665596046889,0.248891044391988,0.0463244140048003,0.0352416337297921,0.0608287774247067,0.4132596173635426,0.1182016809751972,Fc1ccc(N/C(=N/C2CCCCC2)c2ccccc2)cc1,2,1.927794037,3500.0000009383084
4563,0.5734029559464056,0.7080221133954804,0.0206021496862566,0.2678189541285117,0.4144234112673308,0.0,0.0081887348700303,0.0122777884369233,0.3545228624256142,0.2314658179224769,0.1031921798796517,1.0,0.449964583414397,0.3600234440679935,0.1063738604883469,0.9636514519722628,0.0,0.6969924494362508,0.0186921930281424,0.0528631719455289,0.4436471823927424,0.0250125535704988,0.0116970727645728,0.184745215781872,0.0222338363809502,0.036275888621973,0.0174346985644888,0.5357255270596407,0.1467837833512243,NC1CCC(CC2CCC(N)CC2)CC1,1,2.690516192,429.00000047697023
4564,0.4399132281144513,0.935422327881236,0.00365407074566,0.2558283896151488,0.2785778217571907,0.011719501361781,0.0660243584055625,0.0193641792178506,0.352665307335531,0.2894993666612154,0.0103079165089854,1.0,0.5811395614472971,0.3606183234414086,0.1569666119334867,0.9663031496628408,0.0,0.4933254587300762,0.0033153140209407,0.0494128546500534,0.8532406157009791,0.0109890109890109,0.0120614609563353,,,0.033519028279168,0.2040017801200886,0.4882404184478768,0.0,CC1(CCl)COC1,2,2.032053655,1120.0000003399277
4565,0.5818340996639793,0.7573977664256475,0.0445693699400225,0.2823889982548161,0.4647366622559202,0.0479432823352981,0.0110433655896845,0.0160506598092087,0.3468357607185093,0.5003964414683928,0.0489479309358998,1.0,0.6778352537054728,0.3571504221445905,0.2130012536008925,0.9496086127302358,0.0269890970192596,0.4536221808993861,0.0404374921427416,0.0811672995092941,0.995358070120176,0.011912857576339,0.048503816390608,0.1031977620621949,0.0980736670750325,0.0045344860777466,0.0349825616546155,0.4852275401809121,0.1266328164496248,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O,1,3.672485778,59.99999994156019
4566,0.5756088390723277,0.9377309859140796,0.0362833785308497,0.2564980261689187,0.4752804322023298,0.0363584774466237,0.0101819598365078,0.0337670353498531,0.3472349719287259,0.4315923672791153,0.0586052871757957,1.0,0.6240122681524882,0.3579209824138168,0.1924510328200651,0.9535143459711808,0.01142290383536,0.5363455967628763,0.032919667391031,0.0271096853185327,0.8558312787879729,0.051715574234725,0.0375844364487917,0.0903651018063679,0.1075463999441725,0.0191772829707475,0.0348431540441725,0.4879123220814235,0.1821331137464265,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,3,1.586339709,7499.999995756019
4567,0.4414268962982943,0.705574349976262,0.0117183633880322,0.2899621396641573,0.2164845022024385,0.0235816948864559,0.0051469348759367,0.0192663674990926,0.3418463905776076,0.3757781902320981,0.0090982735100735,1.0,0.5964067070658906,0.3626579038712698,0.1909326136994999,0.9761813763479992,0.0,0.5165155674074086,0.0106319929598965,0.0,0.8546396241278355,0.0,0.0117208357976712,0.0258174941318504,,0.0,0.0348071023988603,0.4880093450841372,0.0,O=CC1CO1,2,1.928293412,850.0000004544657
4568,0.5886983920732385,0.7327332835208524,0.0467348918228785,0.3326272904745935,0.4917643999306131,0.0468336806959526,0.0111204415132279,0.0350693977985469,0.3472395064012807,0.4279495061807492,9.134120781371808e-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)N1,3,1.6261792590000002,7432.00000490347
4569,0.440043942359533,0.7124619048563307,0.00365407074566,0.3148270295374595,0.3568115699228228,0.011719501361781,0.0109549615252987,0.0072497633910528,0.3524353854618312,0.3301285000162076,0.0292568759261472,1.0,0.460981492267459,0.3572355890010741,0.1594635129772204,0.9499599265702564,0.0,0.3750882646798611,0.0033153140209407,0.0,0.8535869584520166,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347571615276244,0.488221300964646,0.0,CCCc1ccc(OC)cc1,2,1.5332779719999998,4400.000002073985
4570,0.3462567403974992,0.9363302475301756,0.0,0.2375604477772784,0.2960039896622891,0.0,0.0664102493280951,0.0152760184644877,0.3524488726047733,0.3388448189174451,0.013621917163017,1.0,0.5999106173045115,0.3627248803412937,0.4150306842534401,0.9751498341178408,0.0091016364808979,0.7249233026861021,0.0,0.0,0.571523318779773,0.0,0.027872545854867,0.0064543735329626,,0.0,0.204040562653178,0.7940784472693785,0.0,ClCC(Cl)(Cl)C(Cl)Cl,2,2.421816788,818.999999583568
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4580,0.5760579160202883,0.9377057984237526,0.1286684217819038,0.2476929485216003,0.5886953702140971,0.1715324235117714,0.0074641972651017,0.1663237472953435,0.346828318705819,0.4644231263374416,0.1450355585129229,1.0,0.6645161732924759,0.3607155341148874,0.1535235542101494,0.9668268110623438,0.1157067034746751,0.4375388371227176,0.1167400010775667,0.0,0.8566513146984517,0.08255578772536,0.1164222462029021,0.0749461277413303,0.4016027409680136,0.0391629173564782,0.0348943914523421,0.4878926735414498,0.1406035560738961,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,2,2.36963436,2500.0000007273375
4581,0.4424273712474189,0.958626190950064,0.0239276311882657,0.238227387898007,0.5417330981510458,0.0473060819358058,0.0102559549569077,0.0234512669090392,0.3472223173098454,0.3924238607717388,0.1526996603239684,1.0,0.4831767529220871,0.3581655523883345,0.1550660883450136,0.954481423370408,0.0055595223406923,0.4228083360471493,0.0217093802194644,0.0798683376910345,0.8567534388412548,0.0913528301737144,0.0242117223163438,0.3373896935087302,0.1185360535269687,0.0801636280363629,0.0348500523884948,0.4879005724445766,0.0,CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,3,1.6176146319999998,10000.00001098517
4582,0.5740549276391287,0.7474345836791936,0.0080405392030721,0.3343488158954318,0.4126653414376316,0.0118621935246749,0.0109750738298537,0.0126500513786984,0.3491342632815511,0.3569234284931328,0.0307410671113289,1.0,0.516419913669697,0.3572049452682522,0.1749573564866259,0.9498883814747436,0.0,0.5138169962088949,0.0072951276018749,0.0535126528546587,0.8556526619852836,0.0115556796277628,0.0130263272605951,0.109122194178415,0.0239506741958061,0.0060459814369954,0.0348051343549039,0.4880208226345996,0.0903674579136063,C/C=C/C(=O)N(CC)c1ccccc1C,2,2.132,1500.0486142179427
4583,0.5736082259222599,0.7300385650061548,0.0330449929729408,0.1183870304774342,0.4780089713264214,0.0482206709712987,0.1356950582942061,0.0464638228211976,0.3472273160267077,0.4214446283767176,0.0279555612722805,1.0,0.6685971920943358,0.3572688029881915,0.215249889170453,0.8490223516014513,0.0119220905913562,0.5450259561254782,0.048156462707207,0.0775956207889407,0.8559981265086475,0.0051802694592421,0.0425206463366568,0.1432936715650808,0.0413540817641928,0.0069812980203296,0.1745110562403187,0.4879010703070576,0.0568522152024763,CSCCC(NC(=O)CCSC(=O)c1ccccc1)C(=O)O,2,1.931272213,4000.000003188423
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4586,0.577234858270659,0.9364605236669468,0.0354242958094974,0.1158404189128837,0.4874536024036362,0.0238309007783555,0.1357918970506059,0.0307544962680463,0.3253208432707579,0.491607408144128,0.0321397067528783,1.0,0.900010642491385,0.3590287719766209,0.3472401145428209,0.8478275551961972,0.0138612895070346,0.5139835197343209,0.0594026687739084,0.0831011135840619,0.856852538617211,0.0387813844113108,0.0741116956846811,0.0377508792836546,0.0305022958324329,0.1202768911524613,0.2040282200197591,0.4876756890883517,0.2051160293167593,CN(SC(Cl)(Cl)Cl)C(=O)ON=C1SC(=C(C#N)C#N)SC1(C)C,2,2.904479241,537.9999993837032
4587,0.5741386391489003,0.7634465075023447,0.0165996951641956,0.2792470517908663,0.5459749743697598,0.0360730931208359,0.0120971070505087,0.044400297990044,0.3524453611853256,0.3895406535401794,0.0469045206894423,1.0,0.5181726581503452,0.3564737251792956,0.1959720913590175,0.9462212276142864,0.0,0.3750674610455649,0.0150607927300156,0.0794020542574952,0.8537561777763367,0.032868178393137,0.0257513593359628,0.4165493030277755,0.1696224454533288,0.0167517576133235,0.0347723134298795,0.4881715589138394,0.0434803844618323,COc1ccc2c(c1)-c1c(ccc(OC)c1O)CC(CCc1ccccc1)N(C)CC2,1,2.921737444,499.9999995183136
4588,0.4394282183799729,0.7394831682115209,0.008008867950672,0.2998092257184311,0.4214053612641641,0.0126340903972739,0.0109731752083734,0.0052246875684245,0.3526666545709417,0.329927255680522,0.0861037541776324,1.0,0.4309371199256104,0.3572311353298247,0.1352032304151124,0.9499242672292264,0.0,0.6148521067524538,0.0072663924857671,0.0,0.7122061852177872,0.0125062767852494,0.0058774851632237,0.0949751703109792,0.0145070877644708,0.0060459814369954,0.0347354023896483,0.4883121833473365,0.0,CCCCCCCCCc1ccccc1O,3,1.34312488,10000.00000613581
4589,0.4394243713696875,0.937502040973275,0.008008867950672,0.2540495099700274,0.4119447274085981,0.0126340903972739,0.0104696702487309,0.0113950958760366,0.3527143845873417,0.2700698306726191,0.0696556297245132,1.0,0.4275380812356322,0.3583447588429628,0.1240900681983305,0.9554175961608354,0.0,0.6073282846248524,0.0072663924857671,0.0,0.7113030525047278,0.0411818340187519,0.0056036518987619,0.0891310126809923,0.0290743092878209,0.0458811750147365,0.0347353495985976,0.4883122366028484,0.0,CC1=CCC(C=CC(C)C(C)O)C1(C)C,2,2.221873069,1250.0000012272624
4590,0.4423044479450804,0.7078820188378669,0.0104119242265286,0.3807440180559278,0.2677615743295912,0.0235816948864559,0.008681837567014,0.013284044807376,0.3490322524197808,0.4114170558431587,0.0103079165089854,1.0,0.5453926297511543,0.359263608705781,0.1524673386776728,0.9598111902989892,0.0,0.409217763551197,0.0094466694204486,0.0265811120099755,0.8565160082571639,0.0,0.0117564506149357,0.0182557251738753,,0.0,0.0348405798911509,0.4879505786120871,0.0,CC=CC(=O)OC,2,1.495357849,3200.0000014936722
4591,0.5761961839095535,0.7613272813500858,0.0730457847542508,0.114073727719872,0.5388286430426251,0.0846856621469282,0.1358801435519038,0.0741978994217202,0.3417891236174485,0.473113681432116,0.016936217706955,1.0,0.7903536870705165,0.3580777326169028,0.2703302334400435,0.8451083256616784,0.0414658245952826,0.4790280019748565,0.0855049298683571,0.0487038047960944,0.8562669007078586,0.0993520480548406,0.0881950701434714,0.1261932231234739,0.2022054802764519,0.0955818070392029,0.1745175834230958,0.4877086074976203,0.210460317175304,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,3,1.6565370680000002,10000.000004935091
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4605,0.5769932990867488,0.7051361850821118,0.031303074090936,0.315822551321353,0.3517503524470309,0.0,0.0052098177707161,0.0380958025771906,0.3252516316468303,0.299221368849382,0.0095658209163945,1.0,0.5301197351438173,0.3622685510987937,0.1124626293092045,0.9755852214950944,0.0,0.5010658765306217,0.0284010703830749,0.1712481321618102,0.7230282630673041,0.0,0.0242126220447825,,,0.0,0.0177835595166978,0.5348713629851143,0.414325136971318,N#CCCN(CCN)CCN,2,1.535761376,4549.999995272
4606,0.4422707363251459,0.7114534380891533,0.0104119242265286,0.3162307934520662,0.4541575830673602,0.0235816948864559,0.0113317012131853,0.0127756549743119,0.3491601793635678,0.4138941963003084,0.0095658209163945,1.0,0.4903103553252962,0.3570778072792817,0.2278050185388861,0.9492158813857302,0.0,0.4144857471602086,0.0094466694204486,0.0546706468953372,0.8565206221620731,0.0126890169052664,0.0125014544365589,0.1502884383855581,0.009937452469845,0.0139625960406593,0.0348393049513858,0.4879542678992941,0.0,O=C(C=Cc1ccccc1)OCCc1ccccc1,3,1.526878364,7499.999999827135
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4626,0.5736922294966547,0.9390794701162292,0.0151744888061917,0.2501055975937167,0.506198607133461,0.0235816948864559,0.0116020560557836,0.0254992578269866,0.3472920339486507,0.3923948550688069,0.0756025080014548,1.0,0.5035204572629955,0.3568914145494111,0.1722391658068099,0.9483077830187784,0.0053748415262029,0.4131388083637604,0.0137677125051633,0.0567212543406513,0.856548241475416,0.0089724899003046,0.0183583880190905,0.2313551537633574,0.0510179336975878,0.0139625960406593,0.0348393684517939,0.4879540962274198,0.0463615165940236,CCC(OC(C)=O)C(CC(C)NC)(c1ccccc1)c1ccccc1,0,3.887360238,43.9999999719631
4627,0.4422621745007495,0.7109964334716234,0.0104119242265286,0.314283637512648,0.3805377393215589,0.0235816948864559,0.0098099316341263,0.013284044807376,0.3417672831802368,0.4765784978700275,0.0496900265284907,1.0,0.4835546276133731,0.3583755145999239,0.1379731622325373,0.9555646435932352,0.0,0.4160014952232395,0.0094466694204486,0.0,0.8552744056353412,0.0,0.0120584686198546,0.0612019171418466,0.0036267719411177,0.0,0.0348391658112792,0.4879544030996682,0.0,CC(C)=CCCC(C)=CCOC=O,3,1.482547264,5999.999999766888
4628,0.4407288448630129,0.7403033856352945,0.00730814149132,0.3146614068208802,0.3765024892077464,0.023439002723562,0.0109647838935518,0.0069294591738843,0.3527100607310804,0.4550814598944514,0.0292568759261472,1.0,0.5163339811206057,0.3572244960130041,0.1900615128184775,0.9498723712190223,0.0,0.4198455884234681,0.0066306280418814,0.0,0.8541637565889716,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0126407582727362,0.0347843347126824,0.488203387431909,0.0,CCCc1ccc2c(c1)OCO2,2,1.861275293,2260.000000798745
4629,0.5744892579676997,0.9356416367024694,0.0,0.2526389338852501,0.3842461282242707,0.011091493833384,0.005625248262344,0.0310583896178483,0.3524258177424201,0.3381705986526505,0.0788555612468242,1.0,0.3995117067447594,0.3623713105907191,0.0774571491349487,0.975398514195427,0.0,0.5249294026016176,0.0,0.0,0.5711810429244433,0.0,0.007677473680802,,,0.0,0.0175454777708582,0.5354781164847913,0.1111647585283756,CCC[N+](CCC)(CCC)CCC,2,1.7518457530000002,3300.0000004585113
4630,0.5732581118607623,0.7460804142305916,0.0311249232961855,0.3352550864826277,0.4563067549486318,0.0471633897729119,0.0110523290630507,0.0122564220680477,0.3472820026541398,0.4686149585403725,9.134120781371808e-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)Oc1ccccc1,2,2.012406934,2499.9999975972414
4631,0.9956564639709982,0.7400999835444075,0.0228230962608127,0.2928823116919657,0.4968093499663072,0.0578830501061423,0.0660274309461633,0.0239842926097164,0.3252464831949357,0.4479588008858505,0.0193148488112453,1.0,0.7072972122417673,0.3565896047617803,0.2755324049742255,0.9468226878571212,0.017757845123953,0.3947719758601546,0.0207072430452039,0.0271096853185327,0.9951936309675248,0.0265535310873126,0.0443186947238245,0.1825754143494035,0.0731219213435424,0.0101017490821426,0.2040017879956873,0.413259503781189,0.0527547727947934,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,2,2.400112279,1392.0000006516618
4632,0.5771651632341446,0.7719275598918147,0.0287733328054791,0.2290932075859804,0.4391997067533423,0.0,0.2091794543680992,0.0193726594955367,0.348893576378144,0.4774965909658888,0.0199652727488814,1.0,0.7563266112776874,0.3563446164078561,0.2757189291579917,0.9456468607200116,0.0111656055526925,0.4873040022907945,0.0261058529839621,0.0308318529378149,0.8558757493706741,0.0544380829636738,0.0455295230113425,0.05140977839018,0.071686106072974,0.0227302816333771,0.5908965428458226,0.4879707581965888,0.3083087651329118,CC#CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,2,2.033587499,2749.9999997769633
4633,0.5774939147842246,0.7488873019698864,0.0376729547299035,0.3360096599595293,0.3357982363024105,0.0,0.0098302860831915,6.257541731269304e-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,0,4.408558783,5.0000000031125325
4634,0.5740905180092202,0.7129032856251786,0.0150636394227914,0.2702404215117322,0.3563158419422922,0.0,0.1358644993127695,0.0052306613833438,0.3473426951425815,0.3251241948847401,9.134120781371808e-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)cc1,0,4.094976289,14.999999991573398
4635,0.5741362367051417,0.7042495521612465,0.0012826857222035,0.2906541163671162,0.2924617834393019,0.0,0.0660639306538991,0.0372602147628872,0.3524258177424204,0.2349407464383464,9.134120781371808e-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,0,4.1932804710000005,9.999999999130711
4636,0.4424899743044124,0.9370859930668312,0.0528593202557453,0.250867442607149,0.5959318241218154,0.0976997513620076,0.0114859725569392,0.0685971714180552,0.3471714450057217,0.4347470914336868,0.2101771839142122,1.0,0.5050399288873716,0.3568495580162307,0.1456383443130408,0.948037033703764,0.0289768284893645,0.4970152227792501,0.0479589087839657,0.0517788028056728,0.8558871058472431,0.0713130198262916,0.0483407460179539,0.3236973636396496,0.2756095933070427,0.0419079654972101,0.0348590420850938,0.4879003685564744,0.0,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,1,3.685079186,121.99999993580259
4637,0.5769663690168179,0.9378621479603334,0.0234842336546645,0.0293741866108582,0.4120229695373577,0.0336788742236962,0.135785593249095,0.0134787460572355,0.3253594667781689,0.4574708318695694,0.0103079165089854,0.862344045086094,0.6839400058830855,0.3572313692296507,0.219840338592422,0.8682956502537614,0.0075394442534882,0.4459153988454609,0.0248307322066773,0.0311036371654511,0.8546986764940943,0.0103605389184842,0.0317358264929233,0.086088332830788,0.0048356959214902,0.0060459814369954,0.1650809667026317,0.4881231017656352,0.0722437832196174,CCP(=O)(OC)Oc1ccc(C#N)cc1,0,5.460442927000001,0.7799999993836435
4638,0.5759212891191512,0.7439521940673697,0.0125022268849343,0.2691364994197367,0.3614837019612165,0.0,0.1358648029521204,0.0101390340728975,0.349057448429504,0.3763115213389383,0.0103079165089854,1.0,0.6298631160117154,0.3571349244152185,0.2541048579461193,0.8452854838705811,0.0,0.5816708082051429,0.022869560532318,0.0,0.6127566816920226,0.0383171819804594,0.0192947614110657,0.0832281087273516,0.0406773778846502,0.0214203166402932,0.174512157253986,0.5352410098149596,0.2296964323093356,Cc1ccc2[nH]c(=S)[nH]c2c1,1,2.690415619,335.0000000457055
4639,0.5740464036009267,0.7417147933988494,0.0226568221857123,0.2788435393748068,0.5533148983187149,0.058740198971799,0.0114191109167921,0.0586300635366076,0.3491030192410381,0.4261661397323416,0.0760700554077758,1.0,0.5361390426939231,0.3569965533915187,0.1696929319787287,0.9487970426102672,0.0,0.3750088217944576,0.0205563836856378,0.0264315859727644,0.8565857083700997,0.0365147320579446,0.0388933537327567,0.3094838857184835,0.0726841904762532,0.0215791241667279,0.0348470791799146,0.4879209473296362,0.0422881136369245,CCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1,2,2.809159535,707.0000006548353
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4664,0.4425152421585898,0.968098123003562,0.0498109622122369,0.2292027285565779,0.5117017980642492,0.0967851623265147,0.0100461498348413,0.0773010453813597,0.3472172973463897,0.3983562422488881,0.0840405653322973,1.0,0.5759951130065248,0.3582427566221898,0.1885900434516077,0.9547881427114784,0.0648260587729208,0.4160716810596186,0.0451931538585872,0.0302896683678868,0.8566552795129014,0.2318759466634648,0.0492203182049705,0.0985882901415791,0.1392414155549872,0.1416353619323321,0.0348600755650004,0.4879008017801185,0.0,CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C21CO1,0,4.947378574,3.9999999978852157
4665,0.4428637555195029,0.937864334963126,0.0177200657178487,0.0307405137575755,0.4545103208284318,0.0448711045117825,0.1357305595983458,0.014436951364793,0.3513481744468471,0.5701790476267755,9.134120781371808e-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,1,3.5260118680000003,108.99999996555665
4666,0.3445521342144402,0.5144258157396895,0.0,0.3037801755787825,0.1572283478293697,0.0,0.0660264747675375,6.257541731269304e-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,2,1.594,1948.9873190932285
4667,0.5741380433435472,0.939138918378018,0.0209544923692076,0.2424429495909339,0.4827540592545751,0.0369876821563288,0.0114972126107883,0.0475288508088996,0.3545143926296935,0.3884781952099525,0.0539597144001994,1.0,0.564306816219904,0.3568702981575474,0.204248844154298,0.94816102048395,0.0060587090966886,0.392245952388347,0.019011871194842,0.1003490041253531,0.8537230453721876,0.1035644591718323,0.0261340431095678,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347636286076905,0.4882052405844658,0.0645854410841814,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,1,2.855484151,397.99999989205526
4668,0.4399169036290751,0.7427555763455173,0.00365407074566,0.3302172049781832,0.4486154426946527,0.011719501361781,0.0124223499844107,6.257541731269304e-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)cc1,2,1.741277476,4251.0000043865775
4669,0.4414427263335072,0.7402946593345,0.0140659949721886,0.3370497375704795,0.3733803648578701,0.0353011962482369,0.0109231317116537,0.0207915369982847,0.3418337225437962,0.3860028506764185,9.134120781371808e-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)c1,2,1.7154183230000002,3199.999997016263
4670,0.575910628725657,0.7098932753915289,0.0113541439854312,0.2290752502426866,0.2469459154093756,0.0,0.2091794307355395,0.0101390340728975,0.3548215227624614,0.3391397516809565,9.134120781371808e-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]1,1,2.76930346,250.00000010884415
4671,0.4422533387418157,0.7539337433380178,0.0147667214315406,0.3161233065343364,0.4036143672463086,0.0244962839219488,0.0125041485142827,0.0112589689847476,0.3473645185385062,0.4018983611304263,0.0095658209163945,1.0,0.5163339811206057,0.3558656124808159,0.2492924041590602,0.9432914282001033,0.0059250464290919,0.5595795618305095,0.013397747885275,0.0,0.8556542130104731,0.0220989586662641,0.0113141141041422,0.1743745317622715,0.0456588129002588,0.0112819549522427,0.0348385610344887,0.487952989781977,0.0,O=C(O)Cc1cccc2ccccc12,2,2.300121356,933.0000007702977
4672,0.4426816971359268,0.9382070600111913,0.0368415843544013,0.2560117314957003,0.5603769796940747,0.0724315705674597,0.0116463440244747,0.0337793995012787,0.3468559611124788,0.4456786766718905,0.1317989623153039,1.0,0.516701471719629,0.3568821612163045,0.1792456544170174,0.9482402935172992,0.0229691375395687,0.3955767356396142,0.0334261238124315,0.0236892679203112,0.8559390454375613,0.0266590361447962,0.0359198033851798,0.2711147243976322,0.0395860441564838,0.0313301580026148,0.0348640749545312,0.4878636547093049,0.0,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,2,2.068733025,3999.99999925775
4673,0.5747164247957122,0.9390168190774756,0.0124111720342841,0.0202020422140324,0.4845425910555132,0.0223844605761725,0.1429333195473493,0.0117796028857812,0.3516841289844525,0.4057272682014462,0.0103079165089854,0.8808646207124058,0.6556348005412821,0.3566509049772995,0.2580994888900954,0.8265851775426399,0.0064435405345243,0.4328081362627546,0.0263105906862304,0.0738791813541407,0.8537815581581153,0.0265852036164164,0.0338076080595141,0.1823868679414704,0.0391923478606474,0.0169004686189694,0.1748346253439365,0.4882728736241324,0.0583235199071874,CCOP(=S)(Oc1cccc2cccnc12)c1ccccc1,1,3.341580914,149.99999983867568
4674,0.5736081513039866,0.7284539260149446,0.0115204180605316,0.2909589764300454,0.5196583155608633,0.0118621935246749,0.011015058687176,0.006034055035829,0.3491258338984892,0.3323304861538974,0.1431335089604328,1.0,0.4496437307759735,0.3572400840630479,0.1388253812414376,0.9500227054702144,0.0,0.5496799035357336,0.0104523984842226,0.0280895348853616,0.8556424457814925,0.0051802694592421,0.0124459909527551,0.1226834797636963,0.0239506741958061,0.0069812980203296,0.0348051656075118,0.4880207235360284,0.0443670447658429,CCCCCC=CCC=CCCCCCCCC(=O)NC(C)c1ccccc1,3,1.583857814,10000.999993605632
4675,0.5772294884769045,0.7316609571926099,0.0225063837368118,0.3006928017873829,0.504228320509716,0.0346296193384673,0.0109481846853412,0.0312109043256722,0.3548174986829547,0.3628944084583912,0.0671547947604707,1.0,0.564572413209756,0.3572505529766237,0.1806546037734086,0.9500515186395324,0.0,0.3797694620774643,0.0204198918841256,0.0789671660267689,0.8572686024633864,0.0322767574647312,0.033414256055588,0.1814605231380905,0.0235755159202278,0.0208047513146936,0.0348580368985733,0.486899334839147,0.100047298397567,Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1,3,1.631493233,8000.000002752987
4676,0.5766152250146146,0.9370089593546004,0.0815613927433242,0.1158470815905759,0.5778875593525071,0.0831430655830383,0.1357700942245168,0.0997362234954734,0.3468546762044405,0.4284089798189749,0.0453596568326976,1.0,0.7460182707305762,0.3587504566957982,0.2246293419608763,0.8481026608832986,0.0343577238397087,0.2762469537007912,0.0932310842118496,0.1842687477673971,0.9952026581563532,0.1438356295836747,0.1025786430465647,0.1946223861842116,0.1907022921118783,0.1322136224118107,0.174518425432268,0.4876946330685678,0.2736457339480188,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)n1,3,1.740854348,10000.00000675038
4677,0.5742286809054835,0.7033535022454656,0.0012826857222035,0.2908091172355638,0.238286411496581,0.0,0.0660242891007398,0.0318245970767656,0.352450652307626,0.2263719847845101,9.134120781371808e-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,1,2.65517073,238.0000002010373
4678,0.5740462105430433,0.9377071586567444,0.0381242700766048,0.2535496937294657,0.505148844208071,0.0724315705674597,0.0096657331679723,0.0719382302567701,0.3488903300854311,0.4346579464481964,0.0656604808865529,1.0,0.5886389810620531,0.3585627435011926,0.1751477220414317,0.9563960950029328,0.0298415393337604,0.4175913808310736,0.0345898960147985,0.1075338188408662,0.8568594661184348,0.0522299782642301,0.044213599884865,0.2198382461365578,0.1040940492167672,0.0490521307512847,0.0348639434100313,0.4878635053675699,0.0562719060387078,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23,0,4.013999999999999,34.02518704123473
4679,0.4422704366167589,0.707893670096082,0.0104119242265286,0.3807452557168797,0.2924617834393019,0.0235816948864559,0.0086897279375831,0.0060968568336358,0.3417761730251653,0.4156178823774341,0.0103079165089854,1.0,0.5477532620785761,0.3592634662610468,0.1784766648146679,0.9598092049239216,0.0,0.4415928617569639,0.0094466694204486,0.0265811120099755,0.856548394077385,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392724662219,0.4879544264891632,0.0,C=COC(=O)C=CC,3,1.236800719,6500.000002590654
4680,0.4423353603557496,0.9377196242784768,0.0171697777073972,0.2423335284648885,0.51028621370785,0.0354438884111308,0.0102175111862221,0.0181134609416756,0.3472474185442463,0.392195213559343,0.1155438370822358,1.0,0.4759075340301016,0.3581672237521552,0.1549539019387505,0.9544897361714372,0.0,0.412528508200751,0.0155780248199565,0.0820684711735597,0.8566052428500072,0.0884799236818521,0.0181709817195558,0.3349713234495853,0.1605368253532073,0.0803626201754998,0.0348439603965813,0.4879130523746414,0.0,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,3,1.537182923,9999.99999861429
4681,0.5732478898612674,0.772771769191352,0.0398345177062095,0.218320960995833,0.4252874201015629,0.0489925678438977,0.4201125792802513,0.0224553625521826,0.34685093131771,0.4415572370135595,9.134120781371808e-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,2,2.138436776,4062.9999996103875
4682,0.5959611431102652,0.9368245872618772,0.0246679467131178,0.2666081580807903,0.4796712332261628,0.0343675026457437,0.0115235909359009,0.0278369569070141,0.3548433487859929,0.3978011019229929,0.0375115899470802,1.0,0.6429852358592677,0.3567641497214048,0.2296293852686718,0.9476568942070204,0.0057442031551818,0.3764213361274257,0.0223810635584849,0.0235634225427433,0.8558065675943698,0.0686667431716341,0.0410705978113677,0.1437181792506458,0.0336417009830163,0.0375888599884167,0.0348147252373446,0.4879883631612012,0.184544535013401,CC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.455306338,1000.0000007986778
4683,0.5732450567977982,0.5142916724891691,0.0103010748431283,0.2979214652989232,0.448041941413395,0.0,0.0074206922473322,0.006678571760182,0.3524254231372969,0.2014157894731674,0.1618995918462795,1.0,0.3935362931913017,0.3609000382548263,0.086616326282053,0.9679169912102602,0.0,0.7257270682071579,0.0093460965140712,0.0,0.4279867752262014,0.0,0.0056720825553555,,,0.0,0.0174247156300474,0.5357765605397566,0.0561928536160992,CCCCCCCCCCCCCCCCCCN,2,2.083256149,2224.999997648588
4684,0.4426527615293343,0.7110116559303289,0.0244779191987173,0.2831948076487799,0.4433351216697749,0.0588828911346929,0.0106828839181276,0.0316591428389233,0.3468281894856159,0.4037941187425185,0.0295314241124171,1.0,0.5645629333705157,0.3574631225516313,0.193248530462268,0.951066231010781,0.0179088019548725,0.3845512279389751,0.0222086528618379,0.0605793367357737,0.8568837844281536,0.0063445084526332,0.031103831170574,0.0984104761909982,0.0233258526649072,0.0069812980203296,0.034861311779022,0.487863120834433,0.0,CC(=O)OCC(COc1ccccc1)OC(C)=O,3,1.6816994180000002,5249.999994607413
4685,0.4423425973225252,0.9379377352866998,0.0177200657178487,0.256538616589675,0.4919271078300541,0.047020697610018,0.0660274960655963,0.0129637405902074,0.3490975039351914,0.4556592095519349,0.0507066703073514,1.0,0.5749385615320389,0.3572497762132109,0.2061220903174133,0.9498409227304078,0.0,0.4157964034740518,0.01607729746233,0.0508776311414073,0.8565645601832252,0.1596438551966371,0.0320203030552332,0.1558439717956738,0.1121908309492069,0.1655171771151815,0.2040017874124451,0.4879225209749747,0.0,CC(C)=CC1C(C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C,3,1.527347997,10001.000004926957
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4687,0.4395833794299293,0.7250394533602192,0.016017735901344,0.25598584467622,0.2941487800783422,0.0252681807945478,0.0660768165206502,0.0346156313731319,0.3524213741348447,0.308275374507456,0.0159600610977008,1.0,0.6819447711684015,0.3620390006210588,0.18954835205175,0.9727139572829984,0.0106744399006462,0.6985017475439139,0.0145327849715342,0.0,0.7111676459238111,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.2040105866212358,0.488260854383998,0.0,OCC(Cl)C(Cl)CO,2,1.749643465,2829.9999967508884
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4712,0.4403171293620951,0.9361098637795104,0.016017735901344,0.2377927371216859,0.2713724998723041,0.0252681807945478,0.066544938116388,0.0205791114849116,0.352265630792216,0.3954511844211137,0.0149690377066032,1.0,0.7680454012112079,0.3639977410143509,0.3263501269942059,0.9812650861083276,0.0100078064417529,0.7160978566950069,0.0145327849715342,0.0,0.7123027186186294,0.0,0.0275574343173061,,,0.0,0.2040281734841308,0.4882556244070639,0.0,OC(O)C(Cl)(Cl)Cl,1,2.528790686,489.5000001950805
4713,0.5960810312028089,0.7740731892255368,0.0210732595657079,0.1140367971596667,0.5412960289552976,0.0235816948864559,0.1358736975836491,0.0155623859307838,0.3488740471797906,0.4474877041090306,0.038731355634728,1.0,0.6109129707599158,0.3574492929178086,0.2462969206957819,0.8450324178124341,0.0059250464290919,0.4618404257289503,0.0292631238663098,0.0,0.8566853405055869,0.0655948640561002,0.0407298341101491,0.3393258027429791,0.1107908307136097,0.0405199526332559,0.1745125559544138,0.4879123669294486,0.0960096260041772,CCCCc1c(OC(=O)c2cccs2)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.551676275,1174.9999990595122
4714,0.5735991060654271,0.7400395451331222,0.0287891684316791,0.2859523498797634,0.4117170519707482,0.0379022711918217,0.0109629125022877,0.0282725147233228,0.352833875913442,0.3847686392798859,0.0384466847597222,1.0,0.5809255692045243,0.357221001570704,0.1575800844809111,0.949833788820754,0.0060587090966886,0.6277832679661175,0.0261202205420161,0.0550633054280542,0.7126837022423879,0.0154168328399009,0.0239783104450331,0.1174718749483303,0.0507696226110355,0.0052359735152472,0.034754524464633,0.4882579967419153,0.0808459360267916,CC(C)NCC(O)c1ccc(O)c(O)c1,1,2.774590978,355.00000010497484
4715,0.4394215324212343,0.7107926915586079,0.008008867950672,0.328733443746692,0.2677615743295912,0.0126340903972739,0.0094040495406242,0.0119034857091006,0.3524159835821212,0.2660313580950417,0.029998971518738,1.0,0.4549299252087643,0.3586263417541834,0.1050752565993124,0.9567775559691808,0.0,0.6270242091671401,0.0072663924857671,0.0,0.7110160253695771,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.034735297048582,0.4883123049624305,0.0,CC/C=C(/C)CO,2,1.3090000000000002,4916.982378332085
4716,0.5760822119902793,0.7288987152255665,0.0357924741186484,0.1184533972516154,0.4630731900496165,0.0471633897729119,0.1356452949853879,0.0485050530126838,0.3485111141211476,0.4999984590855056,0.0279407320719979,1.0,0.7107862294235286,0.3601554865908872,0.1977852006701516,0.8493600515083689,0.0117884279237596,0.419210127664168,0.0415617535604604,0.0828098565515553,0.856699199223911,0.0144410045370474,0.0510314615551562,0.0688891247911546,0.0541065839745919,0.0031415841091483,0.1745016985713522,0.4879030477863562,0.1898063786120933,CCOC(=O)C(=O)Nc1cc(SCCOC)nc(C)n1,2,2.272062181,1600.000001471429
4717,0.4427044632639965,0.9378635065272404,0.0281319899443773,0.0157048270124926,0.4693041226636216,0.0695478503490844,0.1437062936473192,0.0441534146294537,0.3488777312122734,0.4207543419991246,0.0761927260461224,0.8772514344200303,0.6699331661696053,0.3619448042737608,0.1715966274379639,0.8234989325582563,0.0227124291067189,0.4107224402158919,0.0496614644133546,0.0622072743309023,0.8569238855458529,0.0,0.0566395169950288,0.0341831316257422,0.0491289163391381,0.0,0.1749161581836237,0.487863516211407,0.0,COP(=S)(OC)SC(CC(=O)OC(C)C)C(=O)OC(C)C,2,1.952329821,3999.9999979667764
4718,0.5761353103433027,0.7677100720382063,0.0285793463845285,0.3241967004175238,0.4770802612914542,0.0244962839219488,0.0114089159865508,0.0209140110238597,0.3472825487257638,0.4351238488843301,0.0103079165089854,1.0,0.6222001321103616,0.3568730423589232,0.2705780761820923,0.9483073320892598,0.0059250464290919,0.4847485134376531,0.0259298503978017,0.0,0.8558551750424701,0.0337867379934499,0.0316365231742016,0.2079656840162798,0.1226335321246329,0.0148126545206389,0.0348431958537745,0.4879119694107596,0.1278762228789567,Cc1nc2ccccc2c(=O)n1-c1ccccc1C(=O)O,2,2.257265059,1550.0000004747685
4719,0.5749217817403796,0.9400930031559428,0.0206615332845068,0.0289122738365159,0.4594764728736705,0.0231566071721986,0.4200767126436411,0.0419405481236464,0.349125730757475,0.4063903085223199,9.134120781371808e-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,1,3.002613522,499.999999764064
4720,0.5742295563860689,0.7534099580900142,0.0012826857222035,0.1188464354635281,0.4775380628692035,0.0,0.1356458031222447,0.0258805895575799,0.3529452430978972,0.3308115782621191,0.0240132426254404,1.0,0.5596781835603963,0.356630785572557,0.2414652872328082,0.8492480234869698,0.0,0.5311749161891319,0.0102512526714678,0.093437622165546,0.711773938226408,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0196123378044178,0.2040017886397898,0.5355400039770971,0.0593359735620072,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,1,3.0713722110000004,268.0000002837881
4721,0.5782313863574713,0.7717916447445533,0.0261287832300718,0.3019159275176757,0.3738548572876559,0.0,0.0659324633061719,0.0124544856728248,0.3488870751393801,0.5169511699679421,9.134120781371808e-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,2,2.513165281,712.9999997283255
4722,0.573608804125594,0.7300502286149295,0.0115204180605316,0.2981361599558348,0.4255528596886599,0.0118621935246749,0.066027343785739,0.006034055035829,0.3491615313065662,0.3671719668381527,9.134120781371808e-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)c1ccccc1,2,2.665922289,500.00000029237856
4723,0.5761578106683423,0.7286162000952545,0.0150636394227914,0.2858091124343132,0.4833599926332991,0.0126340903972739,0.0114040753183352,0.0148797296075365,0.3548462774326613,0.3309192644206107,0.0377045891671313,1.0,0.5318997300411834,0.3570355526160015,0.2122983966981507,0.949009919237448,0.0060587090966886,0.4730970862343114,0.0136671395987859,0.0542193706370654,0.7157175757088041,0.0209347196728729,0.0197436969587502,0.2152582599143541,0.0256924896526316,0.0189511072633163,0.0347353697463585,0.4883120912274754,0.1182813915325106,OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1,2,2.0345868680000003,2700.000002172709
4724,0.5920419576733928,0.7098798871475561,0.0360458441378491,0.3829810671505572,0.2930087862351803,0.012450478195912,0.0004849015515115,0.0182984769340717,0.3472862255560933,0.3857997081865416,9.134120781371808e-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-],2,1.6327445980000002,2750.9999974247967
4725,0.5736716677963731,0.731273274223993,0.02182149290366,0.3416781031434107,0.4370726645881755,0.0118621935246749,0.011688166057923,0.006034055035829,0.3473408017646811,0.3395899135850024,0.0103079165089854,1.0,0.5653435010682383,0.3566856848112809,0.2234314423315723,0.9473319715403404,0.0,0.5503723211443401,0.0197984949982938,0.080051535166625,0.8556419181423542,0.0209656213887604,0.0180754465469436,0.1931267220926277,0.0387253016384153,0.012091962873991,0.0348051544123836,0.4880207515919234,0.1375938385688154,CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1,2,2.142456646,1630.0000014301297
4726,0.5769673233888077,0.9379388634155786,0.0234842336546645,0.2565313013700147,0.5260478172941982,0.0353011962482369,0.066290860167908,0.0060968568336358,0.3253566851880893,0.4093434841862617,0.0295314241124171,1.0,0.6259189261762461,0.3572319511801649,0.2622854608521782,0.9499383970661992,0.0119837555257806,0.4115110717305111,0.0213070885939548,0.024338748829441,0.8565730908341217,0.1456307286779898,0.0365075141766022,0.2428193706721668,0.1102021534088252,0.1684486162786307,0.2040149948994331,0.4879393852003153,0.0389094473220833,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.863535728,57.000000012260635
4727,0.5751728950595905,0.7732526450025081,0.0399453670896098,0.285127119078322,0.5557760203078858,0.0826072781840428,0.066027651343045,0.0501271903014431,0.3488660073149303,0.4693319054985597,0.0197823962175663,1.0,0.6389146169824499,0.3566179932349651,0.2462421476451957,0.9469723932112818,0.0234644867549856,0.3751185696318593,0.0362421651909987,0.1228740587673751,0.857075474178949,0.0658383946580312,0.0554001031025739,0.3087369718748341,0.2567172764393389,0.0317340189861134,0.2040017914949435,0.487858821092278,0.0428270831913893,COC(=O)C(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)OC,1,3.3557802000000003,208.00000007641222
4728,0.4394213292642988,0.5012734680289649,0.008008867950672,0.3464636426489009,0.1572283478293697,0.0126340903972739,0.0114763126226931,0.0119034857091006,0.3252070566024866,0.3175903803583293,9.134120781371808e-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,1,2.856589477,78.00000008288391
4729,0.5736091195622246,0.7457962833357605,0.0151744888061917,0.2954265252013832,0.4649155761019728,0.0235816948864559,0.0112827590646367,0.0122044633434411,0.3491212055665691,0.3696165693799906,0.0397479994135888,1.0,0.5388931963262856,0.3570245799704337,0.2020352195229167,0.9489444452073535,0.0,0.3808425652124861,0.0137677125051633,0.0757585645407764,0.855662273467617,0.021916218546247,0.0192475456196752,0.1801969694137401,0.0689095448289181,0.012091962873991,0.0348068833489422,0.4880099925506903,0.0635961997208631,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,3,1.430307305,10000.000011416321
4730,0.5749339292956421,0.7126289642246946,0.0129020764464854,0.3562807177345894,0.4137412801008328,0.0126340903972739,0.0110498317702186,0.0115069343254551,0.3548192002239985,0.3463017309186274,9.134120781371808e-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)cc1,2,1.750920344,3499.9999990686724
4731,0.5765151025852961,0.9377126976096564,0.1312100397870108,0.2499275949822898,0.5886953702140971,0.1471788317527164,0.0074725466025098,0.1606394801649726,0.3417863677800772,0.4081338393988751,0.1449438868579681,1.0,0.6755731736252295,0.360703221942992,0.1545888738407009,0.966853947245314,0.1089544483840934,0.5184531026167283,0.11904599414522,0.0,0.8548757087685236,0.08255578772536,0.1164222462029021,0.0749461277413303,0.4016027409680136,0.038053459091142,0.0348652745989308,0.4879838327966309,0.1980262510223911,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,3,1.810366954,8999.99999340224
4732,0.4403997640750718,0.9376488262723912,0.00730814149132,0.0192236987923325,0.4039927920055022,0.0223844605761725,0.1429883354809921,0.0124033920325368,0.3505438665581596,0.402654031622994,0.0669617955404196,0.8873025340580221,0.6842490022178729,0.3600567340671993,0.1861125949149401,0.8269048437480392,0.0058010315657621,0.5366191055048977,0.0216806451033566,0.0258894014028364,0.8536789410220996,0.0317866945221572,0.032155331835567,0.0716843065406138,0.0575264994862477,0.024175963681763,0.204020909001872,0.4882730915843991,0.0,CC1CCCC2C(C)OP(=S)(Cl)OC12,1,3.314,123.61220147279529
4733,0.5740527266480526,0.7354683195879003,0.0080405392030721,0.2632778284175404,0.3687536191333374,0.0118621935246749,0.0662857797538806,0.0291082058476256,0.3415600831135749,0.3918772473369268,0.0072276769817108,1.0,0.6775087786183766,0.3596794768364844,0.2140372855678677,0.9619991328708332,0.0048004116184471,0.507921387733238,0.0072951276018749,0.0572634389105794,0.855652159241318,0.0,0.0240978987842709,0.0354520174338669,0.0145070877644708,0.0,0.2040149812302792,0.4880208506035547,0.1114978080808626,C=CCN(CC=C)C(=O)C(Cl)Cl,2,1.774178992,3499.9999978118635
4734,0.5732472026561799,0.9363667490353064,0.0287218670203289,0.2643201160456646,0.4233936937815802,0.0362157852837298,0.0112148483316992,0.0240453736352291,0.3489943343944111,0.4109464055098223,0.0381721365734522,1.0,0.5810252125295093,0.3570175887715307,0.170035735159356,0.9488867843472288,0.01142290383536,0.4073052071871961,0.0260591584202869,0.0280895348853616,0.8565212730894626,0.0161929921688284,0.023354048256314,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348422297541645,0.4879379989102743,0.0672737960683849,COC(=O)C(C)(N)Cc1ccc(O)c(C)c1,2,2.202706227,1399.9999999689137
4735,0.4394216553256362,0.5234109221662544,0.008008867950672,0.3102984569141464,0.312211514660581,0.0126340903972739,0.0088723704295801,0.0119034857091006,0.3417795098450673,0.2640155727291699,0.0285147803335563,1.0,0.4530308393938337,0.3592048701865773,0.123884987421362,0.959610261687002,0.0,0.6623422606352792,0.0072663924857671,0.0,0.7110144893485767,0.0,0.005666711714497,,,0.0,0.0347353016669227,0.4883122888982889,0.0,C=CCCC/C=C/CO,3,0.985,13063.390629276648
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4767,0.5784285523621719,0.9386235061523248,0.0479938241057819,0.259926615642634,0.6519292178796953,0.0,0.0085328798244158,0.1104484766898189,0.3524658694710773,0.3844877782820513,0.3608318973244863,1.0,0.4962765333628771,0.3604429647602573,0.125097314376521,0.9659223817658872,0.0,0.5020827045037688,0.0435444765719006,0.3039782307780225,0.7244223029250796,0.093665236032797,0.0831114751716298,0.2391806268354294,0.073091657831357,0.0338493016785717,0.0178797903463946,0.5349428417192609,0.274459507747455,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)n1,2,2.982430581,825.9999998844588
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4771,0.5884695984434865,0.7303637872437643,0.0399770383420099,0.3157893943175834,0.4701895206444771,0.0349714871712776,0.0089399519375913,0.0420944377547853,0.3472608733099049,0.5108598673591381,0.0394734512273189,1.0,0.6569038918130149,0.359125898785493,0.1717535267026612,0.9592988964937676,0.0048868076169572,0.4417325640129791,0.0362709003071065,0.0,0.995201567541902,0.0213732616280705,0.0511334969006359,0.0797808868215285,0.011975337097903,0.0079775468517719,0.0349620157901309,0.4852845024966602,0.2436284977807676,CCCN(CCC)CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,3.2960000000000003,149.88950461739674
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4778,0.5761228676068948,0.9363755483884656,0.025103426433619,0.1184652070525741,0.3864730455339341,0.0363222990127356,0.1356451228890713,0.0352632976894534,0.3524052746089723,0.4611413770147451,0.0287893285198262,1.0,0.7274672388375905,0.3611796339523151,0.1824999920628621,0.8493920435655903,0.0115982202152256,0.514982700888849,0.0318636518740683,0.0308318529378149,0.8547208528104129,0.0261477517557235,0.0382863156939529,0.0081642084934678,0.0048356959214902,0.0470799726716492,0.1745016954941149,0.4877247270048899,0.1849760135455455,CN=C(O)ON=C1SCOC1(C)C,0,5.009134196000001,1.9999999991896706
4779,0.5742474921084313,0.7430003998569514,0.0142283101407391,0.2862956251960335,0.5072508572554477,0.0243535917590549,0.0113822711846867,0.0682475545958618,0.3527068616479658,0.3098166894607946,0.0090066018551187,1.0,0.5347857245386803,0.3570351063295738,0.173719110681141,0.9490256564993048,0.0,0.4980641280771763,0.0129092509114419,0.1431585972764485,0.8532403693205419,0.0197704806794818,0.0271683734550915,0.2063160840896765,0.0345428495674741,0.0248453626272512,0.0347571945215795,0.4882128862742723,0.1124398683147078,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,2,2.607795738,839.9999998705489
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4790,0.5745266599604182,0.7570708679536059,0.0106059106474791,0.3185732979905245,0.4855465588548417,0.0118621935246749,0.0110775476725927,0.0455924516948991,0.3491353712609868,0.3769352912310876,9.134120781371808e-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)c2ccccc21,1,3.127967227,219.9999999944786
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4795,0.442930273876744,0.7104835023912096,0.0171697777073972,0.3144734686912036,0.2761059578687784,0.0354438884111308,0.0058474957115535,0.012131138249959,0.3489039719427137,0.4165259618325094,0.0190403006249754,1.0,0.6128242769194289,0.3619772360606224,0.2343263895402953,0.9728490351070428,0.0118500928581839,0.4765733170290186,0.0155780248199565,0.0,0.8573302061658582,0.0103605389184842,0.0180101855982084,0.0365114503477506,0.0072535438822354,0.0090689721554932,0.0348666434282593,0.4879426197971043,0.0,O=C1CCC(=O)O1,2,1.7821228919999998,1652.7000008270309
4796,0.4405421728651657,0.9368077343525624,0.0109622122369801,0.0272787142632184,0.3877338820605069,0.0328512176329117,0.6409655481984506,0.0305244111266983,0.3524658694710764,0.545738228095708,9.134120781371808e-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)c1ccccc1,2,2.276534085,1049.000000685952
4797,0.5732550315110305,0.72682010261636,0.0170589283239969,0.2772773665391544,0.3350988542594258,0.0118621935246749,0.0072728294355216,0.006034055035829,0.3473299046221021,0.3376078718343475,0.0584224106444807,1.0,0.5036302024994144,0.3607120547991743,0.1020575045638543,0.9669251964337652,0.0,0.5531894783730951,0.0154774519135791,0.0258894014028364,0.8556410087713848,0.0,0.0112783142172308,0.0554854058182344,0.0145070877644708,0.0,0.0348051473221085,0.4880207564226037,0.1061466614734801,CCCC(CCC)C(N)=O,2,2.206643985,890.0000005711566
4798,0.5772113201053928,0.9580252961990786,0.0183139017003503,0.2386481263140966,0.5115391268089001,0.0238247070121791,0.0117947104911897,0.0160994997872484,0.3253916675877397,0.357213598280543,0.0951106864798923,1.0,0.5090860638525141,0.3564398361170032,0.1843312160000488,0.9460808215448252,0.0055595223406923,0.4464925307832557,0.0166160808893518,0.0480280167497522,0.857240609113255,0.1111337685709504,0.0193912826458254,0.2566222175558615,0.0825194830327841,0.0832246215499798,0.0348566668021562,0.4869005846906606,0.050762111251316,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,3,1.528182736,10000.999993942934
4799,0.5815809576845148,0.7407589279665274,0.0335042261327421,0.3213609807764366,0.4351901711913384,0.036534385483476,0.0109233828441027,0.0301751816804325,0.3473278264593046,0.4284079054728286,0.0199652727488814,1.0,0.6425190125896417,0.3572392166374865,0.1759987084112015,0.9500144387100914,0.0048868076169572,0.3798225362889013,0.030398160952569,0.134679952363953,0.995201169081764,0.011912857576339,0.0369287636944892,0.1153367875311612,0.0239506741958061,0.0052359735152472,0.0349603393435825,0.4852863675815438,0.1474016060246805,CCOc1ccc([N+](=O)[O-])cc1CNCCO,0,3.982739656,25.000000026475174
4800,0.4440147134084422,0.9400645824237446,0.0208238484530572,0.0330890510735901,0.3160124339756102,0.0415253166469615,0.1358536366339185,0.0219295967420514,0.3468725245825714,0.5081078903693428,0.0205244918101572,1.0,0.6458753648738864,0.3637467143512753,0.145590418621361,0.847603295611718,0.010321898159035,0.5688660722627028,0.0219033422531922,0.0,0.8558674117486968,0.0,0.0310766263556889,,,0.0,0.1745516266364343,0.4879433633483154,0.0,CCOS(=O)(=O)OCC,2,2.243565086,880.0000007072316
4801,0.5736065679368278,0.7108322268815594,0.0115204180605316,0.2905987016113507,0.3850635937131436,0.0118621935246749,0.0660244622654399,0.0119780625550147,0.3491455024754482,0.3365030508392267,0.0192231771562905,1.0,0.6212723208090218,0.3572735734038882,0.2104298595126597,0.9501846308116594,0.0,0.5501082403939497,0.0104523984842226,0.0824448410703935,0.8556416520110631,0.0063445084526332,0.0180746329398346,0.0826701868662633,0.0048356959214902,0.0069812980203296,0.2040017824352413,0.4880208476072371,0.0957359523593242,O=C(CCCl)NCc1ccccc1,2,1.7907797980000002,3200.0000034415843
4802,0.5746695581702126,0.7497560597567352,0.0264930026326728,0.280570919077221,0.475720587380865,0.0473060819358058,0.0087568248933711,0.0469656019401063,0.3488557776454667,0.4479528452448537,0.0866523837715777,1.0,0.6037230316772748,0.3591765036712069,0.1681278783661309,0.9593934471337652,0.0059250464290919,0.4146347664379346,0.0240369246241985,0.0816444174380297,0.8566636118094281,0.0266032666483767,0.0389344347887684,0.150120533710853,0.0873408171648306,0.0150990320813994,0.0348496809005877,0.4879013109171298,0.1333615127955273,CCOC(=O)C1=CN(C(=O)CC)C2CCCC(C)N2C1=O,2,1.995670606,2973.0000025765967
4803,0.5747144758409413,0.7581311500998148,0.013111898493636,0.2705553128780579,0.3737337232376827,0.0126340903972739,0.1356101742030094,0.0102629168962169,0.3524439399782589,0.3527866151570235,0.0272855863352094,1.0,0.6775087786183766,0.3578717522930495,0.2221922633611363,0.8506520598473154,0.0,0.5358827543409809,0.0397694006932346,0.1017831082962497,0.7153126514501309,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.17450706615017,0.4883121712631263,0.1036366240681913,Cc1ncc(CS)c(CS)c1O,2,2.5643059480000003,549.0000003168411
4804,0.4429331955894453,0.7587418509781291,0.063671094043825,0.2554028270073423,0.6027130752556386,0.1552399769725259,0.0117441302100813,0.0935806703498389,0.3490937198967551,0.4566504104281049,0.0826379231133344,1.0,0.5819563113826403,0.356788096513952,0.2124120318429391,0.947740664759967,0.0663274565814889,0.3802177710735852,0.0577683590452757,0.0517788028056728,0.8567645914314547,0.1083664773503264,0.0841059041016029,0.3909561930029684,0.5793205232283335,0.0495235848326922,0.0348947456379528,0.4878924515845659,0.0,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,2,2.518397369,1783.999999089854
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4806,0.5815900934456735,0.7761691324283824,0.0270710029889744,0.3079381307042566,0.5011224331686425,0.012180793724421,0.0122142811245111,0.0354743037566859,0.3472567487058174,0.4694182684884654,0.0192231771562905,1.0,0.6166986214744314,0.3561452315002398,0.2186951391491018,0.9447177422817647,0.0048868076169572,0.4422381389903786,0.0245613404931664,0.0787340243099993,0.9952015784968272,0.0331651090618757,0.0383926283331827,0.2458455096303173,0.1206974001869901,0.0143237806861031,0.0349598564095224,0.485287164918166,0.1645195460453622,CN(C)CCCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21,1,3.785647629,53.29999996758735
4807,0.4395851902800098,0.7042508437679621,0.016017735901344,0.280914487109711,0.3329006366812471,0.0252681807945478,0.0068236190918794,0.0232360061678245,0.3524254265872848,0.2610187254096535,0.0666872473541497,1.0,0.4668856631917988,0.3611587140090921,0.0918327985214246,0.9691257547643044,0.0,0.6903180777405415,0.0145327849715342,0.0289035036829259,0.7113706058589464,0.0,0.0114315770834526,0.0406282829902864,,0.0,0.0347445477115905,0.4882608702940167,0.0,CCCCCC(O)CCO,3,1.164993053,10000.999993499217
4808,0.5798930028043288,0.5089223958488065,0.0164136265563451,0.3106432054379467,0.2904098105702824,0.0,0.0059132714581067,0.0134198519211401,0.3417796447179852,0.3076632620332698,0.0292568759261472,1.0,0.5808098562297673,0.3619000283755428,0.1046566989443607,0.9728433034785088,0.0,0.5906878375085887,0.0148919739228821,0.0,0.8585554506676955,0.0,0.0182675993956602,,,0.0,0.0348997529650893,0.4858984305840959,0.2966118843850052,CCCCNCN=O,1,2.9511282060000004,129.99999995086085
4809,0.4417026310559326,0.7651698970280018,0.0208238484530572,0.3116745848381025,0.6483585159183595,0.0471633897729119,0.0115633008054036,0.0261293429656483,0.348898766570429,0.4548484368695989,0.273539824566578,1.0,0.4398305312612502,0.3575386295733332,0.1443641105303141,0.9512807980667904,0.0,0.3805079403581417,0.0188933388408972,0.0487619570549006,0.8559153835370057,0.0166750357136659,0.0243544149461564,0.0,0.1449012362885317,0.0034008645583099,0.0348228439564139,0.4879714449554683,0.0,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,2,2.298441502,4000.0000000313835
4810,0.5774557316280651,0.9361509761396783,0.0276371266256259,0.2659761120611062,0.4381565228149137,0.0356869005368541,0.0088448844394574,0.0415235648393402,0.3490889212611615,0.4017331933991052,0.047921164468303,1.0,0.6409518158732413,0.3591874404902911,0.1678789224635007,0.959484803406537,0.0061817249767537,0.4476118725788484,0.0250749806935938,0.0810600031700924,0.8572751197284624,0.0637626250631993,0.0395102127814666,0.0512924693710405,0.0345428495674741,0.0263629794126544,0.0348589413212043,0.4868990871747217,0.2330497371031499,CN1CC(O)N(c2cc(C(C)(C)C)on2)C1=O,1,2.679927321,499.9999994999233
4811,0.9969785255014304,0.9365233774634928,0.0113541439854312,0.2748602751685491,0.4486577093291251,0.0651741149767461,0.0660272700909889,0.0101390340728975,0.3524263451148573,0.5017736246113789,0.0183186704856483,1.0,0.769060726519627,0.3571652586143889,0.3503760974982896,0.9497061812621452,0.0345160269501969,0.573873123978652,0.0103015391246565,0.0219728006738215,0.9970753844904864,0.0451574239461872,0.0533298835217024,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017862383056,0.4130334295266059,0.1430343119502073,FC(F)(F)c1nc2c(C(F)(F)F)cc(Cl)cc2[nH]1,0,5.240155131,1.660000000588811
4812,0.4422707236545566,0.7122153580789402,0.0104119242265286,0.278577398926608,0.4607714474496603,0.0235816948864559,0.0109715942222579,0.0127756549743119,0.3472641595785942,0.3978529334490705,0.0678968903530616,1.0,0.4643473538548384,0.357249395235367,0.1547880611642745,0.9500567402278174,0.0,0.4106507210287967,0.0094466694204486,0.0,0.856518519175631,0.0063445084526332,0.0124775422848573,0.1469625734273392,0.0174582062349805,0.0069812980203296,0.0348393077617277,0.4879542532298276,0.0,C=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1,3,1.739420433,5000.000005479046
4813,0.4541871522931495,0.709716164443697,0.0281319899443773,0.2953231434095749,0.3944014223005524,0.0713481276473884,0.005631482680273,0.0248481260969741,0.3488668330550825,0.5820795707197635,0.0589715070170204,1.0,0.5816459194609575,0.3622389905930328,0.1536519905207896,0.9743320931975522,0.0122194544871628,0.4487879871523073,0.0255239668827786,0.0,0.8677808158018407,0.0,0.0374658782923709,,0.024323623532864,0.0,0.0356082470941187,0.4829806977316904,0.0,CC(C)OC(=O)OOC(=O)OC(C)C,2,1.98386225,2140.0000016242084
4814,0.575914120934178,0.751897147499555,0.0181119974662998,0.2981327012130223,0.468168702531785,0.0118621935246749,0.0660274280002167,0.0159852298733252,0.3491758262499589,0.3632620139514772,9.134120781371808e-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]1,2,2.673220643,599.9999997245206
4815,0.5748113354875948,0.736300225832984,0.0120905006037332,0.1174487429381216,0.4649950956924156,0.0,0.1360816897443343,0.0552667014656918,0.3488889764121374,0.3027675773847498,0.0750131484734134,1.0,0.6434430613723052,0.3635479080725008,0.191203288998749,0.8433083952281192,0.0,0.5022153823185393,0.0521973384098704,0.0572634389105794,0.713258477875129,0.0362110552496854,0.0527349974533554,0.0517420051227835,0.0551939979914296,0.0198691224917996,0.1745430780557254,0.53547129309652,0.2616224874297956,CC1NC(C)N(CCN2C(=S)SC(C)NC2C)C(=S)S1,3,1.669755603,7500.000003613679
4816,0.4425847344212616,0.7122559080059696,0.0251786456580692,0.2981224072738036,0.4604096346432919,0.0480779788084048,0.0660273922695293,0.0239720485417469,0.3472624516150089,0.4057244268369822,0.0569382194592989,1.0,0.5876885615697265,0.3572443554202056,0.1960982200459537,0.949910111656848,0.0118500928581839,0.4102819306975965,0.0228444173057236,0.0219728006738215,0.856578528657515,0.0125062767852494,0.0294924613161756,0.1405715253023894,0.0132084190389447,0.0060459814369954,0.2040017862664506,0.4878636088131908,0.0,O=C(O)CCC(=O)OCCCCCc1ccc(Cl)cc1,2,2.422252729,1130.0000003538967
4817,0.5735983963455278,0.728423124250309,0.0207803004810071,0.1184367950097316,0.4795066948231256,0.0252681807945478,0.135645467343817,0.0294342660551293,0.3545116811536762,0.3374998542453488,0.0352709437817582,1.0,0.5718188247715499,0.357231566437104,0.1917854635729466,0.8493229890653914,0.0060587090966886,0.6109869219348671,0.0279413085253497,0.0214165510182173,0.7122167221544019,0.017900188080396,0.025119495782871,0.1608466630428612,0.01864013231114,0.0130272794573251,0.1745016990478957,0.4882607851698853,0.0568918332436837,Oc1ccc(C(O)CCNCCCSc2ccccc2)cc1,2,2.688767447,650.0000000319696
4818,0.5747325910415919,0.7301799531531113,0.0154041053860923,0.2694823251719249,0.372525189782298,0.0,0.1358647144013174,0.0101436068930475,0.3473541510208041,0.326464851708573,0.0292568759261472,1.0,0.5924837651085177,0.3581443961289494,0.2011663458740111,0.8452630597256606,0.0,0.5287353115683632,0.0255024155456977,0.0763579859839812,0.7151714820921109,0.0094099417609976,0.0180601108111011,0.0921160064967461,0.0239506741958061,0.0046831970833925,0.1745121554110278,0.5354174695720094,0.1942761740531251,CCCc1cc(C(N)=S)ccn1,2,2.135363982,1320.0000002645306
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4820,0.4415386883326615,0.7602811237460386,0.0548110611849007,0.3226089587327575,0.4656569357125401,0.0876667359083184,0.0114080848285404,0.0368814441244113,0.3491205907019495,0.4358012123805198,9.134120781371808e-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,2,2.290567238,1424.9999999664788
4821,0.5741618479204924,0.7299567436601453,0.0231041786258635,0.3189627624511402,0.4329089484372274,0.0118621935246749,0.0109232337004853,0.0374512858528376,0.3491235848126428,0.3646704393892067,0.0205244918101572,1.0,0.5570614639488555,0.3572407294533414,0.1498773555545342,0.9500444415943812,0.0,0.5416228543152579,0.0209622672006608,0.1064831211393895,0.855646727157269,0.0115556796277628,0.0253562966904996,0.1067676887429409,0.0190096627068851,0.0060459814369954,0.0348051438047836,0.488020722485883,0.2155315840928,CCN(CC)CCNC(=O)c1ccc(N)cc1,2,2.106861317,1840.0000011240882
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4823,0.4429770766663503,0.9462772945267136,0.0390942021813575,0.0222112721072366,0.4706599554317208,0.1009344393116513,0.1391584662798766,0.0547870883605793,0.3513147762275408,0.4958951990039351,9.134120781371808e-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,0,4.007069154,38.00000000985918
4824,0.5735996557988032,0.9384665860521852,0.0120707060709831,0.2567312068530998,0.5424424774485271,0.023439002723562,0.0117241467036901,0.0261437745513396,0.6192026532077524,0.3450429142683245,0.0539597144001994,1.0,0.5007259796259682,0.3569119440133294,0.2058304701341646,0.9484064341832302,0.0057442031551818,0.5138711814304824,0.0109516711265961,0.024338748829441,0.854457024459033,0.0306339967058758,0.0207123378309032,0.2752098889083094,0.0236269767560209,0.0411863006844774,0.0347836580335707,0.4882006980780982,0.0425539258985116,c1ccc(C2(c3ccccc3)COC(c3ccccc3)(C3CCCCN3)OC2)cc1,1,3.124432489,299.99999971686566
4825,0.6024012880334075,0.7596901375081602,0.0214493556879589,0.319659935305327,0.4759115168155778,0.0243535917590549,0.0124211401263674,0.0124118755421647,0.3526833867255777,0.3849977299539195,9.134120781371808e-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)ccc2ccccc12,3,1.5694112059999998,7501.000005562133
4826,0.5911430197231813,0.70516248527474,0.0165878184445456,0.3177573470622188,0.2985561108916494,0.011719501361781,0.0037201604298821,0.0317155991228299,0.3418457903449174,0.2909381547600301,9.134120781371808e-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=NN1CCOCC1,1,2.614657919,281.99999989628606
4827,0.5760717467818417,0.7388027783056093,0.194247708782834,0.2728562502745263,0.7107211445705025,0.155752309565972,0.0082370399844763,0.1891859352937103,0.3488720802514838,0.4156123678656556,0.3121586509063097,1.0,0.6131026180457393,0.3606545374026058,0.1374800633924374,0.9667097591842738,0.1494545022138205,0.5494505769903273,0.1762396508683391,0.0567212543406513,0.8574347261344073,0.0,0.1785388639731406,0.0,0.593700753857775,0.0,0.0349163367284046,0.4879708537695096,0.2348257493536489,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,1,3.985208171,121.00000013015978
4828,0.4415794480749433,0.7620927683481588,0.0135157069617371,0.2288536862888383,0.4508708650263794,0.0237243870493498,0.209179545765026,0.011754967018168,0.3489242699404106,0.3846522060419849,0.0088237253238037,1.0,0.5664728110288098,0.3570653446133602,0.3215234674709631,0.9487705379907136,0.0058740282821991,0.5318341794583782,0.0122627107990158,0.0682445590492527,0.8558248614808337,0.0641754270657732,0.0178501253813683,0.2215172979480942,0.1718845792917041,0.0310184495957356,0.5908965429548421,0.4879716171930581,0.0,O=C1c2cccc(Br)c2C(=O)C1c1ccccc1,2,2.606610731,745.0000002521313
4829,0.4413986239462224,0.7070405598544294,0.0067578534808685,0.2842303261766404,0.2919750110318114,0.0118621935246749,0.0072096952622943,0.0059087712177403,0.3473065618579105,0.2867781574869261,0.0496900265284907,1.0,0.4455320945244301,0.3607557400624359,0.103669916082806,0.9671144292887272,0.0,0.5190653214490928,0.0061313553995079,0.0280895348853616,0.855636502990778,0.0,0.0055951547654291,0.0365114503477506,0.0048356959214902,0.0,0.0348050418040193,0.4880212091986279,0.0,CC(=O)CCC(C)C,2,1.475557103,3820.0000039876004
4830,0.44227101741131,0.7298530409003589,0.0104119242265286,0.3501543036083849,0.3564702122510518,0.0235816948864559,0.0109076714302615,0.0060968568336358,0.3417814958038855,0.4221137458948859,9.134120781371808e-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)c1ccccc1,2,1.65472767,3281.0000014744805
4831,0.4434052299289697,0.9409821591826678,0.0215245749124091,0.0322163168521862,0.3398833024598953,0.0320905086442613,0.1359165564973548,0.013174307200049,0.3458203073303485,0.4489304842010335,0.0073150520623366,1.0,0.6874383840280387,0.3574733681423436,0.2613429637272798,0.8461938622027635,0.0100431069485116,0.5658827997330335,0.0225391066970779,0.0,0.8550244332152674,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0069812980203296,0.1745516875345197,0.487963610352595,0.0,O=S(=O)(O)c1ccccc1,2,1.887392219,2049.9999998671083
4832,0.5815815604848733,0.9398559504420892,0.0390110651438072,0.0316619021077254,0.4745582089057724,0.0447268176567775,0.135931414801624,0.019872765431404,0.3455509149074899,0.4439635472771531,9.134120781371808e-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-])cc1Oc1ccccc1,1,3.187964659,199.99999984918534
4833,0.5815749830902066,0.7308085715695197,0.0170787228567469,0.298397523930058,0.3725370403976996,0.012180793724421,0.0660278132423847,0.0050394769050991,0.3468504999114164,0.4212832698181447,9.134120781371808e-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-])cc1,2,2.412600135,710.0000004644731
4834,0.4411050864886874,0.937863122045865,0.0109622122369801,0.021242652458863,0.423894194268219,0.0335766908642588,0.1429066743244423,0.014436951364793,0.3513579962937238,0.4687642551042545,9.134120781371808e-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,2,2.468229841,1094.000000733349
4835,0.4403913051715409,0.7050801985104279,0.0189710801876521,0.2879595984476609,0.4291573620389641,0.047792594482617,0.0060052183544546,0.0504511050539652,0.3524240694548575,0.2982685720754204,0.086927398736442,1.0,0.4885905687262978,0.3619092663265598,0.1016448924517817,0.9728171499876558,0.0060587090966886,0.4942589983069537,0.0172123345485892,0.0289035036829259,0.8536588437530471,0.0,0.0252564020024464,0.0594934516674635,0.011514283189158,0.0,0.034778934883933,0.4881885293831238,0.0,CCCCOCC(C)OCC(C)OCC(C)O,2,2.130269074,1840.000000338611
4836,0.5771414391688456,0.7703602163436444,0.0188364773649517,0.286422839790617,0.4016211312591853,0.0,0.0661690212558414,6.257541731269304e-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,3,1.720504866,5060.999995588715
4837,0.4428648587871271,0.9586449672664112,0.0423484233654664,0.2373412519435044,0.5634824860854079,0.0835218672195356,0.0109156941747335,0.0474968669247624,0.3471410189572573,0.4091163656375331,0.1158183852685057,1.0,0.528293229113214,0.357518686650009,0.1752737065299969,0.9513114938918652,0.0465162688152582,0.4192881153665176,0.0384224421256801,0.1316471404967074,0.857092140851622,0.0954500520275513,0.0423046197557726,0.3063645989382548,0.1642204689453427,0.0713418290386719,0.0348750783658818,0.487863512951873,0.0,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,2,2.373443504,2000.000001481759
4838,0.4422942209319058,0.7357382725737529,0.0153724341336922,0.2610630654326855,0.4038681382791499,0.0353011962482369,0.008293769146896,0.0251164715895361,0.3417705964250851,0.3951645733280317,0.0472707405306669,1.0,0.5247478317668406,0.3596989018258229,0.1617352170807203,0.9620172909155352,0.0,0.4151220018792503,0.0139473069808372,0.0,0.8565364580933875,0.0685121538013477,0.0189823833175469,0.0999686606194795,0.0737783374074686,0.0612931211177469,0.034841293286558,0.4879397196142291,0.0,C=CCOC(=O)C1CC2OC2CC1C,1,2.605,487.3049393818344
4839,0.5734054549893666,0.7404150972780165,0.0206021496862566,0.2967416232279989,0.4365210683971459,0.0,0.0660677773091581,6.257541731269304e-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,2,2.369864958,1139.9999996226086
4840,0.9956561160640464,0.7595287383870298,0.019671806647004,0.2939144117417223,0.3878943423397607,0.0474417833025055,0.3192039448075769,0.0246030582385119,0.3524410022436657,0.5074542759356095,9.134120781371808e-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,2,1.870975428,2750.999998223921
4841,0.5765183548118678,0.7676528729183897,0.025127179872919,0.2799195593471461,0.4838967500517576,0.0118621935246749,0.0095458749564558,0.0216284872176407,0.3489020747167277,0.4466239825467173,0.0760700554077758,1.0,0.5876865259399363,0.3584701857049993,0.1921019986820659,0.9563959862717196,0.0,0.4698172034325105,0.0227977227420484,0.0784508231273047,0.8558594212652502,0.0339864345865935,0.0328973382654682,0.1899963100291039,0.0827443628877408,0.0078247811925409,0.0348151461529426,0.487970498032985,0.1796916658285542,Cc1cccc2ncc(C(=O)NC3CCCCCC3)c(=O)n12,1,3.078274071,250.00000023813033
4842,0.5758181695048845,0.75393568619238,0.1103743146143035,0.262475483782088,0.7152229474564202,0.1431182191686981,0.0092795150065263,0.229316854470891,0.3488810150064334,0.415872334596522,0.3287795383545295,1.0,0.5727332032914096,0.3591009225599679,0.1358231793987536,0.9591136196259978,0.154644662925534,0.4992959133270989,0.1001418796357823,0.2158229705647044,0.857459466788066,0.0,0.145948678363544,0.3930575449005064,0.0,0.0,0.0349102356143034,0.4879708525537646,0.1674571356514322,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,2,2.909872123,1480.000001592559
4843,0.5759213127908096,0.7543943541179254,0.0125022268849343,0.2691357070208597,0.3617688768985178,0.0,0.1358648029554842,0.0101390340728975,0.3490572135124059,0.3762105537565227,0.0103079165089854,1.0,0.6298631160117154,0.3571257163141316,0.2541048579461193,0.8452854786603489,0.0,0.5793473275312224,0.022869560532318,0.0,0.6147933238687461,0.0413273724860053,0.0192859408265403,0.0676609755660857,0.0512502846513989,0.0208942010621677,0.1745121572539868,0.5352410078534563,0.2295708636275277,Cc1cccc2[nH]c(=S)[nH]c12,1,2.683981509,340.00000004215224
4844,0.9956565193349836,0.7468071550059551,0.0311447178289356,0.2868995209015586,0.5107513189849157,0.0589975896593401,0.0118227122174482,0.0245964402109797,0.3472530852390628,0.4021381870733669,0.0379892600421372,1.0,0.638105674972378,0.3566137121816159,0.2167444189842532,0.9469467944107198,0.0226220690886023,0.4108586651912836,0.0282573948025358,0.024338748829441,0.995354973991824,0.0180689553384347,0.042660345033674,0.2371652225274121,0.0887901075809749,0.0122172715355769,0.0608287915414984,0.4132594692365386,0.0477597163836484,CC(C(=O)OCCCCO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1,1,3.025196515,340.9999999417867
4845,0.5753682494431709,0.7730327871171231,0.0125576515766345,0.3084446718393361,0.5404813936767575,0.0118621935246749,0.0117644114819573,0.0668693330382964,0.3491765680748908,0.3852752097416163,0.0190403006249754,1.0,0.5397775568095582,0.3566320888299589,0.1928668545122631,0.9470650704489876,0.0,0.450309488268741,0.011393473536754,0.2752007511609753,0.8556574532115145,0.0812075326376843,0.0355335032199991,0.25585848797262,0.0708240599630295,0.0504457615455085,0.0348051846100771,0.4880205658315384,0.1853980417174886,Cn1c2c(c3ccccc31)CCN(CCCN1CCN(c3ccccc3)CC1)C2=O,2,2.791897843,650.0000005715274
4846,0.574715579563519,0.7430493466389111,0.005103030542964,0.2829418237152329,0.4033831547034507,0.0,0.0117567372840917,0.0051008047451051,0.3526124393279938,0.3398862024118486,0.038731355634728,1.0,0.4591856450690206,0.3565177188707542,0.1928401200423676,0.94660452671716,0.0,0.5237047600381819,0.0046299455828738,0.050673107861276,0.7152354622156832,0.0222733964948232,0.0067823653986142,0.1578134444249896,0.0426752498792811,0.0099191705986397,0.0175680302407446,0.5354240820628597,0.0911895962577536,CCC(C)c1ccc2ncccc2c1,2,2.25920493,1019.9999994176667
4847,0.574147993179486,0.7570323919836497,0.0116946099487321,0.2844125131741677,0.4545144721485684,0.0235816948864559,0.0660245830926143,0.0257812468716243,0.348990777939938,0.3672143304296812,0.0402155468199098,1.0,0.5792850205469687,0.357193729215748,0.1700699532870398,0.9497989529044272,0.0,0.3826527816190348,0.0106104416228156,0.0308318529378149,0.8556655634238691,0.01366484520812,0.0251260647529193,0.1284154898796387,0.0517037519942984,0.0052359735152472,0.2040017847898208,0.4880099981628711,0.0694372291288533,Cc1cccc(OCCC(C)C)c1N(C)C(=O)CCl,2,1.934496921,3299.999999675428
4848,0.5736075277517505,0.7158335132098138,0.0115204180605316,0.2791864540429084,0.4547637491676803,0.0118621935246749,0.0112791798438092,0.0121416615456344,0.349148286542719,0.3398740621636609,0.0760700554077758,1.0,0.491265019700595,0.3570083394643795,0.1671470666606193,0.9488810221169371,0.0,0.550266848179086,0.0104523984842226,0.0545211208581261,0.8556420670714666,0.0126890169052664,0.0125574868743729,0.1737695485678851,0.0287632497431238,0.0291956522927966,0.0348051424071593,0.4880207971114038,0.066312726708036,C/C(=C/c1ccccc1)CC(=O)NC1CCCCC1,2,1.933,3003.0995881029917
4849,0.5741372078323048,0.7305548630595186,0.0116946099487321,0.3146532924992693,0.4726524318638821,0.0235816948864559,0.0113023091044004,0.0319776727717098,0.3490437749481294,0.4184091593425086,0.0192231771562905,1.0,0.5305253445695955,0.3570708375165438,0.1943733771387751,0.9491624235521078,0.0,0.4097971324476713,0.0106104416228156,0.0572634389105794,0.856521867486832,0.0157544502136308,0.0190121733605325,0.1662849174123841,0.0252452654658065,0.0130272794573251,0.0348406563684825,0.4879502973639714,0.0632430167367575,COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1,2,2.607257363,699.9999996169564
4850,0.443428462303292,0.757835997761652,0.0379936261604544,0.3132431416006396,0.531546261863896,0.0826072781840428,0.0112273522042666,0.0241997010826053,0.3488606202825733,0.5304144595658641,0.0379892600421372,1.0,0.5658528640753323,0.3572467648167599,0.2549968335886161,0.9500473211750888,0.0351331138751039,0.4551997545537495,0.0344713636608537,0.0561790697707233,0.857821324133387,0.0482251384287775,0.0436834638146435,0.2566241990673807,0.1152447320607843,0.0230315681961525,0.0348966109726157,0.487819600104635,0.0,O=C(CCc1ccccc1)OC1=C(OC(=O)CCc2ccccc2)C(=O)OC1=O,3,1.595913781,10000.000010463767
4851,0.5744610254832072,0.747823117120935,0.0701399473465428,0.2529734320212807,0.5774226594917456,0.0845791484179224,0.066077941124708,0.1004726972933356,0.3488749881713234,0.3960722671981834,0.0897018990525597,1.0,0.7037324234546009,0.3572429225555736,0.2065472788845677,0.9500360768447634,0.0830923598906759,0.5128936230999961,0.0636375065102996,0.0286317194552897,0.8563545862783513,0.0434384006373184,0.0869545689803572,0.3245234650541535,0.278745900278061,0.0502666693286047,0.2040106105584067,0.4879708560123376,0.1692961000843073,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,0,5.0587645210000005,4.999999996809272
4852,0.5741378872182767,0.9379509649261496,0.0116946099487321,0.2538983133525387,0.4488810246824722,0.0235816948864559,0.0110211462976194,0.030898091307775,0.3490203932739831,0.3907938167022119,0.056653548584293,1.0,0.5324531021928368,0.3572041250407118,0.1655854402364043,0.9498309333749994,0.0055595223406923,0.4203682379803156,0.0106104416228156,0.084810789226013,0.8566101644983747,0.0425954556652277,0.0194432458489488,0.1080402148318746,0.016606469981961,0.0478409977553749,0.0348393291262682,0.487954227317679,0.0731071463101578,CCC(=O)OC1(c2ccccc2)CCN(C)C1C,1,2.990170324,252.9999997330452
4853,0.6057692712781793,0.7301976332055122,0.0281280310378273,0.346477129849805,0.3994206491509429,0.0118621935246749,0.0109159661654554,0.0253462621261222,0.3473235126443041,0.3713186680755344,9.134120781371808e-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)c1,1,3.551409332,53.999999974095864
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4855,0.6089665381269056,0.7644865545281666,0.0478037965913814,0.3098336437046905,0.5726030561177572,0.0,0.0119641984652972,0.0539383844398475,0.3490498837099963,0.4358106818915449,0.0591645062370716,1.0,0.5985029160507078,0.3565302554254538,0.2145551325807299,0.9465553059178896,0.0,0.4994486841319433,0.0433720658752536,0.1340304714548231,0.8556901200139544,0.0689067684585209,0.0680495972130228,0.3693784858099418,0.1566775071948538,0.0248337279285518,0.0348054777445383,0.4880194917423917,0.3245894033258405,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(N(CC)CC)[nH]n12,1,3.207347076,300.0000001388282
4856,0.1244924984199173,0.934971331914945,0.0,0.2461988965109403,0.3327782176933869,0.0,0.1355731349367233,0.0048612694010388,0.3524240990195489,0.2158938205345365,0.0851181093821635,1.0,0.4187638514298641,0.3607350495335624,0.1008479508955738,0.8507291244908538,0.0,0.6976434638102551,0.0139365313122968,0.0207670701090875,0.5706989530617531,0.0,0.0055659359972366,,,0.0,0.1744982638392564,0.7913594568510132,0.0,CCCCCCC(C)(C)S,3,1.4607109740000002,5550.000003786991
4857,0.4399825184392396,0.5053384601487213,0.011662938696332,0.3224170228153629,0.2363822512865371,0.0243535917590549,0.0074221036427081,0.0185822838497767,0.3417796831515977,0.3281470234746029,9.134120781371808e-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,2,1.352828727,3910.000003473389
4858,0.5737804341375006,0.727705267578472,0.0685920148854886,0.2849320654228547,0.4586438817183438,0.0979851356877953,0.0060158084828511,0.070295355392402,0.346828094620206,0.4281964911045584,0.0368708219195856,1.0,0.6808408768916653,0.3618911542510384,0.177823934439241,0.9724417737902016,0.0484407041172873,0.5800567493500577,0.0622330777105295,0.0572634389105794,0.8561875583372542,0.0,0.0585231644580032,0.0982390949093542,0.0537673613095293,0.0,0.0348925864600352,0.487863691266563,0.1256033620786237,O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O,2,1.986746472,3012.99999891446
4859,0.5732548287358445,0.7070266854018596,0.0170589283239969,0.3808105146080502,0.238286411496581,0.0118621935246749,0.0086829614605942,0.006034055035829,0.3473468038228253,0.3561921106975431,0.0103079165089854,1.0,0.6131277573541919,0.3592560852088295,0.146355983686129,0.9598172472034572,0.0058633814946676,0.5593162547673576,0.0154774519135791,0.0,0.8556408896445932,0.0,0.011122744655331,0.0182557251738753,,0.0,0.0348051373216361,0.4880207895213893,0.1744708456785771,CC=CC(N)=O,2,1.478173744,2829.999996991997
4860,0.5752868673804594,0.778026196166822,0.0216552188285595,0.1184402843994557,0.5337950982906497,0.0362157852837298,0.2091796189867645,0.0417565976341413,0.3490918358457671,0.4300775486288252,0.0356778185165163,1.0,0.6480650135312723,0.3564730438079778,0.2239603047566976,0.8493219365006405,0.0,0.4143292386216259,0.0287351161078285,0.1788591836936518,0.856526748312271,0.0650037425298912,0.044871028442417,0.2386806321558071,0.2049470813818973,0.0308897701119517,0.590896544445306,0.4879417288936801,0.0903736985182063,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,2,2.201782992,3000.0000026829566
4861,0.4400422568351423,0.5188487976634932,0.00365407074566,0.4214119543822044,0.2013510263114029,0.011719501361781,0.0080712369433372,0.0072497633910528,0.352435728630558,0.3121650397236314,0.0103079165089854,1.0,0.4827784193909291,0.359821893744612,0.1098317937321033,0.9625463696802312,0.0,0.3690327356842955,0.0033153140209407,0.0,0.8533474156467603,0.0,0.0060370289604964,,,0.0,0.0347571271275825,0.4882213337189178,0.0,CC=COC,2,1.418486837,2750.9999987069136
4862,0.5735975034056608,0.5111352619379916,0.004762564579663,0.3058232991676757,0.3490461679268912,0.0,0.0064524202903163,0.0132945681030514,0.3524254231748892,0.2000852948896574,0.0773713700616424,1.0,0.4093104798609871,0.3615738360477685,0.0808611969670794,0.9712551265073908,0.0,0.6576838311970985,0.0043210430847147,0.0,0.5697723978159122,0.0,0.0065844406930745,,,0.0,0.0174590149726691,0.5356920252175631,0.112672608815017,CCCCCNCCCCC,1,2.765367719,270.0000002404417
4863,0.442697737447733,0.7500854654865728,0.0281319899443773,0.3221218675061729,0.4636040290728932,0.0706023924964739,0.0111445015532462,0.0532207067601438,0.3488873103488572,0.4368859859594632,9.134120781371808e-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,2,1.807245894,4400.000001706118
4864,0.3447364443040046,0.9356491633831032,0.0,0.0230716491944378,0.4807464660491559,0.0,0.135827745326169,0.0187495234158608,0.3524254269887921,0.3555326916435523,0.0966803785356799,1.0,0.4910962296941629,0.3572711364130752,0.1540765654534603,0.8656367915062214,0.0072086322140487,0.6232618807705415,0.0,0.1000559324693394,0.5933638977029687,0.0161929921688284,0.0196565705124504,0.1395186033938635,0.0239506741958061,0.0052359735152472,0.2040105826799834,0.7857670037985145,0.0,CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl,1,3.308702271,177.99999981785092
4865,0.5744145562131238,0.7094131482774716,0.0253647142659197,0.2699698423543632,0.2680811909648863,0.0,0.1359036582025308,0.010398747349375,0.3468741627618046,0.3283205435876876,9.134120781371808e-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,0,4.432061292,4.9999999985108685
4866,0.9965128289799472,0.9576754252808058,0.0,0.2429055904534527,0.3377224023581975,0.0543117624806218,0.0660649293390871,0.0171820120098084,0.3524367042192005,0.5102973482644642,0.0250805475543726,1.0,0.6975044420971118,0.3626483613211392,0.3634842050956424,0.9759151709463246,0.0168095336714076,0.6692468591727079,0.0,0.0,0.9963261490209772,0.0,0.0389190346141061,,,0.0,0.2040105719468241,0.4131182385280174,0.0,FC(Cl)C(F)(F)C(F)(F)Cl,3,1.432299973,7499.9999923458045
4867,0.6089438892301053,0.9410157356577096,0.0501395514558878,0.031908996730854,0.4926842239142488,0.0208265225705754,0.1359449790357659,0.0294206287953953,0.3457856320839587,0.4232777249914624,0.0169724083022326,1.0,0.8296879772985462,0.3572325393342557,0.2939988292721645,0.845027982802132,0.0099489743934044,0.546104415351858,0.0586447800865645,0.099187735923531,0.8550219744485748,0.0293537520469699,0.0700719411285924,0.1431534884027262,0.0841173820100242,0.0251058909758214,0.2040017921441381,0.4879903314395426,0.3204678829751164,NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,2,2.163506983,2545.000002491485
4868,0.5770175729534912,0.9366132164212956,0.029485935984481,0.2632039954220968,0.4000986629398743,0.0238309007783555,0.0082631116382876,0.0191203837516245,0.3253922503551232,0.4817975800585232,0.038731355634728,1.0,0.6493562355770981,0.360110095848871,0.1795809852633806,0.9645602201899658,0.01142290383536,0.5039984741187005,0.0267523930963883,0.0308318529378149,0.8568399303991661,0.0280060152582044,0.0308188321671891,0.0366198515476065,0.0048356959214902,0.0374608751073373,0.0348466782777771,0.4876758359503383,0.2488137635039955,CNC(=O)ON=C1CCCC1(C)C#N,0,4.035256253,17.999999983142384
4869,0.4430167682296904,0.9587640853349424,0.0467032205704784,0.2338673049923636,0.596859528033626,0.0844364562550285,0.0109781023200444,0.0405062480765455,0.3468420113150866,0.409564545520336,0.1848335774126655,1.0,0.5026962056172601,0.3576573933931846,0.156695795671905,0.9520038468542656,0.0231499808134788,0.4125249850753913,0.0423735205905066,0.0495786693231476,0.8567735883658502,0.0846553590727347,0.0410653945033282,0.2993880545777285,0.1046837804879966,0.0416335677978375,0.0348823569769157,0.48786357762063,0.0,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,2,2.367292771,2450.0000012805035
4870,0.5743315757715879,0.7457512790557479,0.0177398602505987,0.3115796675308021,0.5328464374136573,0.0235816948864559,0.0114770361379596,0.0507460803363831,0.3491376554615589,0.3554402427558883,0.0292568759261472,1.0,0.5515183747662571,0.3568956021911388,0.1914391159944278,0.948365395808309,0.0,0.3821113318937744,0.0160952569098974,0.1961290655611793,0.8556573637111735,0.0459499049643091,0.034122730153058,0.2653034172054748,0.0431878877343735,0.0289664506554546,0.0348069182120899,0.4880099084510143,0.1406819383402353,CCOc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1,2,2.893778401,500.0000004311668
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4872,0.5737017799324222,0.7456220197951599,0.0224826302975118,0.2939030188762941,0.4242467590780302,0.047020697610018,0.0109120909606684,0.0277209027751383,0.3490127461218772,0.4637682741799548,0.0093728216963434,1.0,0.6149819288321685,0.3572603642986927,0.181208102793616,0.9500640088172542,0.0122914522203351,0.4627411585589137,0.0203983405470447,0.0930391272687172,0.8566550090487393,0.0094099417609976,0.031074885165781,0.0822734927151941,0.0456588129002588,0.0060459814369954,0.0348456200231845,0.4879199282004075,0.0722860287588973,CNC(=O)Oc1ccccc1C(OC)OC,1,3.148533249,159.99999981896826
4873,0.5740618338357641,0.7551740654257495,0.0228072606346127,0.3205035220981887,0.4050210646256237,0.0363584774466237,0.0111438684303569,0.0354156867345339,0.3489242325067525,0.3960460034354435,9.134120781371808e-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,2,1.841965497,2750.9999973456397
4874,0.4422707202961693,0.7069594929156343,0.0104119242265286,0.3009054621118323,0.3649795391234136,0.0235816948864559,0.006818808283448,0.0127756549743119,0.34733604903543,0.3914139131501403,0.0773713700616424,1.0,0.4669148854654289,0.3611737924914727,0.1070075998095087,0.9692487528588648,0.0,0.4099101924040658,0.0094466694204486,0.0302896683678868,0.8565171282098278,0.0,0.01205934931436,0.0198632646034139,,0.0,0.0348392853508925,0.4879543483155032,0.0,CCCCCCCCOC(C)=O,2,1.759083357,2999.999999634531
4875,0.4422704600321605,0.7123504013829467,0.0104119242265286,0.3162257462069814,0.4448984757876766,0.0235816948864559,0.0111811733467851,0.0127756549743119,0.3491624709378087,0.3979893587691184,0.0190403006249754,1.0,0.4925330247672419,0.3572493972030772,0.2177811497644537,0.9500566915254106,0.0,0.4110952951402814,0.0094466694204486,0.0280895348853616,0.8565185312878709,0.0126890169052664,0.0125195301906388,0.1474795933343615,0.011975337097903,0.0139625960406593,0.0348392987705601,0.4879542835832583,0.0,O=C(Cc1ccccc1)OCCc1ccccc1,3,1.380713958,10001.000002634992
4876,0.4399221146213092,0.7163239585515094,0.00365407074566,0.2979711910544455,0.4143839778446943,0.011719501361781,0.0660676918882509,6.257541731269304e-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)cc1,2,1.834513348,3500.000001075368
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4878,0.4405125485517551,0.9359783206409682,0.0517072784496921,0.2541944791676276,0.4304806094043475,0.0875240437454245,0.0072984685510412,0.0844656334493927,0.352425367962342,0.322956707515706,9.134120781371808e-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,2,1.965819904,2751.0000027070037
4879,0.5788509599913578,0.9414211889947016,0.1273184346483501,0.0320192726506629,0.6410034206576828,0.1147173788776184,0.135958489928437,0.1445918138400362,0.3449566427629496,0.4597641697073377,0.0145387629168595,1.0,0.7371167125229505,0.3568426020070022,0.2103404441081952,0.8461013239669098,0.0298045866342459,0.5102250309327638,0.1215351735780606,0.2259524504955268,0.8553531045453846,0.0467260642932366,0.1533339019359368,0.3802456897671222,0.1604168837273496,0.015338868204671,0.1745611058079206,0.4878236837962117,0.2872113996708805,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)n1,3,1.899151985,10001.000007803112
4880,0.5740620375205701,0.9378649980173904,0.0184524634296007,0.0145621889209173,0.4741238310282479,0.0349166173374361,0.1437325059976513,0.0352989285416144,0.3489242325067527,0.3973503074620633,0.0397479994135888,0.9060814331379476,0.709564084939443,0.3570662153158412,0.227158336742232,0.8231205286596334,0.0054260711863822,0.5210818705607372,0.0408792945528995,0.0269568595487852,0.8558705531959493,0.0549442366136861,0.0456444050535651,0.1208068021130748,0.0557983532057155,0.022339848892235,0.174916108346838,0.4879716171930633,0.0660093439906932,CCP(=S)(OC(C)C)SCN1C(=O)c2ccccc2C1=O,0,4.535812938,9.9999999893826
4881,0.5747298679858355,0.7439477848174798,0.028025099467527,0.2928821317446461,0.5060843884344524,0.0579491975321996,0.0660274863844502,0.0239842926097164,0.3491078224141446,0.4558751736213901,0.0295314241124171,1.0,0.6557252225876965,0.3573878764875208,0.2537410537808846,0.95060439976674,0.0119837555257806,0.3946277666588504,0.0254269858659147,0.0485116829857878,0.856822836551342,0.0486272586082098,0.0454493532430702,0.2061090771228038,0.0915471090474885,0.0190455603844173,0.2040017882950954,0.4878804944093453,0.0519914492419189,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,2,2.186086172,2357.0000018357337
4882,0.9958091586157544,0.7503439802198233,0.0410459431105128,0.3333907500578701,0.4959071856822877,0.0580831824388725,0.0107558265983129,0.0281678186731118,0.3472539134930246,0.430857721891039,0.0103079165089854,1.0,0.7548966639469619,0.3574335823798657,0.2631633573211276,0.9509934991284584,0.0234596230001695,0.5397254401182323,0.0372407104757457,0.078529501029868,0.9953486710054464,0.0246523367723394,0.0556433241210856,0.1470554650704306,0.1030960564029878,0.0099191705986397,0.0608378162848368,0.4132079116402035,0.2094507814784087,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,2,2.005599052,3299.9999999767997
4883,0.5762227942198141,0.9409868446148912,0.1005166373047764,0.032613050622522,0.5371274079008916,0.1158615817556966,0.1359099680636201,0.0832101992323312,0.3453981592882741,0.489889623052138,0.0179218625024238,1.0,0.8250948655018776,0.3607738026122004,0.2553852127513726,0.8451070100356933,0.064706853606965,0.4316390637437869,0.1043515741455791,0.0235364677219564,0.8569494049630362,0.1066138441930701,0.1113949096431664,0.0889763193122639,0.1343313618777575,0.0982120475730818,0.1745542024457077,0.487704000621464,0.2443368240745009,NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,3,1.668767853,10000.000006502345
4884,0.5769663548518118,0.9378621479603334,0.020380450919456,0.0212429274310139,0.4120229695373577,0.0335766908642588,0.1429065966868706,0.014436951364793,0.3253594667781689,0.4685362242541993,9.134120781371808e-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)cc1,2,2.600676591,610.0000006790392
4885,0.5732443533888063,0.7033420263260498,0.0103010748431283,0.2859552440328254,0.204328640270571,0.0,0.0065560437295916,0.006678571760182,0.3521601520351288,0.2014258354194973,0.0205244918101572,1.0,0.4370840302300963,0.3612903392728429,0.0652144391419954,0.9698758063153238,0.0,0.731420987994378,0.0093460965140712,0.0,0.4304573832576749,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0174246430185301,0.5357766971341422,0.2082107903580994,CC(C)CN,1,2.510040579,225.99999998033715
4886,0.5743314200050931,0.7457463360926297,0.0177398602505987,0.3115796782627733,0.5266773545623538,0.0235816948864559,0.0114738383456574,0.0512544701694471,0.3491382155213341,0.355346739712253,0.0190403006249754,1.0,0.5582807943767655,0.3568956034516164,0.1967120081680366,0.9483654023288892,0.0,0.3778276852429977,0.0160952569098974,0.1961290655611793,0.8556571417971203,0.0459499049643091,0.0338657489468402,0.2564300847578704,0.0431878877343735,0.0289664506554546,0.0348070744513731,0.4880090394646064,0.1456142934694042,COc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1,2,2.877933146,500.0000000256232
4887,0.4402925474566028,0.5121850546890868,0.0109622122369801,0.29088161374019,0.3794758796189357,0.035158504085343,0.0660640877127969,0.0520233792997407,0.3524254231376642,0.2939361644414055,9.134120781371808e-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,1,3.108563145,179.99999985171493
4888,0.4394213505600992,0.5188487976634932,0.008008867950672,0.3432660989604986,0.2013510263114029,0.0126340903972739,0.0086623293817822,0.0119034857091006,0.352435728630558,0.2627423398758419,0.0103079165089854,1.0,0.4827784193909291,0.3592874804027636,0.1098317937321033,0.9600088567877316,0.0,0.6621594519106102,0.0072663924857671,0.0,0.7110142200762113,0.0,0.0055860703502872,,,0.0,0.0347352918185629,0.4883123225022486,0.0,C/C=C/CO,2,1.959,792.4601406396077
4889,0.4428180556205181,0.9378751922635228,0.0177200657178487,0.030740254511891,0.4920183410404229,0.0448711045117825,0.1357305607607764,6.257541731269304e-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)Oc1ccccc1,3,1.76735623,5575.000002205764
4890,0.5746126487934806,0.742651080386622,0.0128031037827352,0.252803459691554,0.4307542887811194,0.0118621935246749,0.0090797955125214,0.031468963161121,0.3490549390661258,0.386365036586409,0.0563790003980231,1.0,0.5251285824281018,0.3601614570758729,0.1373822379386832,0.9643293464113086,0.0,0.5107513280163751,0.0116161706865896,0.0880952918483943,0.8556554233536198,0.0936081140622547,0.0190999621954318,0.1701835735760641,0.1063581234407139,0.1202969931170429,0.0348052220544138,0.4880204720851473,0.1565275244417749,CN(C)C(=O)NC1CC2CC1C1CCCC21,2,1.80293393,3500.0000030152296
4891,0.5741875310375819,0.7611281726030872,0.0526376214889447,0.1172489151654535,0.506803398131284,0.0608547613685726,0.1356452029016758,0.0506727336129619,0.3472148253014214,0.4414609221249558,0.0360680536554318,1.0,0.710947701165855,0.3572313381610158,0.2353118775488605,0.8493890168710275,0.03497992647577,0.5283053561591313,0.0568452434403117,0.0251673370741379,0.8560085914664096,0.0996270356597781,0.0559264657042952,0.1521560643645781,0.1824098360802597,0.0830896448158969,0.1745017002038046,0.4878993109105271,0.1511728998179811,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,3,1.5603789469999998,10000.000011461114
4892,0.9961872896885632,0.7531007460892153,0.0,0.3311315066721122,0.3566592993364288,0.032587057488373,0.0111078686649138,6.257541731269304e-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)c1ccccc1,2,1.80105229,2500.0000010971207
4893,0.4422717697192049,0.7342887802102518,0.0104119242265286,0.2589781496991277,0.4007134943411644,0.0235816948864559,0.0082233932417513,0.0122672651412479,0.3472888706005947,0.3917091010467579,0.0783880138405032,1.0,0.4653488765389402,0.3599032645148597,0.1188102230335739,0.9630114951878976,0.0,0.4119364137808959,0.0094466694204486,0.0302896683678868,0.8565464451531339,0.01366484520812,0.0122145684146265,0.0938997315900081,0.0624063800223332,0.0148095695149779,0.0348393079054712,0.4879543311133487,0.0,CC(=O)OC1CC(C)CCC1C(C)C,3,1.501386356,6250.99999471269
4894,0.5749437308613825,0.7428195158624394,0.0165561471921455,0.2926363758356152,0.4831997313869468,0.0243535917590549,0.0124183805587834,0.0173570384158986,0.3544049131808574,0.3842909416404731,0.0193148488112453,1.0,0.5388931963262856,0.3559655986811987,0.238484998809429,0.9437692651023054,0.0060587090966886,0.392491274476809,0.0150212819453673,0.0,0.8537190191930586,0.0293940642763839,0.0193000712425708,0.2312711654257931,0.0681847567205208,0.0182632529725724,0.0347573301790277,0.4882125650003337,0.057263589000016,CC(Oc1ccc2ccccc2c1)/C(O)=N/c1ccccc1,3,1.464371595,10001.000003438245
4895,0.5750703495188902,0.9356484697474584,0.0465448643084779,0.2537527994980339,0.5743863510218565,0.0707450846593678,0.0101273646750721,0.0533165020716878,0.3488886148917116,0.4343254232349518,0.0576803150518898,1.0,0.604562877699918,0.3583415319213751,0.2096462867034266,0.9555351766689154,0.0231499808134788,0.4154350398743939,0.0422298450099674,0.1626581119111963,0.8571667781691804,0.0155408083777263,0.0578404127212516,0.2873341253100331,0.0460663745115515,0.0162230705805885,0.0348767224319889,0.4878635336072282,0.1014751099037132,CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1,3,1.828720891,7500.00000140286
4896,0.6024045606752575,0.7281507207851732,0.0225895207743621,0.3526511931675692,0.4732449274994064,0.0118621935246749,0.0109110280555624,0.0202828273876959,0.3473046151043991,0.3470174219053589,0.0103079165089854,1.0,0.5902398010261638,0.3574252367833755,0.2092387674235437,0.9510135322630344,0.0,0.4637634017118653,0.0204953215639086,0.1417152410422549,0.8556426017867454,0.0197704806794818,0.0325598549239928,0.1558661734330008,0.0333590028960697,0.012091962873991,0.0348051711772559,0.4880206501582048,0.2412111895591811,CC(=O)Nc1cccc(/N=N/c2ccc(N(C)C)cc2)c1,3,1.679,5912.663695721319
4897,0.4428166965125586,0.9378665717504088,0.0177200657178487,0.030739922428053,0.4722254782665905,0.0448711045117825,0.209179616287559,0.0134201716986649,0.3515662900161086,0.5705375011350862,0.0205244918101572,0.8266240908377185,0.7918992854058816,0.3571031689799788,0.285599125514163,0.8698213183133184,0.007764696462892,0.4728842265146032,0.0196009410750525,0.0463115495032625,0.8551127517526594,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.5908965436434716,0.4881069378314684,0.0,CCOP(=O)(OCC)O/C(=C(/Cl)Br)c1ccc(Cl)cc1Cl,0,4.356,19.3169650446855
4898,0.5747415950178805,0.7435783437520133,0.01821097013005,0.3378756889800975,0.3444451553734658,0.0109284999221816,0.0107169125100199,0.0051008047451051,0.3490742400652435,0.5024146765927372,9.134120781371808e-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]c2ccccc2o1,2,2.285628025,699.9999996444682
4899,0.4428198425119909,0.9378765797133698,0.0177200657178487,0.030739415844854,0.5325659617288686,0.0448711045117825,0.1357306255603824,6.257541731269304e-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)cc1,3,1.613216833,10000.99999366968
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4908,0.3445562186051376,0.7427241287482117,0.0,0.2980155161394425,0.3605433610111396,0.0,0.0660272620933042,6.257541731269304e-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,Clc1ccc2ccccc2c1,2,1.893525743,2077.999999472906
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4910,0.5736599436729015,0.511701686997529,0.0150636394227914,0.3021412018064447,0.364918723312859,0.0,0.0064952630398321,0.0199105644459207,0.3524254231335832,0.2042117699809512,0.0671547947604707,1.0,0.4422781940653091,0.3614508857523612,0.0816607468846732,0.9706457856193684,0.0,0.6576870078598913,0.0136671395987859,0.0,0.5697726223090918,0.0,0.0122482535464203,,,0.0,0.0174618022029903,0.5356687280233897,0.1921255248186735,CCCCNCCCCCCN,2,2.507160815,536.0000000345847
4911,0.5741342809433718,0.7612303096905843,0.0423365466458164,0.114021311347732,0.4928641527233489,0.0608547613685726,0.1358804466865638,0.0573515317536381,0.3472288104102048,0.4428984547927654,0.0264106974155358,1.0,0.7428637268240486,0.3587545333205078,0.2592064900045689,0.8450312605774309,0.029677396671523,0.5289995796668578,0.0576426429123039,0.0465036713135691,0.8560072083153365,0.091384911858581,0.0567708501797611,0.1432606117648207,0.1365478054889552,0.095181607689888,0.1745175764238884,0.4878993260142177,0.1165138521348588,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12,3,1.549504742,9999.999999955071
4912,0.4411029923239098,0.937862564738402,0.0109622122369801,0.0212425849656485,0.4236838171932664,0.0335766908642588,0.1429069980644697,0.0207608148477113,0.3513565606883776,0.4684997619985231,0.0175316273635084,0.8801640723699657,0.691404737151899,0.3572161988901953,0.2154358384818045,0.8269885588613269,0.006668792743928,0.447655585853861,0.034083439593398,0.1352759526725268,0.8541105751931549,0.0144410045370474,0.0384093664568625,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748349800958667,0.4882527482472645,0.0,COP(=S)(OC)Oc1ccc(SC)c(C)c1,1,2.986685925,286.99999972768086
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4914,0.4440351022142386,0.9398484772852268,0.0251786456580692,0.0333543127458532,0.3817201132873977,0.0424399056824544,0.1358612411425213,0.0198531053407251,0.3457394497068146,0.5122324332302056,0.0584224106444807,1.0,0.5847935438149536,0.3607715862931441,0.1259177763724207,0.8475007879236031,0.010321898159035,0.5832774971968666,0.0258544207180186,0.0,0.8554521536290349,0.0,0.0301773728883392,0.0451049125951579,,0.0,0.1745527651745723,0.4879405230839286,0.0,CCCCC(CC)COS(=O)(=O)O,2,1.707404994,4125.000000794694
4915,0.4426403503221738,0.7102745540627113,0.0208238484530572,0.327697089999811,0.3147856853805497,0.0471633897729119,0.0051636199855358,0.0265055141974393,0.3488660073149303,0.4417742638871735,0.0095658209163945,1.0,0.5931710994565595,0.3625322010657812,0.1687159111600827,0.9751644361158964,0.0118500928581839,0.405876859699583,0.0188933388408972,0.0,0.8568301881793362,0.0,0.0236130568277933,0.0258174941318504,0.0072535438822354,0.0,0.0348592090574605,0.4878588210922777,0.0,COC(=O)CC(=O)OC,3,1.3941434469999998,5330.999994799188
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4918,0.1262692830609852,0.7059302583694724,0.0,0.2169515559589412,0.3397515581940608,0.0,0.4200766325412504,0.0090140683941877,0.3524456017768927,0.2232640303319925,0.0379892600421372,1.0,0.499055807033069,0.3602525858774685,0.2011170198693018,0.8653183520047997,0.0,0.7059934666682703,0.0,0.0387389324808373,0.4309455904909075,0.0103605389184842,0.0114977735599453,0.0975840129367671,0.0048356959214902,0.0181379443109865,0.9999650934273528,0.7906222783554775,0.0,ICC1CCC(CI)CC1,2,2.121620338,2751.000000558396
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4923,0.5764966237855467,0.707335928499612,0.0537738276687978,0.3001210685434272,0.4971221260704722,0.0,0.0070403359045463,0.0385754099090782,0.3468281023860785,0.3208924993337166,0.1137850977107842,1.0,0.4992676802448527,0.3612013938424591,0.1020515246520288,0.969413308626479,0.0,0.642153468683496,0.0487886352615793,0.0572634389105794,0.6026733378419772,0.0,0.0420100091747835,0.0490498581627312,0.0007253543882235,0.0,0.0177100929708069,0.5351355283349054,0.3163041664904721,N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N,1,3.073809964,299.99999999377906
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4928,0.6089657221836287,0.7661101207948158,0.0398978602110097,0.3104095788063327,0.5676135749629269,0.0,0.0119633573835478,0.0539383844398475,0.3524255728527418,0.3942213414635186,0.0591645062370716,1.0,0.5624692251771237,0.3565303749470244,0.2133672408276452,0.9465566434482184,0.0,0.4810685104938138,0.0361990625168369,0.1340304714548231,0.7365879742158113,0.0562270667945734,0.0619703391864114,0.3856539621989938,0.135836931736086,0.0225693006450814,0.0195487859149672,0.5229658383791052,0.3332790186455894,CCCc1nc2ncnn2c(N(CC)CC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.1927356010000003,299.9999998033935
4929,0.4394275678163919,0.711622385820905,0.008008867950672,0.3543562569272419,0.2987411711330998,0.0126340903972739,0.0109552697386096,0.0052246875684245,0.3544878623437216,0.3304706188645589,0.0103079165089854,1.0,0.4955915634770945,0.3572170148590042,0.1958539368203825,0.9498629097233668,0.0,0.6096601216630334,0.0072663924857671,0.0,0.7121830540712106,0.0146520146520146,0.005806570764466,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347353823379541,0.4883122519062127,0.0,Cc1ccc(O)cc1,2,2.128190485,804.9999997622542
4930,0.996524201040432,0.9361536811692988,0.0275064827094756,0.2754032135307653,0.5294312917173709,0.0801061668821903,0.0114380371647484,0.0320189466290492,0.3489959481436257,0.4655919052134087,0.0291706090427535,1.0,0.6995951894913081,0.3570380065963128,0.2327332154337646,0.9490469008982616,0.0175777531536891,0.411654940377637,0.024956448339649,0.048677497658882,0.996619764867698,0.0173026177257567,0.0549720874415387,0.2049023449525157,0.0843745290400299,0.012091962873991,0.0608763778727417,0.4131880361456542,0.0857976671679301,CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,3,1.7359989480000002,7499.999992406602
4931,0.5762473734855631,0.7565808275481327,0.057103268077357,0.3262736724148681,0.5438998994425579,0.094813292092635,0.0109474833507315,0.0601606381908781,0.34728454030955,0.4562912483307543,9.134120781371808e-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)n1,2,2.105828676,3373.000002365523
4932,0.9965232940576544,0.936151943222678,0.0284328668421781,0.2288535924647229,0.4384299893251066,0.0447678512127941,0.2091795188809159,0.015115935560684,0.3472809070158073,0.5015054946975663,0.009205005846731,1.0,0.8996585501235268,0.3573408532197233,0.3611936959282482,0.95036226377887,0.016798532536063,0.5244733815140024,0.025796950485803,0.0530777646239325,0.9966659202808544,0.0479772054806909,0.0545302193795078,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965428810385,0.4131884139074749,0.2255207958616018,O=[N+]([O-])c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1,0,4.330034317,14.50000000826015
4933,0.5752611735816966,0.710067081025988,0.0278746610186266,0.3182558399577143,0.4130286244258777,0.0379022711918217,0.0037558039871414,0.0905168721407522,0.3524256212116518,0.2714124676670225,9.134120781371808e-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)C1,2,2.369269334,937.0000005800711
4934,0.4401092797905814,0.5104469559172412,0.00730814149132,0.3109093501077505,0.3315946112636264,0.023439002723562,0.0059210641671361,0.0267777679800171,0.352425422756789,0.2840146027631526,0.0394734512273189,1.0,0.4668856631917988,0.3619094690176095,0.0918327985214246,0.9728201116393788,0.0,0.4929829628248873,0.0066306280418814,0.0578070073658518,0.8534044628053072,0.0,0.0129483961049718,,,0.0,0.0347626865534121,0.4881890739281361,0.0,CCCCOCCOCC,2,1.713250044,2830.000003064461
4935,0.5747532923915484,0.7646194295598319,0.0177715315029988,0.3010049600041019,0.441069491662495,0.0118621935246749,0.0117190528229406,0.0110722843636215,0.3473635329265327,0.3561354167533995,0.0482058353433089,1.0,0.5569160961086472,0.3566105311046348,0.2012747404195138,0.9469832976396771,0.0,0.5498527157854731,0.0161239920260052,0.0787626427466377,0.855641942581013,0.0561427848468234,0.0192509156752721,0.1861668478105875,0.1019930505182757,0.0357863740075444,0.0348051546866604,0.4880207540420768,0.1504745901616336,CC(=O)Nc1cccc2c3c([nH]c12)CCCC3,2,1.771346902,3864.9999968411466
4936,0.5737014120706079,0.936343433946902,0.0151744888061917,0.2551279342730433,0.4123432527354856,0.0235816948864559,0.0097343426071491,0.019008545302206,0.3490107935521238,0.4589873727603121,0.0674293429467406,1.0,0.5288761423863635,0.3583914617543459,0.1319995138503054,0.9556433906340996,0.0,0.4305697553497403,0.0137677125051633,0.0567212543406513,0.8566144841541895,0.0109890109890109,0.0183141796126049,0.0746248846551782,0.011514283189158,0.0128254634190825,0.0348394230877061,0.4879539922688884,0.0767108722513436,CNC(=O)OC(C)(C)C1CC=C(C)CC1,1,2.6260000000000003,499.9306616772277
4937,0.5737781479636739,0.7270662358624864,0.0266949068667234,0.2928199619383835,0.4329337459946378,0.0354438884111308,0.0106830617653094,0.0249800249207224,0.3488738304247943,0.4648229088034522,0.0295314241124171,1.0,0.6222001321103616,0.3574515849418301,0.1844240524139722,0.951093237267534,0.0121067714058457,0.4423646397412955,0.0242201109893859,0.0535126528546587,0.8566219409459179,0.0063445084526332,0.0312211876827331,0.0792701007055655,0.0349164124699611,0.0069812980203296,0.0348444029898796,0.4879110751238948,0.1443526960813128,CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1,3,1.332017734,11000.000006620676
4938,0.5752746072987704,0.9379928022991896,0.0224034521665116,0.2289924464646972,0.5639636514597609,0.0353011962482369,0.2091796352993132,0.0544191194613033,0.3491109615346355,0.4256208900942901,0.075043288940179,1.0,0.5965586394539955,0.3564180557036369,0.2049022469315748,0.9460169835110228,0.0055595223406923,0.4151090463299541,0.0203265027567751,0.2892818288896534,0.8565448289053728,0.0842138424224547,0.0462861413835986,0.3624634308664385,0.1288999514902183,0.0410870211606422,0.5908965450410686,0.4879383619266374,0.118435147961133,CCCCn1cc2c3c(cccc31)C1(OC)CC(COC(=O)c3cncc(Br)c3)CN(C)C1C2,2,2.818287766,800.0000004967685
4939,0.5734092842888334,0.7264635353360651,0.0421267245986658,0.28486312711041,0.3336652877546098,0.0363584774466237,0.0062485237443667,0.0233380551130694,0.3468368019490678,0.4134212124241417,0.0279555612722805,1.0,0.6791147582802316,0.3615686125094637,0.1479301333439162,0.9710574720050807,0.0177854720860239,0.5529443361004085,0.0382212963129253,0.0280895348853616,0.855822812256392,0.0,0.0281292615747151,0.0456037057445697,0.0190096627068851,0.0,0.0348430742640218,0.4879123074016513,0.2133923286724703,NC(=O)CC[C@H](N)C(=O)O,3,1.29,7495.263982480201
4940,0.4427123423587444,0.9379387685045716,0.0275817019339258,0.2565382089462132,0.5188533910355796,0.0590255832975868,0.0106591873837267,0.0313349303317389,0.3417349423375418,0.4142451473282454,0.0689135341319223,1.0,0.5218327143396431,0.3579694319428937,0.181493625035176,0.9535355898552396,0.0119837555257806,0.4093092272673201,0.0250246942404051,0.0487619570549006,0.8569403151528365,0.1628975796305839,0.0303519964609692,0.1554743636468221,0.1572621230959025,0.1754112232870764,0.034864699194435,0.4878610657834482,0.0,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O,2,2.586553492,964.9999991161352
4941,0.6045489134329485,0.9409884736251464,0.0416912448781646,0.0322148028520856,0.5003367977848586,0.0447245990415352,0.1359166916768456,0.0334934980670829,0.3457285106629955,0.4525231015998259,0.045955066489251,1.0,0.6977970301277727,0.3571655167922568,0.2339638695676583,0.8461930770446607,0.0100431069485116,0.5218528943601313,0.0408361918787377,0.024338748829441,0.8550274998077511,0.0491954466717532,0.0513312675197317,0.1812583909823986,0.1117569020046299,0.0186337646019014,0.1745516944647046,0.487944158319616,0.1677032105171093,CCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O,3,1.744875315,6250.999995211568
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4943,0.5770350928254879,0.9389784835453536,0.0897919594607969,0.0305247454689938,0.5200349258890034,0.1303882473218655,0.1358165558960223,0.0753104653839988,0.3491509777167938,0.5508115309011521,0.0363019469481683,0.5221211820930749,0.8086737237275675,0.3599308829379224,0.2371945315055977,0.869267988129062,0.0522815327550938,0.5031858804803261,0.0885149332806522,0.0,0.8549189094229501,0.0782781376696353,0.1078568826725606,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1650990572628633,0.4879956817092858,0.1943730535130409,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C(O)C1O,2,2.053,3789.9499762663613
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4947,0.5735979349392759,0.5142916724891691,0.004762564579663,0.2995656891679926,0.448041941413395,0.0,0.007209860957742,0.0132945681030514,0.3524254231372969,0.2056730345162691,0.1531672077302894,1.0,0.3935362931913017,0.3610585734137018,0.086616326282053,0.9686955554688024,0.0,0.6576918086456787,0.0043210430847147,0.0,0.5697731691329249,0.0,0.0066405123809601,,,0.0,0.0174590623724723,0.5356919494736007,0.0657870079494631,CCCCCCCCCCNCCCCCCCC,2,2.051280646,2395.0000005922766
4948,0.44338177340232,0.711453972853575,0.0312357726795858,0.3020157915766881,0.4510926415912333,0.0707450846593678,0.0062247860529218,0.0247119992056852,0.3488704190880204,0.5750341031813878,0.0971439740376138,1.0,0.550656338395591,0.361862949205191,0.1465391562241679,0.9724205423500808,0.0242032100129434,0.4720149880013123,0.0283400082613458,0.0842686046560849,0.8574773619668024,0.0,0.0374378229903278,0.0889792240507114,0.0307741804005772,0.0,0.0348932028723487,0.4878825830764035,0.0,CCCC(=O)OC(OC(=O)CCC)OC(=O)CCC,2,1.933096411,3200.0000034908307
4949,0.5747974868569383,0.7541727477198096,0.0190542172252023,0.2799249527834831,0.5140213257445747,0.0118621935246749,0.0117316922328065,0.041981125347566,0.349175879251546,0.3647024263235948,0.0374300409808614,1.0,0.537417595649112,0.3566610494607743,0.2008680777652754,0.9472141642712648,0.0,0.541018759196062,0.0172877642283723,0.2114728265786605,0.8556474858753628,0.0503287839492569,0.0269311211219254,0.2710664390367603,0.0509454750825088,0.0416994314311128,0.0348051684065127,0.4880206537750112,0.1521155064731913,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,2,2.28563481,1800.0000001278763
4950,0.57369022756075,0.7051363929333019,0.004762564579663,0.2742939705756464,0.3198848875664945,0.0,0.0075277554882089,0.0138029579361154,0.3527104769359503,0.2137157505722752,0.0474637397507181,1.0,0.430517944538309,0.360473429573599,0.0948066314786887,0.9658459141717524,0.0,0.6539279388787076,0.0043210430847147,0.0,0.5696370768387886,0.0063445084526332,0.0062035993471205,0.0511884289605477,,0.0222143542724669,0.0174679175087336,0.5356695522550181,0.1297458205844813,CNCC1CCCCC1,2,1.955373828,1409.9999999036115
4951,0.5755038141003375,0.737561547849131,0.0133098438211365,0.2892902229256197,0.4475647104064338,0.011719501361781,0.0109493430513123,0.0258725069857828,0.3527082043805349,0.3353992471143641,0.0477382879369879,1.0,0.5276914869950755,0.357246236233456,0.158943953885229,0.9500429856027394,0.0,0.5071941769977616,0.0120759325443149,0.0861669425935053,0.8533600032973341,0.0103605389184842,0.0202875439287657,0.1437410950390499,0.0345428495674741,0.0155848804347312,0.0347525939746969,0.4882402853934622,0.1413696274452121,CCCCOC(C1=NCCCN1)c1ccccc1,1,2.900197924,310.0000002751285
4952,0.5758729786565431,0.9378645718440092,0.0175142025772481,0.0157354447599033,0.4344653521838655,0.0223844605761725,0.1437062077971956,0.0234966303542498,0.3516178527683683,0.3859506633343273,0.0485664120816592,0.8922397120067762,0.7365873134548825,0.3593227422078707,0.1990865638262608,0.8235002187540584,0.0056513233957859,0.528139262480462,0.0400280167382051,0.0996113848614609,0.8535575827456625,0.0161929921688284,0.0463601042755474,0.0340782291316176,0.0217606316467063,0.0031415841091483,0.1749161537781264,0.4882728625678805,0.1481328127981271,CCOP(=S)(OCC)Sc1nc(C)cc(C)n1,1,3.695074854,59.00000004742354
4953,0.4422702821929725,0.7264690321139622,0.0104119242265286,0.2650826445614568,0.3902565025871142,0.0235816948864559,0.0660244555930019,0.0187196624934976,0.3490399053934189,0.4144922125536948,0.0190403006249754,1.0,0.5828220061871573,0.3589640898293098,0.1952504701227813,0.9584448575745158,0.0,0.4119547587949476,0.0094466694204486,0.0,0.856517746993587,0.0549857399228215,0.0179952633850169,0.1449258843152217,0.0349164124699611,0.0708315508235883,0.2040017824786586,0.4879543574293843,0.0,O=C(CCl)OCC1CC2C=CC1C2,1,3.08,166.90587712831743
4954,0.5818320480227339,0.7566565381885845,0.0341574457134939,0.3239754582162618,0.3875784789349067,0.0243615874488421,0.0109696448275828,0.0100163783928855,0.3468508420700089,0.4659488384354159,0.0103079165089854,1.0,0.7291038321368138,0.3571815235273493,0.2607911864350137,0.9498137658013582,0.0097736152339144,0.5245009594768313,0.030990822722293,0.0530777646239325,0.9953569491548044,0.0128886858791925,0.0360384595027401,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0349774848431047,0.4852275402298788,0.193530445702178,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],1,3.012420144,176.99999988509236
4955,0.4426010553315749,0.7101740421941657,0.0208238484530572,0.2797614113524107,0.4634219161756656,0.0471633897729119,0.0074091246098069,0.0244719548651831,0.3488670388826035,0.4040812931568242,0.131798962315304,1.0,0.5072010176358996,0.3608015696740019,0.1426995241168208,0.9673890851778778,0.0,0.4111183071008072,0.0188933388408972,0.0,0.8568648536422672,0.0126890169052664,0.0251241333566469,0.1589465927634324,0.024323623532864,0.0444287085449339,0.0348577904354601,0.4878635188854557,0.0,O=C(CCC(=O)OC1CCCCC1)OC1CCCCC1,3,1.4507905069999998,10000.99999111438
4956,0.5749593689244856,0.7631731105999238,0.0114887468081315,0.2979603364972955,0.5417189230621412,0.0,0.0660276827375242,0.0283242722041673,0.3544954869911666,0.3338248045185488,0.0578631915832049,1.0,0.5290925761921381,0.3566783217321116,0.2275570340049664,0.9472237603773692,0.0,0.5301255145381549,0.0104236633681147,0.2135779935227391,0.7152791853667122,0.0478107870498683,0.0268815521699268,0.4549382255559828,0.1418469448826697,0.0267696706174737,0.2040017898778016,0.5353769383720386,0.1316369255270577,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,2,2.619059922,1000.0000001702613
4957,0.5752489364268512,0.7098695985555943,0.0015360557414042,0.358224798590529,0.273497521298272,0.0112994889368166,0.0092667363088988,6.257541731269304e-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+]1ccccc1,1,2.5189154940000003,284.9999999290598
4958,0.441424682100882,0.5167210473898356,0.0452503018666244,0.3209845610174201,0.5175688638935134,0.119024191688796,0.0042146818981489,0.1306051662517066,0.3524254231372974,0.3117402442972309,9.134120781371808e-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,3,1.617472725,10001.0000112349
4959,0.5752698327789549,0.7723620249520078,0.0122528157722836,0.3190313975164251,0.4195354343945616,0.0,0.0123553519213504,0.0046793881286322,0.3545079287615469,0.3607257961399965,9.134120781371808e-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)ccc21,1,2.752486829,347.0000003772964
4960,0.4422985119670797,0.7079807361878627,0.0153724341336922,0.2838970562948658,0.4922082215694602,0.0353011962482369,0.0089586357582852,0.0256248614226001,0.3491376043751149,0.3910344269204575,0.1519575647313776,1.0,0.457219597258641,0.3591371986853602,0.1195295325537871,0.9592939946034046,0.0,0.4137259498732469,0.0139473069808372,0.0280895348853616,0.8565351688213323,0.0125062767852494,0.0186348992906595,0.065934527604705,0.0048356959214902,0.0052359735152472,0.0348414333983482,0.4879393525167137,0.0,CCCCCCCC/C=C/CCCCCCCC(=O)OCC1CO1,2,1.983,3520.462535784431
4961,0.5760841341632423,0.7288951305908756,0.0357924741186484,0.3424633216234334,0.4340162820569785,0.0471633897729119,0.0076149102088994,0.0360107812221534,0.3485111141430566,0.5000359064509986,0.0205244918101572,1.0,0.6900869719730754,0.3601396719667647,0.1999487856179058,0.9645848422823954,0.0117884279237596,0.3930140360586611,0.0324742730913596,0.0265388823119662,0.8567027420434992,0.0144410045370474,0.0443160510866695,0.0435032905421617,0.0541065839745919,0.0031415841091483,0.0348484091213757,0.487903033408292,0.2220794082420631,CCOC(=O)C(=O)Nc1cc(OC)nc(C)n1,2,2.174697473,1599.9999999906333
4962,0.4400440550249309,0.7427377372384562,0.00365407074566,0.3302548082452585,0.376227731859361,0.011719501361781,0.0123720162441061,0.0072497633910528,0.3527262651907458,0.3482413409572703,9.134120781371808e-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,COc1ccc2ccccc2c1,2,1.545897466,4501.0000023130115
4963,0.5741374819458331,0.7395125099571938,0.0049367564678635,0.2716589631049981,0.4031948450902792,0.011719501361781,0.0109517248027986,0.0315426080321279,0.3544257042698066,0.3078272246665313,0.0282301094585504,1.0,0.5163128600218585,0.3572436214280882,0.1622586726033041,0.9500268141567062,0.0,0.5020928378969669,0.0044790862233077,0.0550633054280542,0.8533592082480337,0.020597102299143,0.0137265596561725,0.1040811203389783,0.0345428495674741,0.0136043388509295,0.0347525803296535,0.4882403661030939,0.0938833501532631,C[C@H]1[C@H](c2ccccc2)OCCN1C,1,2.623644543,455.0000004703327
4964,0.4404177096213224,0.9364570337507834,0.0189710801876521,0.2673301530864294,0.541769304844692,0.047792594482617,0.0123547436935982,0.0314314902980649,0.3524351893705816,0.3761396417118156,0.0287893285198262,1.0,0.5065110710926193,0.3563322924003574,0.2187561371083872,0.9455380987466638,0.0055595223406923,0.3753967426260033,0.0172123345485892,0.0996395881963079,0.8541232407023327,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0210400472566308,0.0347800387635189,0.4881771699236127,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCO)cc1,2,2.90578509,500.00000035553495
4965,0.5750448805929944,0.9366237184471194,0.0818939408935252,0.2537017339603282,0.6508021666089759,0.1330009476102445,0.0128197160921785,0.0863583648072441,0.3471196869354964,0.4537379377882323,0.1263910577221661,1.0,0.5951880370059838,0.3557213245850265,0.204521909121269,0.9426153486338812,0.0824177114341971,0.4122062080527426,0.0743018264758175,0.2675237294122053,0.8568351867099757,0.0988427282403874,0.0883222411343766,0.4282220828878232,0.7478765708643312,0.0312100654142435,0.0348833678335098,0.4878904951456005,0.0688308285281707,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,2,2.593,2000.9987336235858
4966,0.5741376972806254,0.9390979174114856,0.0153486806943922,0.2647534299559238,0.5208163955161191,0.0353011962482369,0.0114716413408019,0.0442556875891272,0.3491455335200957,0.44045031961014,0.0560031246466569,1.0,0.5256097276443032,0.3569774522656163,0.1814305663431338,0.9487073305732724,0.0055595223406923,0.4157868792796259,0.0139257556437563,0.0861669425935053,0.8565863388187044,0.0214787666855541,0.0264616007391255,0.2381818465718906,0.0345428495674741,0.0280121872908369,0.0348417412464376,0.4879379022610616,0.0487380645627852,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,2,2.213061826,2249.9999990865454
4967,0.4428016029404558,0.9376385283744328,0.0220748629228607,0.0310054328025618,0.3817299574051684,0.0457856935472754,0.1357380087553404,0.018366848283712,0.3504899212363804,0.5277505391507177,0.0584224106444807,0.8283863909084491,0.5758704204240317,0.3619096757563487,0.1175405290102389,0.8697155687364112,0.007764696462892,0.5621092719251373,0.0235520195398789,0.0,0.8546027830579548,0.0,0.0317452375205938,,,0.0,0.1650834067261967,0.4881069042988232,0.0,CCCCOP(=O)(O)OCCCC,2,1.817503394,3199.9999992140397
4968,0.5752104160343603,0.9423360677640956,0.045487836259625,0.0312138330569888,0.5517075637064933,0.0679899123434873,0.1359439857688248,0.0442796434136854,0.3467568115415112,0.4498098482703406,0.0073150520623366,1.0,0.7247350016904025,0.357256285293127,0.2809741662360633,0.8449048562073153,0.021737402317164,0.3750885992273404,0.0544243099082271,0.0579415382563476,0.8567884537601376,0.0558488405052841,0.0713929795704219,0.246886634397836,0.156590172113268,0.0572186861676631,0.1745521122164848,0.4878739862840198,0.1209244230090551,COc1ccc(C(=O)OC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccsc32)cc1,0,4.19637518,29.99999996975761
4969,0.9965230311714148,0.936151904278868,0.0113541439854312,0.2272049389230675,0.428013959897197,0.032587057488373,0.2092539532293523,0.0101390340728975,0.353036643642713,0.5010594351183221,0.009205005846731,1.0,0.8128971106114149,0.3573617424492357,0.4529128634547715,0.9496931389110134,0.0119117249191058,0.5721389033510469,0.0103015391246565,0.0391341227807412,0.996616505958027,0.0540369905351968,0.0481099869187871,0.0406282829902864,0.1121733866326072,0.0130524573380165,0.5909140109591134,0.413188650823289,0.1601644067409327,FC(F)(F)c1nc2c(Br)cc(Br)c(Br)c2[nH]1,0,4.520002743,12.769000013129919
4970,0.5736093124760229,0.7490858193055064,0.0195292860112037,0.2980366705098279,0.4839683639442903,0.0244962839219488,0.0660274844161832,0.0111961671869409,0.3491350755915636,0.3930507667363095,0.0103079165089854,1.0,0.6035284952504244,0.3559045586729721,0.2726653019199052,0.943462121638389,0.0,0.5588002738019012,0.0177187909699897,0.0468537340731906,0.8556474743348352,0.0411643434514773,0.0244606691807702,0.2589611363137747,0.1305731024668049,0.0158164410299893,0.2040017869239554,0.4880122646466122,0.0576712916148499,Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O,3,1.697882038,6251.000000969456
4971,0.5741428619107272,0.7676880481714959,0.0132425424097864,0.3126237990061207,0.4601019853749473,0.0109284999221816,0.0128071905822504,0.0138029579361154,0.3490755760261643,0.4324286203654386,0.0103079165089854,1.0,0.5543853131158842,0.3556087799225355,0.2317462812174635,0.9419336847076408,0.0,0.3882292507436712,0.0120148704225857,0.0860024547050709,0.8559026928181791,0.0365673431398257,0.0197752164006524,0.2169379029206257,0.108417631455319,0.0137868333695127,0.0348164423240542,0.487968020335649,0.0685353045217325,CCN(C)c1cc(=O)c2c(ccc3ccccc32)o1,2,2.500546917,800.0000006284059
4972,0.5749824249612232,0.7556620629362257,0.0209426156495575,0.2957026553406591,0.4852351077283131,0.0244962839219488,0.0660679527758043,0.0303901024125417,0.3490906958691032,0.4258796912182374,0.0092811500413886,1.0,0.6871503202913599,0.3569973953354271,0.2927316593753938,0.948774543125359,0.0120451064714214,0.516084445785483,0.0190010955263016,0.1234549519443401,0.8556537506629192,0.0267467074888408,0.0374090367594143,0.2225136479124791,0.1603282347375736,0.0112819549522427,0.2040105797131757,0.4880109918775571,0.1187817910952435,CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,3,1.525291053,10000.000011183203
4973,0.4422701343664172,0.7109281329774112,0.0104119242265286,0.2851343288620932,0.421075448611924,0.0235816948864559,0.0111632397627123,0.0127756549743119,0.3491217735617981,0.3910575297175462,0.029998971518738,1.0,0.4883884173433666,0.3570792310126429,0.1759711088181602,0.9492275150027,0.0,0.4149134222424967,0.0094466694204486,0.0280895348853616,0.85651819920047,0.0063445084526332,0.0123890531983637,0.0973208763991128,0.0105601190229257,0.0069812980203296,0.0348392885711923,0.4879543110447117,0.0,CC(C)CC(=O)OC/C=C/c1ccccc1,3,1.64,5000.872451285939
4974,0.4403672182027032,0.938684058240882,0.0182703537283002,0.0254194882880554,0.4620311797009541,0.0509065519674674,0.6411535832678541,0.0433330759204663,0.3538139545146597,0.4041314757203861,0.0966981773186615,1.0,0.6121723106584305,0.3673770553495865,0.2006271926343361,0.4901495624949247,0.0424872005136696,0.4409424274212388,0.0165765701047035,0.0,0.8541538513530682,0.0,0.0687886661649397,,,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)O1,3,1.569067016,10001.000006834662
4975,0.5761652563285715,0.7693598480506447,0.0107088422177794,0.2922272718255518,0.5028515320903282,0.011719501361781,0.012458825407033,0.0169048054301649,0.3524409750789517,0.3743345244724912,0.0294397524574623,1.0,0.5272917723072206,0.3559216682028527,0.2284946767059433,0.9436526819756896,0.0,0.3750948553255193,0.0097160611339595,0.0743337573449488,0.8535883037937193,0.0695573206604232,0.0208105842491254,0.2968098617723775,0.1390618153400149,0.0283510004633302,0.034757202309097,0.488221112851806,0.1138787307451421,COc1ccc(-c2nc3c4ccccc4ccc3n2C(C)C)cc1,3,1.324,15005.206110428246
4976,0.4403878368785245,0.7402959737881026,0.0109622122369801,0.2699872965722483,0.4340151521720612,0.035158504085343,0.1358647156206567,0.0262213534512183,0.3491069348978918,0.3831944116867481,0.0103079165089854,1.0,0.5857569288241865,0.3570605735499737,0.2042503613802923,0.8452625044134009,0.0,0.3761474058647017,0.0214723155115748,0.0,0.853958086965671,0.0126890169052664,0.0247847591779409,0.126759075436381,0.0305022958324329,0.0052359735152472,0.174512157873003,0.4881693287305222,0.0,CCOC(=S)/C=C/c1ccc(OC)c(OC)c1,2,2.411,979.4392260225021
4977,0.140398033801077,0.7398348053257682,0.0,0.3018083407619503,0.3432561118085585,0.0,0.0112329549831848,6.257541731269304e-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)CCCC2,2,1.664885132,2860.0000024150404
4978,0.5771445001207123,0.7619060168642751,0.0253013717611195,0.2804708385930525,0.462819840651677,0.0118621935246749,0.007875311793331,0.0323815520733954,0.3418451922946188,0.4121717839361341,0.0565618769293382,1.0,0.6264152217191581,0.3599162692515114,0.2121642649043107,0.96398043202278,0.0,0.4831595728070063,0.0229557658806414,0.0550633054280542,0.8546175182151522,0.0809443283023551,0.0409438591443153,0.1573127131060223,0.0538432400152696,0.0629845017522073,0.0348050726856131,0.4880206751097687,0.3485270310741949,O=CN(c1ncnc2c1ncn2CC1CC1)C1CC1,2,2.711464718,500.00000019608746
4979,0.4407664518602143,0.9352000363109032,0.0153170094419921,0.2731653848023896,0.3223832104147361,0.0360730931208359,0.0055966131437296,0.0306027962478323,0.3526261507665249,0.3235787016768674,0.0380708090083559,1.0,0.5372881108321136,0.3622017839650766,0.1227423945211071,0.9740197889243464,0.0057442031551818,0.513274906948485,0.0138970205276485,0.0,0.8545231580523546,0.0280060152582044,0.0187938815101424,0.0258174941318504,,0.0200455430302252,0.0347876810089885,0.4881663472920473,0.0,CC1(C)OCC(CO)O1,3,1.275998704,6999.999997148547
4980,0.4399216951811007,0.7164137461360603,0.00365407074566,0.2273630214816465,0.4144648002069206,0.011719501361781,0.2091794135650411,6.257541731269304e-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)c1,2,2.053567257,2326.000001399978
4981,0.5815843031017558,0.7610991809509418,0.0464498505512777,0.2668335842000973,0.5381769725093904,0.071063684859114,0.0112012590371953,0.0495970892244164,0.3471805484158804,0.4316413826361282,0.0586969588307505,1.0,0.6200846746618404,0.3571115293641069,0.1954343244361797,0.9494241147100028,0.0284849570395395,0.4117258484298313,0.0421436396616439,0.1599812007218193,0.9952022835147524,0.0233419171272157,0.0557730378417367,0.1942295793422095,0.2444988989670204,0.0101017490821426,0.0349668610595741,0.485283126478804,0.0839528158002446,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.184205977,2737.999999482889
4982,0.442271981950548,0.7089577798796751,0.0104119242265286,0.2839655552181939,0.4821758381043083,0.0235816948864559,0.0076007225047715,0.0122672651412479,0.3490867030459705,0.3898690775780126,0.1826072906348929,1.0,0.4240821801521621,0.3607148286395597,0.1007943731798008,0.967009958442504,0.0,0.4110544742689997,0.0094466694204486,0.0280895348853616,0.8565472741255182,0.0,0.0122085531474745,0.0800149847678276,0.0054472599535678,0.0,0.0348393362390812,0.4879542207692867,0.0,CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C,2,2.074479046,2751.0000029594516
4983,0.44260150068875,0.7087223625279523,0.0208238484530572,0.3009039266955159,0.4908378257644864,0.0471633897729119,0.0086217721299636,0.0254887345313112,0.3488618910454466,0.4335593905630841,0.1342182483131277,1.0,0.4796836786201938,0.3593532968106994,0.1236183824113025,0.9601410770338192,0.0118500928581839,0.4131507815513721,0.0188933388408972,0.053162224019951,0.8568351773077185,0.0,0.0248864107358625,0.0832847779961059,0.0048356959214902,0.0,0.0348578108556268,0.487863522712546,0.0,CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC,3,1.379833874,14199.999989534279
4984,0.573247484451439,0.94098361470281,0.0238167818048654,0.0309093368055847,0.3729213191785103,0.0208265225705754,0.1359829986566516,0.0148958639436175,0.3457623335513076,0.3883009182013375,0.0073150520623366,1.0,0.7947009769636887,0.3574413173988585,0.2582532939122152,0.8447499759281437,0.0097643157379881,0.5185878843699591,0.024618810725382,0.0273674705566632,0.8550184316787077,0.0149541498338411,0.0299124037640006,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017854807002,0.4879909871768492,0.0912863958575219,CS(=O)(=O)c1ccc(N)c(Cl)c1,3,1.335438896,9500.000005703965
4985,0.4422986141649323,0.7268792828802723,0.0184207921772006,0.285473407546965,0.2764992474443263,0.0362157852837298,0.0058355207156931,0.0241081754330358,0.3491357894269348,0.4297175473085611,0.0185727532186544,1.0,0.5947473808084303,0.3619909032344621,0.1764063081929579,0.9729556844485168,0.0119837555257806,0.4132963967400939,0.0167130619062157,0.0280895348853616,0.8565194405324302,0.0103605389184842,0.0180157122952358,0.0307023477131375,0.0145070877644708,0.0109716951248483,0.0348411807637348,0.4879406674757911,0.0,O=C1OCCC1O,2,1.5694883590000002,2751.000002340411
4986,0.5740792078893697,0.9379894885578794,0.0219956847918604,0.2565983612504245,0.5205763683041412,0.0235816948864559,0.0126029460572283,0.0441928857913205,0.3473257578912714,0.3572117130564541,0.0474637397507181,1.0,0.5279591666684028,0.3558360226533069,0.1764918894983311,0.943146851136412,0.0053748415262029,0.4960594579582015,0.0199565381368868,0.0572634389105794,0.8556569799895644,0.02720462478391,0.0254139077936358,0.2623972067505952,0.0531290427330158,0.0212165161981425,0.0348069297497392,0.4880098391568347,0.0910038699286915,CC(C)=CCC(CCN1CCOCC1)(C(N)=O)c1cccc2ccccc12,1,3.316106637,177.00000018973347
4987,0.6024065132770418,0.7459730373903463,0.0451434113897741,0.2900093949498837,0.4534441527247934,0.0359051807737709,0.0106949687918359,0.0300891450097819,0.3468507077943461,0.4523604278853471,0.0192231771562905,1.0,0.7103135203946972,0.3574274426486957,0.2271578901551323,0.9510177791107932,0.0224875988884917,0.5250101366550571,0.040958316122196,0.0573707352497811,0.9952015027097116,0.0094099417609976,0.0491648642038394,0.0716228082723558,0.057990000852459,0.0060459814369954,0.0349611448550114,0.4852861235138778,0.2611545851764561,CNC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(C)=O,2,1.87793216,3499.999999118998
4988,0.4422704353294699,0.7069587368864015,0.0104119242265286,0.3202541489172326,0.3318543912398896,0.0235816948864559,0.0088271035441067,0.0127756549743119,0.3473369161609428,0.3914731892605053,0.0394734512273189,1.0,0.499055807033069,0.3591705996720771,0.1308306214778949,0.9594537934742864,0.0,0.4103316681984739,0.0094466694204486,0.0302896683678868,0.8565170315816049,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392759698851,0.4879543779336458,0.0,CCC=CCCOC(C)=O,2,1.5507249369999998,4000.999997708206
4989,0.574612413123418,0.7266696626764749,0.0128031037827352,0.2795762043704551,0.3981540603073145,0.0118621935246749,0.0072293679283539,0.031468963161121,0.3490549722832346,0.3862011113200265,0.0753279598151849,1.0,0.519101302688643,0.3607954100112917,0.1134247757758551,0.9674409857557053,0.0,0.5107476397900349,0.0116161706865896,0.0880952918483943,0.8556552552813593,0.0,0.0190201869668218,0.0621211573391184,0.0072535438822354,0.0,0.0348052166261474,0.4880204880331934,0.178000306688257,CN(C)C(=O)NC1CCCCCCC1,2,2.121253355,1500.0000016544511
4990,0.5747600536506698,0.7629589697269602,0.0179457233911993,0.2774792157479137,0.4683657592275412,0.0235816948864559,0.0103298826142723,0.0491058313010242,0.3491562630026949,0.3432839824804025,0.0489479309358998,1.0,0.5506561545251871,0.357943924140514,0.1575601508777751,0.9533932712494916,0.0,0.4960718994744328,0.0162820351645983,0.1859424122701616,0.8556555056335596,0.05843181304341,0.02675954837466,0.1708182825898732,0.1206974001869901,0.0376102127580125,0.0348067929858112,0.4880103405962281,0.132988438064682,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,1,3.024866105,261.0000000936521
4991,0.5957512866006953,0.7617286153871874,0.0170510105108968,0.1126456273227939,0.495532933997122,0.0,0.1358737321875776,0.0207616073826925,0.3526530018484495,0.359698150995677,0.039656327758634,1.0,0.6494474701613395,0.3571806412245119,0.2703413961425507,0.8450228486804156,0.0,0.5158739320212182,0.0256137641206156,0.0919866325721348,0.7354560047819534,0.0668189307517584,0.04077006703158,0.2142761324310205,0.1544528107424154,0.0486139343759744,0.2040017895376162,0.5276570872381322,0.22889963307832,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,2,1.989927119,3509.0000010741956
4992,0.5815751123048141,0.7326007604542437,0.0238365763376155,0.3428666371640217,0.3726149874709692,0.024042987249096,0.0109611854225747,0.0108856727055267,0.3468508420700096,0.4248747556701664,0.0103079165089854,1.0,0.6625478171066528,0.3572133201681818,0.2504344434186505,0.9498890599648236,0.0048868076169572,0.5244125361540282,0.0216267667606544,0.0774165134533735,0.9952009502486704,0.0084593446035109,0.0237065901041138,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0349597691866367,0.4852873712490416,0.1049394464210705,CC(=O)c1cccc([N+](=O)[O-])c1,2,1.7059899580000002,3249.999997174576
4993,0.4434926585483061,0.9602402899502298,0.0350402818741463,0.0313514423579597,0.4384540716245204,0.0558148956936112,0.1359165457371131,0.0296653927846306,0.3456643728622525,0.4471952138600071,0.0267870399454965,1.0,0.6566773582712002,0.3569773848899068,0.2606338539507836,0.8462226996058483,0.0326088793126648,0.526708136863861,0.0348018174960938,0.0767670325442437,0.8559417603818593,0.0254306448924141,0.0356054374901035,0.1159587834515486,0.0575264994862477,0.0108555302191514,0.174551690995669,0.4878884620079462,0.0,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,2,1.751395609,4506.999997616656
4994,0.5743210904271676,0.7024466308562987,0.0012826857222035,0.432167626146678,0.1611874666934929,0.0,0.0003263534015296,0.026388979390644,0.3513009997544082,0.1664669353517141,9.134120781371808e-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,2,1.985634443,611.000000433537
4995,0.6057677551837701,0.7299560718719815,0.021481026940359,0.3485606529150593,0.4118268675358022,0.0235816948864559,0.0109158352172366,0.0325962518976691,0.3490250379110882,0.419003218878146,9.134120781371808e-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)cc1,1,3.6,52.05457608610247
4996,0.5740631065913011,0.9378665556639384,0.0221065341752607,0.0157046917994088,0.4906992855320223,0.0461088476255224,0.1437063700214729,0.0416927515352934,0.3489242325067526,0.3997476065754611,0.0284541076619934,0.877719394597678,0.7802158046285828,0.3570662153158416,0.2487274882927216,0.8235001291076315,0.0109853521286001,0.530558096364984,0.0441946085738402,0.0,0.855896488584886,0.0542307198716745,0.0580783573620809,0.1352762783694965,0.0823457121221682,0.0215504554975786,0.2040017929402123,0.4879716171930643,0.0606066977327558,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,0,4.481391908,13.000000007075066
4997,0.3457958292858401,0.7246571492015503,0.0,0.0945665306040362,0.3502531781879477,0.0,0.139072427717956,0.0155273405588889,0.352423959594647,0.3207177428842432,0.0433419268495189,1.0,0.6693524448457749,0.3619173584350806,0.2418872078592096,0.8350341485629768,0.0048004116184471,0.6989306809093677,0.0181749609382015,0.0251673370741379,0.4418999408144663,0.0,0.0299864722559749,0.0176257088636544,0.0145070877644708,0.0,0.2040224905284214,0.7932783220351292,0.0,CCCCSSC(Cl)C(Cl)Cl,1,2.7052597260000004,499.9999997084159
4998,0.4423352009905166,0.9381474372433732,0.0171697777073972,0.2416354404388595,0.5365670213484683,0.0354438884111308,0.0110925172278999,0.0181134609416756,0.3488796073025694,0.4188929537011905,0.1053272617810641,1.0,0.477895763597145,0.3572673721380399,0.1820793219342155,0.9501184640192144,0.0,0.4168648074269286,0.0155780248199565,0.0798683376910345,0.8566119332978397,0.0889285183350553,0.0185993361713243,0.3512551642108386,0.1071826843012716,0.0833172668906776,0.0348439744120617,0.4879130557518187,0.0,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12,1,3.049814767,350.00000033424146
4999,0.9956566123091884,0.7621965632345415,0.029470100358281,0.293200633280389,0.4236829665052096,0.0461635487443613,0.066068926578371,0.0250010722758445,0.3490045660068523,0.457610969292769,9.134120781371808e-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,3,1.633898025,6250.999997626334
5000,0.5740617712724798,0.93785787335032,0.0221065341752607,0.01572372848,0.4118678120976242,0.0461088476255224,0.1437061154318416,0.0372739135152999,0.3489039719427138,0.3787349981190484,0.0190403006249754,0.8910132702759934,0.8040587536839615,0.3619772360606222,0.2230505287015723,0.8235012186161806,0.0056513233957859,0.5261808217647076,0.0441946085738402,0.1183863441016256,0.855887905246572,0.0246523367723394,0.0509511927496282,0.0487920064683835,0.0072535438822354,0.0185381436603014,0.1749161514628099,0.4879716182698976,0.090794581219602,COP(=S)(OC)SCN1C(=O)CCC1=O,0,4.58511251,6.999999996213701
5001,0.4426077382803377,0.935201914463846,0.0208238484530572,0.2602489188968751,0.6030673796315201,0.0471633897729119,0.0093560512958374,0.0254887345313112,0.3488704733455968,0.394486667494147,0.3062430742527653,1.0,0.43374047602953,0.3591371986836408,0.1129907857044932,0.9592939945746712,0.0,0.4107318191467898,0.0188933388408972,0.0798683376910345,0.8568365232839826,0.0,0.0248202636031254,0.0977119323034092,0.0024178479607451,0.0,0.0348580183408697,0.4878635337449282,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC,2,2.350422991,2825.0000008471266
5002,0.5769890131900091,0.7521769170331002,0.0199924780775549,0.1188466258843033,0.5154987547665175,0.0126340903972739,0.1356458252794637,0.0428123266930451,0.3253616676630194,0.3522207295345935,0.051969134344862,1.0,0.5891788417217579,0.3572154088697555,0.2185905303465936,0.8492502846032316,0.0,0.494074768022703,0.0272265225121675,0.1287282604023039,0.7231119015413816,0.0479279837951044,0.0336015215909841,0.2916313408492874,0.0603941557784605,0.0327824671368452,0.1745017021002999,0.4883120196508016,0.1504305577886068,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,1,2.966292662,395.0000000921442
5003,0.5740571106535535,0.7569779886214236,0.0116946099487321,0.2859491323276035,0.4544438730587422,0.0235816948864559,0.0660245835125642,0.0254609426544557,0.34901054271131,0.3657471863507456,0.0409576424125007,1.0,0.5792850205469687,0.3569950129177547,0.1700699532870398,0.9488613799281176,0.0,0.5114587193255058,0.0106104416228156,0.0,0.8556632551817424,0.0154168328399009,0.0254242208504372,0.1299513547854618,0.0513482606910341,0.0052359735152472,0.2040017847897871,0.488010128801741,0.072738908625131,Cc1cccc(C)c1N(COCC(C)C)C(=O)CCl,2,2.203812503,1775.0000018149105
5004,0.5743336502767866,0.7525992570018195,0.0287020724875789,0.3101490374814599,0.5420286166171489,0.058740198971799,0.0109323537969699,0.0724957298734991,0.3491025466338121,0.4644463746170551,0.0095658209163945,1.0,0.5981858169854103,0.357413282133489,0.1793916855920466,0.9507865225155768,0.006048062309157,0.3767521271902959,0.0260411989727195,0.2211172952997501,0.8565866006222753,0.0284042631115519,0.0530793462304644,0.1654245509132037,0.0550477306980471,0.0223985506846682,0.034847242976165,0.4879205952716748,0.1311701715017841,COc1cc(NC(=O)OCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC,2,2.678737848,900.0000003268046
5005,0.4422529838416023,0.7109410799979425,0.0147667214315406,0.3579633789380032,0.3554031574933864,0.0244962839219488,0.0111538901602161,0.0112589689847476,0.3473626400544834,0.4169646056816321,9.134120781371808e-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/c1ccccc1,2,1.773,2498.813827946213
5006,0.5734048104306735,0.7518559107995889,0.0206021496862566,0.2945158465674692,0.3404179848404487,0.0,0.0660688531581832,6.257541731269304e-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)c1,2,2.402958642,700.0000002174395
5007,0.575522073237795,0.747284272930245,0.0876145608582909,0.2522471781967889,0.5115205214097424,0.1111057386318805,0.0072945579303302,0.1047352355787649,0.347220190090218,0.4599133365582913,0.1099429241165254,1.0,0.6617737714586562,0.3607228789937793,0.1572545323391679,0.9667612913988748,0.0723658404672386,0.5171954699322228,0.079492106822794,0.0,0.855697462514955,0.0352573939755675,0.0723555728556063,0.048214594939531,0.2623530217901334,0.0150426066029903,0.0348604119063904,0.4879044324983215,0.1328686312449823,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,3,1.236635725,21999.9999801157
5008,0.441472489121455,0.7420143317378066,0.0793879530473683,0.2581720967368529,0.4881126110813151,0.1371458162990273,0.0067273749519722,0.1222797395837518,0.3524254190977836,0.3838914977947587,0.0814282801144225,1.0,0.5799911525000705,0.3613546234872625,0.1405974807186654,0.9697749860154538,0.0743867502427418,0.522032377207764,0.0720281604137856,0.0,0.8541044960971407,0.0176028829360802,0.0655883214381619,0.0930054655293902,0.1861136730584806,0.0057002059640366,0.0348396068185134,0.4881228463573084,0.0,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,3,1.097620727,27499.99997186876
5009,0.5741370253052185,0.7374279965945995,0.0049367564678635,0.2804993589673316,0.4764962010627718,0.011719501361781,0.0113803213570334,0.0315426080321279,0.3548429159899803,0.3200897098968707,0.0370541652294952,1.0,0.4911990042104545,0.35703856253023,0.1853956798519361,0.949017909291898,0.0,0.5053275716186325,0.0044790862233077,0.0572634389105794,0.8534787809335226,0.0228668157037336,0.0139262585620858,0.2390298640212438,0.0479013483916122,0.0280121872908369,0.0347526234506133,0.4882403179891844,0.0627576618966409,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,2,2.605467127,698.0000002214375
5010,0.996523135860332,0.9361515611411112,0.0207723826679071,0.2758481258837348,0.4279112824602865,0.032587057488373,0.0660272748287292,0.0101390340728975,0.3253571597759785,0.5010402081873837,0.009205005846731,1.0,0.7776556733672293,0.3571442620349938,0.3693898951880057,0.9496491374180344,0.0119117249191058,0.5134937047379486,0.018846644277222,0.0,0.9966167660733024,0.0486109369190153,0.0422104978192029,0.091395525355323,0.071686106072974,0.0141305353580117,0.2040017850437254,0.4131885854937793,0.2284908371303395,N#Cc1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1,0,5.010001206,2.399999998706041
5011,0.4422710502546541,0.7284167399634958,0.0104119242265286,0.2187778470258103,0.4773406878171368,0.0235816948864559,0.4200408281573453,0.0127756549743119,0.3491172963263861,0.3898346061973826,0.1050527135947942,1.0,0.5020154261049309,0.3572034159445332,0.1646357242793935,0.8653134126369842,0.0,0.409840207275386,0.0094466694204486,0.0437082150698597,0.8565185694204573,0.0115556796277628,0.0179967923941238,0.1579844882629872,0.0177216288818065,0.0060459814369954,0.9999563739900794,0.4879542342791076,0.0,CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1,2,2.297231973,2099.999997594037
5012,0.5769654448720278,0.5012734680289649,0.0174271066331479,0.3465067132082862,0.1572283478293697,0.0126340903972739,0.0039019175995277,0.0119034857091006,0.3252070566024866,0.3517258343462457,9.134120781371808e-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,0,3.677089627,12.000000013464922
5013,0.5742295563860689,0.7534099580900142,0.0012826857222035,0.1188464354635281,0.4775380628692035,0.0,0.1356458031222447,0.0258805895575799,0.3529452430978972,0.3308115782621191,0.0240132426254404,1.0,0.5596781835603963,0.356630785572557,0.2414652872328082,0.8492480234869698,0.0,0.5311749161891319,0.0102512526714678,0.093437622165546,0.711773938226408,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0196123378044178,0.2040017886397898,0.5355400039770971,0.0593359735620072,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,1,3.198,200.21979182501428
5014,0.5736097548678398,0.7623869918970825,0.0195292860112037,0.2923172696869907,0.5266473083076055,0.0244962839219488,0.0660697791492401,0.0111961671869409,0.3490871188890006,0.3812835776670755,0.1626416874388703,1.0,0.5374050677702518,0.3572047302884482,0.1519262762450803,0.9495433356451412,0.0,0.5519845084394968,0.0177187909699897,0.0500623355591832,0.8556427315946203,0.0176028829360802,0.0301889037492539,0.1590076430095683,0.1035216651109652,0.0039269801364354,0.2040105850882179,0.4880121965036218,0.0435183989682015,CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O,3,1.851909565,6250.99999556371
5015,0.442930929849942,0.710289079263934,0.0171697777073972,0.3160801552613358,0.3512568996112948,0.0354438884111308,0.0060905890665555,0.012131138249959,0.3489071412869302,0.4064037403928193,0.0584224106444807,1.0,0.5305693726656868,0.3618522250626953,0.1372206048099055,0.9723272285770148,0.0118500928581839,0.4762311860589538,0.0155780248199565,0.0561790697707233,0.8573305527845237,0.0,0.0180332881455865,0.0466574788514509,0.0072535438822354,0.0,0.0348666713954609,0.4879425184552307,0.0,CCCC(=O)OC(=O)CCC,3,1.255209368,8790.0000068196
5016,0.9958090180010376,0.9599849007923412,0.0368415843544013,0.2341220120168214,0.5546287572728705,0.0941562755597084,0.0108324938226304,0.0645802474695182,0.3488601721112333,0.3812961843748086,0.1216707577981055,1.0,0.5933521528380961,0.3575751017309654,0.1866734623075566,0.951581383551049,0.0757101557965696,0.5173049158152228,0.0334261238124315,0.0732679372434588,0.9952905146507252,0.1541832013503885,0.0487638832856246,0.224065905022148,0.118416854051197,0.0846477019788643,0.0608378272052737,0.413207907373803,0.0,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,2,2.053552834,3999.999996078385
5017,0.5735984504735876,0.7282935649989302,0.004762564579663,0.290938448221318,0.3564702122510518,0.0,0.0109465798981996,0.006678571760182,0.3526738895176669,0.2892153204044274,0.0294397524574623,1.0,0.4554610625132194,0.3572400909368354,0.1494813004084573,0.9500227396924836,0.0,0.6041136540719356,0.0043210430847147,0.0264315859727644,0.5763298160239729,0.0051802694592421,0.0063941803576168,0.0716843065406138,0.0145070877644708,0.0069812980203296,0.0174592292521121,0.5356920142924316,0.1094168837885027,CCNC(C)c1ccccc1,1,2.617574009,360.00000032452596
5018,0.440516455628396,0.9378564568539156,0.00730814149132,0.0157234296036841,0.3671619734446011,0.0223844605761725,0.1437065544011525,0.0318833723143558,0.3513586776932793,0.3735895876056033,0.0103079165089854,0.9092213652595929,0.6857541524419879,0.3637785261188826,0.1801643281506763,0.8234999513257163,0.0056513233957859,0.5259378580927554,0.0398556060415581,0.1125419484791782,0.8535435525187904,0.0,0.0382861563143955,,,0.0,0.1749165772761308,0.4882538120080848,0.0,CCSCCSP(=S)(OC)OC,1,3.483083414,80.99999994237585
5019,0.5815865730087235,0.7482960648126085,0.0346127199667451,0.2808995554979102,0.466388619411645,0.0248148841216949,0.0111790629779225,0.0290327984186909,0.3473007822556777,0.4320694948044161,0.0670530004167799,1.0,0.6140660548947983,0.3570298518574665,0.1669540604267858,0.9490602644481876,0.0048868076169572,0.5245031175674455,0.031403890016343,0.132914707112154,0.9952011869503318,0.0258693373582543,0.0373537130678587,0.1787490739524381,0.0705467826163804,0.0123884463506175,0.0349594200086311,0.4852872696408189,0.1897930701878483,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0,3.969011874,30.000000006265363
5020,0.4432620925036927,0.7524894483606568,0.0244779191987173,0.2944845189582571,0.5496403253557804,0.0588828911346929,0.066069850548796,0.0256768201472067,0.348879228188121,0.5463488472962844,0.1531672077302894,1.0,0.5506750514553385,0.3572513600489628,0.162536247168997,0.9497421409422652,0.0120347736726733,0.4141573282993096,0.0222086528618379,0.0,0.8575947818850557,0.0160413042753415,0.0432669376169424,0.1612415387991305,0.0911474096230867,0.0045344860777466,0.2040105885245676,0.4878115506331313,0.0,CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl,3,1.906056014,6250.999997158808
5021,0.5882356695462152,0.9365633113998424,0.0160810784061442,0.2572708774569373,0.5100776244569826,0.0237243870493498,0.0109493809467833,0.0120055346543455,0.3489249381299218,0.4013154758778312,0.0394734512273189,1.0,0.553179624021528,0.3574504482457595,0.2140433553490395,0.9510910306578718,0.0058740282821991,0.5283589365814396,0.0145902552037499,0.0,0.8558382750795989,0.0950259582816342,0.0270892361106391,0.2465282235878649,0.0874066037793479,0.1156484945055255,0.0348149801664837,0.4879708987326792,0.1138292785048962,CC1(C)CC1CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.621200957,799.9999998100449
5022,0.4394267746792868,0.9352034302047252,0.008008867950672,0.266275945308925,0.4667111694130982,0.0126340903972739,0.0088853057884925,0.0108867060429725,0.3418057141537337,0.2675343615748375,0.1447093718005693,1.0,0.3990050353235254,0.3592211721526356,0.0979794389094112,0.9596494125334302,0.0055595223406923,0.6623563231011333,0.0072663924857671,0.0,0.7121629480349718,0.0,0.0056555768819374,0.1081430231460422,0.0086357123918685,0.0,0.0347353928851602,0.4883121863080278,0.0,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,3,1.525138548,8849.999999669259
5023,0.5771366492516308,0.7427807807638465,0.0318612799144876,0.341353801365035,0.3441204107962053,0.0,0.0076935768290595,0.0202154927284824,0.3548211336916068,0.399003759616607,9.134120781371808e-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]cnc2n1,2,2.271613479,723.0000007834605
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5030,0.574052692585594,0.9352131194905398,0.0153486806943922,0.1195062313071552,0.5253244995940736,0.0353011962482369,0.1355940939648846,0.0233606237428866,0.3490630310159091,0.4740043690623865,0.04548751908293,1.0,0.7585005856068134,0.3572206600095333,0.321101514103538,0.8506975013276162,0.006048062309157,0.3877956271458181,0.0230132361128571,0.0832601366526176,0.8566558284666766,0.070052759578479,0.0622318627214632,0.1007658727235396,0.1871875668132711,0.032806224833481,0.2040370214137643,0.4879386228363329,0.0471844469564795,CN(Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.302457345,24.99999999817991
5031,0.4399163268234691,0.7121748984949557,0.00365407074566,0.2807947346030395,0.3754642217277689,0.011719501361781,0.0109639790525415,0.0067413735579888,0.3548198523039864,0.3303674113893648,0.0292568759261472,1.0,0.4624442244690809,0.3572192232386826,0.1752001685115423,0.9498800622166476,0.0,0.3801021855296955,0.0033153140209407,0.0,0.853598803525928,0.0228668157037336,0.0066641437371441,0.1165233866669116,0.011514283189158,0.0151149535924887,0.0347526173454604,0.4882403947840631,0.0,Cc1ccc(OCC2CC2)cc1,3,1.409419444,6319.999998946078
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5033,0.5761780416169822,0.7407902345981464,0.0110691027138304,0.3361278801428615,0.4804820048135737,0.0,0.0114647180854453,0.0249552681890158,0.3544765181948857,0.3275235825246186,0.0409576424125007,1.0,0.4990186422076941,0.3569963095126683,0.1896033415350422,0.9488626194200268,0.0,0.502532544706638,0.010042923079686,0.0308318529378149,0.7161350828227363,0.0323859843376568,0.0204735613534548,0.1640728128924772,0.0474946208760884,0.0104719470304945,0.0176967841366859,0.5352478188368469,0.1751712618396232,Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,1,2.865,400.38779643910254
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5039,0.4422710777706391,0.7110674390876572,0.0104119242265286,0.3142835645474523,0.3938450827175018,0.0235816948864559,0.0098126992785275,0.0127756549743119,0.3472865343091418,0.3920499286915568,0.0599066018296624,1.0,0.4758212299714663,0.3583755139420618,0.1341610678718666,0.9555646433746128,0.0,0.4145256768037376,0.0094466694204486,0.0302896683678868,0.8565175924225356,0.0,0.0120498148273666,0.0721086000346143,0.0086357123918685,0.0,0.0348392958529562,0.4879543199309281,0.0,CC(=O)OC/C=C(\C)CCC=C(C)C,3,1.491494465,6330.000000009766
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5046,0.5752157097468651,0.761289254457806,0.0358637344365486,0.1140208341425811,0.5286983259228097,0.0595201599081154,0.135880524000042,0.0455106214618501,0.3472420705217194,0.4591998341263271,0.0360680536554318,1.0,0.707864515130518,0.3586771382351612,0.2588518800663957,0.8450309434518214,0.0119220905913562,0.529682322252885,0.0517699035577665,0.123962414464952,0.8560079586426003,0.0977294203112142,0.0584888185450218,0.2149893818593192,0.1365478054889552,0.1021629057102176,0.1745175805271715,0.4879009055615126,0.1455375354525202,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12,2,2.221679168,2499.999999689871
5047,0.4394226003209618,0.9397199493984087,0.008008867950672,0.2395479325579598,0.4779355387684227,0.0126340903972739,0.010386952373489,0.0119034857091006,0.3524414774938604,0.2698819513976742,0.1072790003725668,1.0,0.4149234383321597,0.3579972714592457,0.1241758292505176,0.9537180552382796,0.0,0.6055346519247935,0.0072663924857671,0.0289035036829259,0.7110171589292228,0.0438981466768487,0.0057324374153349,0.2020527111243237,0.0562755487149115,0.0306480963222212,0.0347353315999234,0.4883121875173164,0.0,CC(C)C1C=C2CCC3C(C)(CO)CCCC3(C)C2CC1,3,0.618034642,69999.99993507123
5048,0.5745034365145212,0.7756213491471091,0.0768978008274114,0.2177413786367702,0.5987436155598205,0.0964413419425974,0.4202206265396893,0.0804380424067232,0.3468476535673132,0.4366272018044024,0.0103079165089854,1.0,0.7952134755496935,0.3570600752586535,0.335212588176641,0.8650031109594588,0.0358748033260231,0.5091410371881048,0.0697688619098076,0.1518224540678026,0.8565417436462708,0.0312376332995838,0.1146116576365642,0.1081638119360933,0.4784316600904785,0.0068017291166199,0.9999999888703102,0.48788593135321,0.1443010583493267,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,3,2.103378152,10000.999991632503
5049,0.5777836277477706,0.7394959446241917,0.0257091391357706,0.1184306261870808,0.4019438846188632,0.0111906166149052,0.1356453752693324,0.010313598489381,0.3548293623964045,0.3978110445756918,0.0158038869754486,1.0,0.7154640502864403,0.3574440577456484,0.2555519675474589,0.8493236129152927,0.0,0.4709055871732424,0.0324132109696305,0.0462974844175864,0.8567432518816809,0.0188507852378826,0.032556848344894,0.0891023231251123,0.0190096627068851,0.0096735702991928,0.1745016954621273,0.4869016088981465,0.258015316499567,Nc1ccccc1SCc1ncon1,1,3.416690801,79.39999991827679
5050,0.5747234064180253,0.7427807807638465,0.0103050337496783,0.2980390586369026,0.3441204107962053,0.0109284999221816,0.0660271887845286,0.0051008047451051,0.3548211336916068,0.3997809172606816,9.134120781371808e-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,Clc1ccc2ncoc2c1,2,2.2879595630000003,791.2999991342012
5051,0.4426282315573679,0.7084321199775335,0.0208238484530572,0.3357396346877255,0.3507257696807005,0.0471633897729119,0.0082342110083171,0.0254887345313112,0.3417101877510152,0.4581654026024578,0.0103079165089854,1.0,0.5820728084764532,0.3596653643152599,0.1771950154774189,0.961740499210368,0.0118500928581839,0.4130551822870616,0.0188933388408972,0.0265811120099755,0.856851012031015,0.0,0.0243425402337292,0.0373124423275891,0.0048356959214902,0.0,0.034858358802935,0.4878617763166706,0.0,C=CC(=O)OCC(=O)OCC,1,2.866638975,214.9999997696055
5052,0.4416101573563868,0.7152144306580168,0.0119598566875828,0.353819465555755,0.3392141055306537,0.0227906934468565,0.0099204186820677,0.0064171610508044,0.3418127476661838,0.3575675318881447,0.0103079165089854,1.0,0.5424957256426494,0.3582367916910223,0.2218255417096594,0.9548156340116628,0.0,0.3704061752566389,0.0108510982202187,0.0,0.8552343990899908,0.0051802694592421,0.0122764661021217,0.0683662632514844,0.0072535438822354,0.0049365231716593,0.0348159590781674,0.4879680780004045,0.0,CC(C=O)=Cc1ccco1,2,1.98788961,1399.9999999927315
5053,0.4423384910697183,0.7695626503086846,0.0171697777073972,0.2990600944886674,0.5552108621041885,0.0354438884111308,0.0123615354887186,0.0119430526340635,0.3488884655422518,0.4031385780559327,0.1357024394983094,1.0,0.4678892757039301,0.3564512298868401,0.176456056762833,0.94614223255591,0.0,0.4454577710351045,0.0155780248199565,0.0767670325442437,0.8566721684413682,0.0682184482258368,0.0187195302694511,0.3434493305844106,0.2569663580932579,0.0273888809140397,0.0348440414916983,0.4879130846498504,0.0,CCCCCCCCCCCC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21,3,1.672225258,9500.00000510075
5054,0.5958873344447679,0.75067181472868,0.0492012906035352,0.3206086178197202,0.4017330862919831,0.0366770776463699,0.008405760632939,0.0327388125290243,0.34684896606979,0.5147253082352794,0.0097486974477096,1.0,0.7545270865128632,0.3594492776724366,0.2167012894241245,0.9610278117604532,0.0165249158870058,0.4249259627810025,0.0446400028735115,0.0,0.9952011921146772,0.0334924993179348,0.0491890416733151,0.0411011622634505,0.0345428495674741,0.01072603907279,0.0349606674417017,0.4852861651085992,0.3553567065507538,NC(=O)c1cn(CCO)nc1[N+](=O)[O-],2,1.739071409,3650.0000023366406
5055,0.5753633284148909,0.938355523530385,0.0821631465389259,0.020192089805521,0.7359278793736385,0.2118107690333462,0.1429132213412853,0.1499260624051052,0.351626484203474,0.4845079938711425,0.137450580249909,0.8643852259630933,0.6365621549519714,0.3568684527546011,0.2183242508155286,0.827096273316252,0.0246179890843873,0.4186010373956194,0.0895960920242092,0.0730162464883231,0.855885551669247,0.2560083743373259,0.1573495591352468,0.0,0.0,0.1116000948405829,0.1748346413185536,0.4881036446053085,0.0929664097825716,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)OCO4,2,3.0977326560000003,999.9999993705918
5056,0.5747450404498153,0.7474500353067749,0.0239315900948158,0.1126680203185078,0.4663701824112467,0.0353011962482369,0.1358735453808252,0.0325710464870352,0.3490211847925429,0.3937157523944822,0.0103079165089854,1.0,0.6717636998820351,0.3572457797462477,0.2215055317441418,0.8450403086303401,0.0,0.3761665152683491,0.0318564680950413,0.0551706017672559,0.8556781672337129,0.0397451926813416,0.0381574828532717,0.1039404607510791,0.1090298314855429,0.0350396572529466,0.17451255245951,0.4880024813147414,0.1216073989957838,CNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C,3,1.562827966,8000.000004052399
5057,0.5886200167964277,0.9378228395134884,0.0192006967675528,0.2680272982478539,0.487620924634159,0.0242032638055816,0.0660274622410599,0.0116322181435438,0.3546958149664622,0.4693116635679442,0.0085390544487978,1.0,0.6366016615944823,0.3562627741245033,0.2789779687730317,0.9453142201244584,0.0056825382207575,0.595888873441675,0.017420664140371,0.0728504318152288,0.7155256735975024,0.0480264271662774,0.0330517214706166,0.2268007517222385,0.0517037519942984,0.020138846764282,0.2040017869201557,0.4883120562625359,0.1812596569477464,OC1(c2ccc(Cl)cc2)N=CN[n+]2ccc3ccccc3c21,2,2.378487351,1299.999998588004
5058,0.4415753070225927,0.7372922404103619,0.0135157069617371,0.2761137658123672,0.4469225252979326,0.0237243870493498,0.0112694036301628,0.012263356851232,0.3418094382247021,0.3582441995190416,0.0664126991678798,1.0,0.4817984274499101,0.3570134578511657,0.179893224608469,0.9488807275534422,0.0058740282821991,0.5289716124284365,0.0122627107990158,0.024338748829441,0.8556716205037611,0.0136396140627531,0.0114984958137263,0.2087288627751753,0.0556857392195269,0.0282603357094624,0.0348147589277521,0.4879716764515351,0.0,CC(C=O)C(=O)c1ccc(C2CCCCC2)cc1,2,2.387983905,999.9999997650701
5059,0.5746129652893546,0.7267615872759853,0.0128031037827352,0.2981365381400632,0.3859479127126928,0.0118621935246749,0.0660272377926897,0.0253613566513157,0.3490465358606457,0.3911701135141883,9.134120781371808e-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)cc1,2,2.129008771,1475.9999984475462
5060,0.5740528232710564,0.7272616930679529,0.0116946099487321,0.1184841900071509,0.4249119946371023,0.0235816948864559,0.1356451718668967,0.0369016505735248,0.3491776751160195,0.3630308147301407,0.0085801761209257,1.0,0.6279822196999865,0.3572763863945131,0.2050283752678779,0.849384251291741,0.0,0.4964488833217002,0.0196979220919164,0.0824307759847173,0.8556612083829701,0.0115247779118753,0.026499197034698,0.088790338627637,0.0048356959214902,0.0169158592662294,0.1745016968948096,0.488010050706042,0.0856750639905389,O=C(SCc1ccccc1)N1CCOCC1,1,3.676371655,50.000000028651506
5061,0.5774091848460985,0.7641584772868737,0.0304281557433836,0.3339245515790291,0.4136329252597942,0.0,0.0083083607340957,0.0143344301677443,0.3415594658335629,0.4887268261231659,0.0194060536876056,1.0,0.6912159954219944,0.3596901392940452,0.2085990417432395,0.9620249990837296,0.0169426719749202,0.497282705804763,0.0276072628005962,0.0,0.8561147236760641,0.0176028829360802,0.0387230853227799,0.0517420051227835,0.0217606316467063,0.0027206916466479,0.034825715758875,0.487970049094578,0.2644206995706591,C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O,2,2.352089111,930.0000008661881
5062,0.4422715754283806,0.9379339920273988,0.0104119242265286,0.2565415437545654,0.3637603689638851,0.0235816948864559,0.0098787999083429,0.0060968568336358,0.349134789151572,0.4025097110633892,0.0307410671113289,1.0,0.5166354281350026,0.3590375617728578,0.1736025978597336,0.9587012260490344,0.0,0.4374200906329331,0.0094466694204486,0.0258894014028364,0.8566113653158587,0.1446044509025259,0.0124151484238186,0.0329918196889288,0.0512502846513989,0.1501226870590036,0.0348392990319606,0.4879543957420744,0.0,CC1=CC2C(C(=O)O1)C2(C)C,2,1.742904087,2751.0000029359867
5063,0.4413980645368813,0.7534699025788896,0.0067578534808685,0.3110850898868432,0.3725179704056648,0.0118621935246749,0.0103824894176777,0.0059087712177403,0.3491435446483655,0.3188758469439131,0.0584224106444807,1.0,0.4530366483505027,0.3580507951432692,0.1525320036737609,0.9539311502956848,0.0,0.5258771042710224,0.0061313553995079,0.0280895348853616,0.8556418086461576,0.0246523367723394,0.0058525931043503,0.0980759449192406,0.0345428495674741,0.0287761443656685,0.0348050396505412,0.4880211920702256,0.0,CC/C=C/CC1=C(C)CCC1=O,2,1.517,4994.592836972776
5064,0.4422522402345177,0.7069573586078809,0.0147667214315406,0.3164842493041651,0.2666720494210046,0.0244962839219488,0.0084334475382823,0.0112589689847476,0.3417623186307379,0.3940559001005819,0.0190403006249754,1.0,0.5453926297511543,0.3595150393325487,0.1524673386776728,0.9611323612713452,0.0059250464290919,0.5804150902652477,0.013397747885275,0.0280895348853616,0.8556535618570413,0.0,0.0111800896254358,0.0213118718430335,,0.0,0.0348385268307182,0.4879530868140467,0.0,C=CCCC(=O)O,1,2.32840997,469.9999995529424
5065,0.5831421815765478,0.7418366248418077,0.0818701874542251,0.2579780203164373,0.4730834833530709,0.1106483089866084,0.0065196742580934,0.0635316863021434,0.3468281791489467,0.4126358862890623,0.045400550905383,1.0,0.7195255179302908,0.3613659584666615,0.2205751845384551,0.9698667842541698,0.0521828364880339,0.533361697163747,0.0742802751387366,0.0,0.995519426474658,0.0164348911815596,0.0920981678117379,0.0274402204671038,0.088255949006193,0.0057002059640366,0.0350761217577829,0.4847038666962338,0.1786676009398569,O=[N+]([O-])OCC1OC(O)C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O,3,1.623451914,7499.999997944695
5066,0.5737811470483754,0.7464884730802817,0.0482194817791325,0.3319992778221438,0.5248971146654261,0.0718023658577546,0.0112991210915347,0.0359150077787797,0.3471815797830656,0.4295819391252764,0.029998971518738,1.0,0.6307282933611545,0.3570882329049958,0.2278760467100564,0.9492326882451452,0.0177134743528515,0.4143105828856209,0.0437492142741688,0.0773092171141717,0.8567505980162498,0.02037220217985,0.0488296984914749,0.271876455554045,0.1307506439881802,0.0112819549522427,0.0348701314337158,0.4878636103351922,0.0906297300770255,CCOC(=O)c1ccc(NC(=O)CC)cc1NC(=O)c1ccc(C(=O)O)cc1,3,1.7097085580000002,7499.999996772458
5067,0.5956510042293639,0.9365922288310612,0.0290346206377798,0.2583993131507671,0.5041736771945174,0.0353011962482369,0.0109715510140293,0.0307167933134031,0.3490977297125379,0.4125624712995164,0.0576803150518898,1.0,0.5913513853747884,0.3572398177630427,0.1823916540995316,0.9499163821243576,0.0,0.3762024979164112,0.0263429176918517,0.0236892679203112,0.8556801452653887,0.0207561306985848,0.0389111184855667,0.1424626455356951,0.0798640831359795,0.0088635623774445,0.0348096396818786,0.4880023616107219,0.1531342043390054,CCC(C)(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)nn1,1,2.836864432,499.9999997369431
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5092,0.4423014430682135,0.9352066672714194,0.0184207921772006,0.2566509073642416,0.4646508122432696,0.0362157852837298,0.0109666040127061,0.0174293772923597,0.3490951084433195,0.4374030370112661,0.0771783708415913,1.0,0.4953765086413977,0.3572468293103686,0.1619664259068178,0.950036228441478,0.0119837555257806,0.4150514030407717,0.0167130619062157,0.0,0.8565498880724401,0.024384081499972,0.0184429129379993,0.1525822768974344,0.056942298091203,0.0198067614394121,0.0348412666762386,0.4879405385770586,0.0,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,3,1.566439064,7499.999992883465
5093,0.5756548919087512,0.7396368989604881,0.0061758942180169,0.1140249061242523,0.4141922823378525,0.0,0.1358735487445954,0.0312713404665712,0.3545177107265553,0.3134332199128061,0.0197823962175663,1.0,0.5601442260272819,0.3582114557905122,0.1924266262811434,0.8450301951370102,0.0,0.4729913024617955,0.01574684362709,0.1094316260878255,0.7179181391817291,0.0250125535704988,0.0204415621511217,0.0973735046041341,0.0190096627068851,0.042735095742999,0.1745125487745512,0.5352770672693693,0.1727692553115893,Cc1ccsc1/C=C/C1=NCCCN1C,2,2.376484329,926.0000009156397
5094,0.5815747261507218,0.7295845688355321,0.0170787228567469,0.348206103753498,0.339655642293069,0.012180793724421,0.0109551652553825,0.0050394769050991,0.3473602658162273,0.4198974238282325,0.0103079165089854,1.0,0.6460458091367091,0.3572097999121571,0.2293563331356831,0.949902678071327,0.0048868076169572,0.5243811458471992,0.0154954113611465,0.0530777646239325,0.9952007121456614,0.0115556796277628,0.0180021472049463,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034958587593458,0.485288484773371,0.1256455591238403,Cc1ccc([N+](=O)[O-])cc1,2,1.66940176,2936.000001663022
5095,0.6057692705396323,0.7296047089494935,0.0281280310378273,0.3485713881980158,0.3993929781233188,0.0118621935246749,0.010915560885445,0.0253462621261222,0.3473235654288896,0.3692827031250195,9.134120781371808e-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)cc1,1,3.551409332,53.99999997409587
5096,0.9956565935706524,0.9599207837233422,0.0399453670896098,0.2341742964400014,0.5636567097381211,0.083436615226478,0.0108578779163349,0.0523551621571364,0.3488572854884552,0.396258817207745,0.1329155166130675,1.0,0.548796953032237,0.3575771983804516,0.1698658483961954,0.9515928480161768,0.0579660082768785,0.4233644216957002,0.0362421651909987,0.127246873531657,0.9951929805945086,0.1070600479184813,0.0418795626351467,0.2832770118195063,0.1044780341832055,0.0742681075215429,0.0608287987986471,0.4132594170805962,0.0,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,2,2.201019115,2999.999996922076
5097,0.5741401003510076,0.936358615732763,0.0790712405233674,0.2517927585160933,0.5494326362484977,0.0847802766389458,0.0074354736490055,0.1167539526049053,0.3524351246931637,0.3701432183275021,0.1462548574219763,1.0,0.6112033372661262,0.3607121565117411,0.126594171422607,0.9669678444233384,0.0602722710365961,0.5160425958773412,0.0717408092527073,0.0814948914008186,0.8544024997809871,0.0507145643119306,0.0751273599406173,0.1590416662839147,0.227246882966695,0.0244693367263691,0.0348201191600486,0.4881013906761353,0.1777129209481389,CNCC1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,3,1.666120944,9999.999995857577
5098,0.4413915526184755,0.5074894767349902,0.0067578534808685,0.3058992155201781,0.2654883583347613,0.0118621935246749,0.0065292127402289,0.0064171610508044,0.3417798493470311,0.3117155067765706,0.0482058353433089,1.0,0.4549299252087643,0.3613794276051043,0.1050752565993124,0.9701978705041332,0.0,0.5330655121914548,0.0061313553995079,0.0280895348853616,0.8546091550500347,0.0,0.0056505834416551,,,0.0,0.0348049418422957,0.488021287284026,0.0,CCCCCC=O,2,1.311389793,4889.9999969407145
5099,0.5741571810587518,0.9356571256362248,0.0257606049209208,0.2632001362687133,0.4850025612500761,0.0588828911346929,0.0107147227673183,0.0301213559821489,0.3472710173301866,0.4720677099972945,0.0662196999478287,1.0,0.6020062922790403,0.3574375165699826,0.1995731126550887,0.950863432817392,0.0176556469590065,0.4196805887910619,0.023372425064205,0.1173005910764251,0.8567803534535132,0.0606101997061406,0.0389209910271383,0.1246147585852403,0.056942298091203,0.0357721301499092,0.0348518822128379,0.4879041819630779,0.058389763597098,CC(=O)N(C)C(=O)Oc1cccc2c1OC1(CCCCC1)O2,2,2.484769478,999.9999993464656
5100,0.5740445187534065,0.7406437642292912,0.0129456244185355,0.316333352683057,0.4675829569828105,0.0243535917590549,0.0117824927950158,0.0367675219810465,0.3548279322043952,0.341407984447731,0.0097486974477096,1.0,0.5388931963262856,0.356623807156474,0.2020352195229167,0.9469850949684304,0.0,0.4961398483683524,0.0117454787090749,0.1102339071953101,0.8532400849245354,0.0251896231199953,0.0199325768657758,0.2168400486016171,0.0426752498792811,0.0221518327814767,0.0347567563363698,0.4882142215151687,0.0692566225815286,Oc1ccc(-c2ccccc2)cc1CN1CCOCC1,0,4.032367297,24.999999989855183
5101,0.4413977870658698,0.7079782018751197,0.0067578534808685,0.3793158967557344,0.2677615743295912,0.0118621935246749,0.0116220931454752,0.0059087712177403,0.3253069419521232,0.3671749135809269,0.0103079165089854,1.0,0.512167990599307,0.3564777867565211,0.2191811315916405,0.946218910240762,0.0,0.5389772188819701,0.0061313553995079,0.0,0.855643124772111,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0348050278784036,0.4880212315834514,0.0,C#CC(=O)C=CC,1,3.122391269,70.99999995735253
5102,0.5734055553725199,0.9410120347514584,0.0421267245986658,0.032211852686824,0.3733093791564678,0.0320905086442613,0.1359165674628358,0.013174307200049,0.3457631629252368,0.4545949265112858,0.0073150520623366,1.0,0.7827537322089437,0.3574153436553666,0.2281249900785776,0.846193588917651,0.0100431069485116,0.5671850665891149,0.0412312997252204,0.024880933399369,0.8550248378066382,0.0149541498338411,0.0355438946768882,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.174551688588848,0.4879633198301463,0.183273756126109,Nc1ccc(N)c(S(=O)(=O)O)c1,2,1.730570035,3500.0000026233683
5103,0.5752073647906724,0.9423303665018528,0.0381796947683049,0.0312151098808814,0.4849504525105516,0.0445509096199252,0.1359387106893436,0.0430119763338551,0.3467735126937112,0.4269293436878181,0.0162303127096417,1.0,0.7740593237004789,0.3572338702788846,0.2875929126169224,0.84510798051814,0.0275497656649389,0.5317742371297524,0.0477936818663457,0.1058167548077451,0.8559446568846485,0.0299678464790418,0.0579171900354871,0.1228414998959346,0.0962106536458378,0.0245841250972969,0.1745520840248449,0.4879221127986383,0.1745259407885692,CN1C(C(=O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O,1,3.3945830000000004,136.00000000861473
5104,0.5749349385689537,0.7418047182570905,0.015305132722342,0.2844126260338563,0.5316552113679722,0.0235816948864559,0.0116923661545522,0.018869816115447,0.3491331818156199,0.3591339098036923,0.0402155468199098,1.0,0.5053244183926818,0.3568943954140552,0.211780168919302,0.948307084754728,0.0,0.3798421636604239,0.0138862448591081,0.0758648655736281,0.8556621104006499,0.0292056535858463,0.0194927458262734,0.3304911061658082,0.0896438087489425,0.0182632529725724,0.0348068289078542,0.4880103090007307,0.0442729987499932,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1cccc(OCCC(C)C)c1,2,2.263812974,2099.9999980812067
5105,0.9959619286469346,0.7677182575054523,0.0401631069498604,0.2819899718993363,0.5353069635483158,0.0570833414103219,0.0111292830724979,0.0402536102194037,0.3472518416834289,0.4618849931398452,0.0184810815636996,1.0,0.7385482642388503,0.3571588555912585,0.2624076090093729,0.9496422130095162,0.0341580561521355,0.4799919554956511,0.03643971911424,0.1373435925138429,0.995504268241996,0.0566570478573392,0.0629034845010318,0.2920424563328869,0.2209704373651931,0.033666773605438,0.0608468548725551,0.4132078626881944,0.1805843747343652,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,3,1.828604049,5999.999999253743
5106,0.5760774535879667,0.7466014867000685,0.0136503097844375,0.2960635520684833,0.4566227745371808,0.0119687072536806,0.0660692722869458,0.0180618496428118,0.3526348659988129,0.3411471208970217,0.0095658209163945,1.0,0.6694694772222763,0.3572165045566036,0.2750020354918077,0.949665425370216,0.0,0.4583982141139696,0.012384835042474,0.1286204550256897,0.8543078337886594,0.0217613412925342,0.0312210284997641,0.1760024186555987,0.0599266313583953,0.0106436637087767,0.2040105774501213,0.4877155855420393,0.1311414783891642,CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl,2,2.238346361,1704.9999985172021
5107,0.5740444817439465,0.9361512122415744,0.0049367564678635,0.2657559119901113,0.4811063822641636,0.011719501361781,0.0113289189054267,0.037204626506676,0.3530235447028312,0.2909246525341852,0.0968694258513439,1.0,0.4610387094286975,0.3569692511450528,0.1328088196032872,0.9486906485066644,0.0,0.4967744041246011,0.0044790862233077,0.0858951583658691,0.8534773113200518,0.0250362652910741,0.0138878999956811,0.1663451786043426,0.032875651131232,0.0126690222675953,0.0347526322824492,0.4882403010179882,0.0625489110241089,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1,2,2.005,3000.159786974345
5108,0.5911509773699979,0.9377052614579025,0.0301035254062827,0.2426450876198715,0.529186896376901,0.0354438884111308,0.0660247407729922,0.0358621833602456,0.3418200406148924,0.4813244804423406,0.0951106864798923,1.0,0.6108763228965026,0.3581672401584803,0.1807598103720291,0.95448980901313,0.006048062309157,0.4329520884222044,0.0273127278604909,0.077502389535415,0.8586581131462453,0.0782620436357271,0.0432798365991678,0.3263318456583629,0.126298244746842,0.0788530057345348,0.2040017883966599,0.4858749823075714,0.0895598338802495,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)N(CCCl)N=O,2,2.271,2191.0118397030083
5109,0.5747669202949817,0.9349716838840264,0.0104119242265286,0.2631064327671463,0.3504906911389081,0.0346731887198399,0.005800870539741,0.0458050285071038,0.3489966049352586,0.3926986896279315,0.0190403006249754,1.0,0.5351123041827937,0.3619910276682128,0.100137196164994,0.9730681616061484,0.0,0.4054889889436219,0.0094466694204486,0.0280895348853616,0.8565143549945116,0.0,0.0188137699941411,0.0213118718430335,,0.0,0.0348406037003049,0.4879504469642302,0.1194213827263013,COC(=O)CCC[N+](C)(C)C,1,2.525334909,477.9999997490438
5110,0.575269693449578,0.9378650898899624,0.019671806647004,0.0212423964134722,0.4446675797355632,0.0335766908642588,0.1429066359061214,0.0180369844099845,0.3489888053458157,0.4692933087642621,0.0307410671113289,0.8714310779722348,0.7036468757125554,0.3584691959512066,0.185914815770211,0.826988828720893,0.006668792743928,0.447719943784418,0.0328981160539501,0.1604712967211621,0.8557341942724451,0.0181055276248427,0.045764181364963,0.0563401561376464,0.0217606316467063,0.0040557676451471,0.1748346631019089,0.4879925620539986,0.0725700387852888,CCOP(=S)(OCC)Oc1cc(C)n(C)c(=O)c1,0,4.6883795710000005,5.970000003384073
5111,0.5746753054172544,0.9352022771886812,0.008008867950672,0.2582264629406957,0.5043285429499976,0.0237255842306579,0.066024762144551,0.049351697261886,0.3524253759944649,0.3749754519629379,0.1709065241485393,1.0,0.4572209488795128,0.3609000855498641,0.0985741143476998,0.9679171815715428,0.0,0.5215755307239309,0.0072663924857671,0.0,0.7113025913583547,0.0,0.0186450016552997,0.0320823276506034,,0.0,0.2040017873432089,0.4883121030005521,0.0527872325856908,CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CCl,2,2.045133136,3525.0000030542506
5112,0.4429408038042963,0.7097985539767189,0.0312357726795858,0.2831939745289143,0.4408822031017936,0.0707450846593678,0.0056180277488839,0.0376934242552464,0.3488289853572039,0.4059944628359839,0.0681714385393314,1.0,0.5584087694724108,0.3624006761419466,0.1506262401777916,0.9748493197455836,0.0238338483839645,0.4140104646596609,0.0283400082613458,0.0842686046560849,0.8571641116978773,0.0,0.0370259028078534,0.0890616725659848,0.0233258526649072,0.0,0.0348766121400376,0.4878630223252919,0.0,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,3,1.609270835,6400.00000532558
5113,0.5759319852301881,0.7270605909515307,0.0320671430550881,0.2856455185014717,0.3717538798337654,0.0235816948864559,0.0070561077092615,0.0294681099727662,0.3490222778239287,0.4118013076561583,0.0184810815636996,1.0,0.670623729402721,0.3607255553836605,0.1737287724698648,0.9674375870818936,0.0119220905913562,0.407091498090522,0.0290943050591763,0.0801087720399018,0.8565169505562836,0.0051802694592421,0.0308593074939102,0.0541705357013682,0.0239506741958061,0.005735721609601,0.0348406215334743,0.4879502594443999,0.2984711175451117,COC(=O)C(N)Cc1cnc[nH]1,2,1.959313579,1858.000000288327
5114,0.4422767891693293,0.739956810804368,0.0184207921772006,0.2968452071060207,0.4124842088214694,0.0362157852837298,0.0660272993501246,0.0179377671254238,0.3417579020842105,0.4022080173130361,0.0095658209163945,1.0,0.6197311679093069,0.3572360528240403,0.2392314332028792,0.9498261999603838,0.0059250464290919,0.3863921426914601,0.0167130619062157,0.0,0.8556683591322671,0.0144410045370474,0.0238270233401245,0.1257346714398293,0.0349164124699611,0.0052359735152472,0.2040017842980319,0.4879385552870612,0.0,C=CCOc1ccc(CC(=O)O)cc1Cl,2,2.334183669,1050.0000007157034
5115,0.441104399870982,0.937863122045865,0.0109622122369801,0.0212426089878806,0.423894194268219,0.0335766908642588,0.4200408130414403,0.014436951364793,0.3513579962937238,0.4687468186874353,9.134120781371808e-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,2,2.248594131,2329.9999980169914
5116,0.5815754230960117,0.7296103906524642,0.020732793602407,0.2699874062508723,0.4227710655985557,0.0239002950862021,0.1358646992809207,0.0168238789915244,0.3472785915524878,0.4211200721765767,0.0103079165089854,1.0,0.6858355287085237,0.3570623933220556,0.2461651791882363,0.8452626745778454,0.0048868076169572,0.390905133601262,0.0303370988308399,0.0530777646239325,0.9952010856128324,0.0094099417609976,0.0302251119790845,0.1176549097924945,0.011514283189158,0.0060459814369954,0.1745121574796832,0.4852874148537367,0.0787776962691375,CCOC(=S)C=Cc1ccc([N+](=O)[O-])cc1,2,2.388489399,970.0000009337444
5117,0.4433980507769615,0.9398537675646348,0.0171697777073972,0.0320367024243062,0.3867720091011578,0.0311759196087684,0.1359277359784914,0.0148958639436175,0.3457485540849483,0.4552148615276824,9.134120781371808e-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,2,1.936117268,2793.000000393859
5118,0.4440790529518439,0.9400059288047652,0.0319364991389378,0.0333524395554964,0.509829991686882,0.0543020992071293,0.1358613699870962,0.0251909113080888,0.3456863205291625,0.5126383043623288,0.1053272617810641,1.0,0.5635957967485943,0.357950448843477,0.170325886900278,0.8474997230371913,0.0163806072557236,0.520787118021936,0.0319857761175266,0.0517788028056728,0.855852721054263,0.0841419991107975,0.0363244240351149,0.2515949095178064,0.0729140408028952,0.0712807104712267,0.1745527710110986,0.48787951203808,0.0,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=O,3,1.566431599,10000.000009700352
5119,0.4426009504457986,0.7085622184374574,0.0208238484530572,0.2754723096211436,0.4946606700496733,0.0471633897729119,0.0093195862923866,0.0254887345313112,0.3488704371233939,0.3938408335025419,0.0948361382936225,1.0,0.4987841141506657,0.3589643019375526,0.153148662592269,0.9584459299997202,0.0,0.4098494918297626,0.0188933388408972,0.0561790697707233,0.8568327738300695,0.0126890169052664,0.0250192261730928,0.1772375561826285,0.0154739299563661,0.0296191390299559,0.0348578072008478,0.4878635274678561,0.0,O=C(CCCCC(=O)OCC1CC=CCC1)OCC1CC=CCC1,2,2.0340000000000003,3092.7085246268202
5120,0.5761540550126216,0.7655501922099839,0.0138126249529879,0.2804477187268812,0.4878575540843405,0.0,0.0660274805187542,0.0097176174564247,0.3490933151197378,0.4484852007252458,0.0286976568648714,1.0,0.6012463818827651,0.3566238337986859,0.2625912663596209,0.9470686686587796,0.0,0.4801350114207078,0.0125321025125267,0.0985066915012956,0.8557080929896705,0.054166445695559,0.0261559406524924,0.2877975161662437,0.113518866218736,0.0348070856740245,0.204001786885306,0.4880189075766512,0.1222978513847521,O=c1nc(-c2ccccc2)c2cc(Cl)ccc2n1CC1CC1,2,1.948390608,3499.999997588837
5121,0.5749380343879078,0.7610233859713494,0.0330251984401908,0.2668626335124706,0.4838226200850128,0.0706023924964739,0.0099498914626402,0.0456369674027581,0.3488473599476556,0.4302082720412513,0.0205244918101572,1.0,0.6162297739129403,0.3581812296928609,0.1927917382138341,0.9546482286005226,0.0235981494225823,0.3775788873053786,0.0299635423214381,0.0499103975295991,0.8568989576838301,0.0200628419829468,0.0440813390986926,0.0806220958708,0.1997104411046825,0.0092917411603943,0.0348663328975783,0.4878586846091698,0.0569172707402329,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1C1=COCCO1,2,1.946337149,3500.000000702426
5122,0.5911426850224968,0.7051385103025627,0.0129337476988855,0.3347244330557012,0.2688426195880703,0.0,0.0040124333645318,0.0183580028414777,0.3418378619510552,0.2318228331299099,0.0205244918101572,1.0,0.6021191208795375,0.3636280843504548,0.1064015117913186,0.9815560921950762,0.0,0.5622088367076692,0.0117347030405344,0.0572634389105794,0.8585997825665727,0.0,0.0185624022502547,,,0.0,0.0349000300736589,0.4858770312492673,0.3473407633336438,CCN(CC)N=O,1,2.611243089,249.99999988549143
5123,0.5754930318288982,0.938857684819317,0.0173004216235475,0.2585824298364108,0.3740345873745397,0.0255173866864474,0.0075436291481355,0.0329757944668407,0.3538288404154233,0.2725683917549488,0.0852598642413507,1.0,0.5322329146507105,0.3604599494698798,0.1074335840786135,0.9659217460294172,0.0,0.6054601418515448,0.0156965571739013,0.0484629049804785,0.7274375549575814,0.0219780219780219,0.018420096828467,0.0258174941318504,,0.0070247956250888,0.0347648291928928,0.4876994582193367,0.1075128984786848,CC1(C)CC(O)CC(C)(C)N1O,2,2.216259912,1053.0000008230625
5124,0.575039237478532,0.754337937285465,0.0165561471921455,0.2868947890362296,0.4125317027876736,0.0243535917590549,0.0660273205635391,0.0184991019001154,0.352325455972325,0.4428882360649365,0.0292568759261472,1.0,0.6386057652686054,0.357187021599875,0.2012287921044634,0.9495743829298604,0.0060386978745332,0.4623179793355667,0.0150212819453673,0.0308318529378149,0.8539756828684821,0.01366484520812,0.0244338657307036,0.0795644260808216,0.0701041921780055,0.0052359735152472,0.2040017842548613,0.4882159952058241,0.0770293794416182,C/N=C(\O)Oc1cccc(C(C)C)c1Cl,0,3.81327782,35.00000001094537
5125,0.5751607326183434,0.9412035566227044,0.0336823769274926,0.0315782652526485,0.436776757528881,0.0208265225705754,0.135912704443776,0.0136102297884916,0.3469050543290401,0.4266271298921255,0.0073150520623366,1.0,0.7201274810823138,0.3574441216566704,0.2507571533455034,0.8463993288491435,0.0099489743934044,0.5502939080314234,0.0335697993929706,0.0519906187179018,0.8550212282397438,0.0173335194416442,0.0382456914191007,0.1050877979156592,0.011514283189158,0.011453671630525,0.1745499566030537,0.4879906823478637,0.2128961644898092,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,3,1.396670141,10000.999996802419
5126,0.4422705886724201,0.9352031335371344,0.0104119242265286,0.2597484411120441,0.4541269422086009,0.0235816948864559,0.0107212229098387,0.0127756549743119,0.3472432352603536,0.3896622876281936,0.0890721365479959,1.0,0.455786762203426,0.3578512333761018,0.1333473612394092,0.9530037831423024,0.0,0.4108408504914964,0.0094466694204486,0.0776682042085093,0.8565185661147959,0.0270780175251474,0.0122236030313212,0.1128674246829833,0.055414709301047,0.0346690579548461,0.0348393029975182,0.4879542660609467,0.0,C=C(C)C1CCC(C)=C1CC(C)(C)COC(=O)CC,3,1.54721497,7500.000004582902
5127,0.5732469789444046,0.7395709601826668,0.0103010748431283,0.3363140973565106,0.3209050782801613,0.0,0.0112017672657704,6.257541731269304e-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)c1,1,2.403106186,479.00000027625765
5128,0.4422539813437982,0.7480764659383144,0.0147667214315406,0.2760894420811587,0.4503043040772374,0.0244962839219488,0.0115651881184061,0.0112589689847476,0.3473809172036668,0.4039324418723102,0.0838774673998598,1.0,0.4817984274499101,0.3568606295188352,0.179893224608469,0.9481562282375166,0.0059250464290919,0.5782975439402683,0.013397747885275,0.0,0.8556559148161196,0.0449048609966587,0.0113934833292325,0.2537600896182884,0.0905094303018445,0.0534422323715716,0.0348385802676733,0.4879529305191814,0.0,O=C(O)C1CCc2cc(C3CCCCC3)ccc21,1,2.930102008,287.00000010836425
5129,0.5751776472254948,0.9378632668644008,0.0264296601278726,0.0307410193269119,0.4449445499756994,0.0448711045117825,0.1357304943945888,0.0190537640761126,0.3417559895554876,0.57002770741457,0.0199652727488814,0.8334352382985145,0.6797711246233675,0.3584684444011798,0.1916720456338738,0.8698212033511582,0.007764696462892,0.4647886272850417,0.0275030980047053,0.168826310246132,0.8558331880063198,0.0166750357136659,0.0452734545065728,0.0745476722007912,0.0217606316467063,0.0040557676451471,0.1650821904464227,0.4879575103612213,0.0756571826939097,C=CCn1c(C)cc(OP(=O)(OC)OC)cc1=O,0,5.0455853280000005,2.4599999973390894
5130,0.6024072936067155,0.75247650712041,0.0361566935212494,0.2944681826185379,0.4969817076313788,0.0248148841216949,0.0660693593102007,0.0306207697156898,0.3472954077433748,0.4399101264009159,9.134120781371808e-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)cc1,2,2.117021994,2820.0000027956353
5131,0.5746872698662566,0.9407989765401676,0.0270432906431243,0.0290625440846613,0.4323481658652853,0.0556382470856115,0.1358087866247692,0.0513602241187384,0.3513992523815672,0.5329457538232943,0.0205244918101572,0.6713249100021175,0.6835789451610439,0.3637467135974969,0.1292745557746745,0.8695355876781296,0.0153781056260462,0.5510280817758562,0.031583484492017,0.0,0.8552081997421354,0.0,0.0590818088946548,,,0.0,0.1650965084647113,0.4880656043603036,0.1460826151313533,CCOP(=O)(OCC)OP(=O)(N(C)C)N(C)C,0,4.879942024,3.800000000335376
5132,0.581588490554511,0.7463073874035213,0.0337021714602426,0.3015669006110013,0.511320795985629,0.024042987249096,0.0110575464511363,0.0160491858514079,0.3472773063094678,0.4283809011850509,0.0766292744690516,1.0,0.5902467010900206,0.3571854126967101,0.1899646914087485,0.9498316460776882,0.0048868076169572,0.5244398859905224,0.030577755428243,0.1839568714660399,0.9952015775973576,0.0182573660289723,0.0375083521737958,0.2126947075695066,0.0491289163391381,0.0106436637087767,0.034959863240116,0.4852871370901745,0.1464108514942214,CCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.550763857,99.99999989069073
5133,0.4428617437246742,0.9378634181329016,0.0177200657178487,0.0307406593074371,0.4447008522908636,0.0448711045117825,0.2091795235145981,0.014436951364793,0.3513537253396509,0.5700388395194893,9.134120781371808e-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,1,3.2230000000000003,224.98480739482824
5134,0.5740460646239944,0.7293389859919168,0.0092915536728755,0.3200693873682411,0.3869215551186611,0.0126340903972739,0.0109617245270194,0.0251354783948393,0.3524335008461849,0.3024720897254222,0.0205244918101572,1.0,0.5152398226518565,0.3572083894790482,0.1487134097944278,0.9498990285552936,0.0,0.475355594903064,0.0084301646881341,0.0821443723099485,0.7128411065872853,0.0115556796277628,0.0128688346799845,0.0856699057016865,0.0072535438822354,0.0060459814369954,0.0347353143821817,0.4883122086679585,0.1038225994995381,CCN(CCO)c1cccc(C)c1,2,2.116770093,1369.999999972273
5135,0.9958123135669948,0.9361098637795104,0.0,0.2433234466996547,0.2713724998723041,0.0217247049922487,0.0663045671600852,0.0103917792287625,0.352265630792216,0.4320302921120336,0.0151688587444089,1.0,0.7425946252695479,0.3640395174614798,0.4268436731089768,0.98174978823866,0.0101422204129958,0.6685950591741445,0.0,0.0,0.9952992524141296,0.0,0.0275574343173061,,,0.0,0.2040224726782871,0.4132067202643222,0.0,FC(Cl)C(F)(Cl)Cl,3,1.3367803459999998,7799.999995936014
5136,0.4429742878239451,0.7444389872484067,0.097108018765217,0.2578791213599776,0.6063036256177141,0.1841665139090454,0.0114027040057468,0.1279937167829063,0.3490511696524384,0.4225554287055671,0.1104008156127049,1.0,0.5852651674617309,0.3570557211114656,0.1966379276133027,0.9490406941376732,0.0791462774901931,0.4227961539043675,0.0881054578761156,0.0265811120099755,0.8566521197602522,0.0664237584552966,0.0926738488174375,0.3823628499579605,0.3485502921799088,0.0218723589585678,0.0349010531754702,0.4878921152710656,0.0,CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,3,1.920535154,7499.999998920139
5137,0.995809262784283,0.9400756870761232,0.0363902690077,0.0313319601617504,0.5203489139104825,0.054413421087499,0.2091795964400867,0.030310128566566,0.3467737382267055,0.4184846155247346,0.0197823962175663,1.0,0.8113006172647944,0.3570383850836964,0.2828104824424701,0.8464666863506162,0.0384049386805398,0.5378763905841658,0.0360266518201899,0.1216886033996204,0.9953502900917542,0.0562298194239652,0.0626877572189212,0.2081576597570423,0.1974042865589316,0.0205641177496202,0.5908965442220786,0.4132079116294378,0.1412100609065968,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,2,2.221644105,2750.9999978602177
5138,0.9956567301161036,0.7753839016164049,0.0270393317365743,0.3055700593216141,0.5385762445711235,0.0108623524961243,0.0107112210244239,0.0569844700389418,0.3488936810985487,0.4715884425907852,0.0286976568648714,1.0,0.6449886790661183,0.3574421627712275,0.1912975166505836,0.951042539712564,0.0,0.4695236256426108,0.0245326053770585,0.2297032365514474,0.9951932047897626,0.067535883369927,0.0607907151546146,0.1727304895413551,0.0423362891943787,0.0300438128839126,0.0608287942896862,0.4132594515573413,0.2710555342066933,Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(F)cc3)CC2)n(C)c1=O,1,3.069734113,352.99999990883936
5139,0.1394099115352869,0.7131706069158252,0.0,0.0830721397358743,0.3888966969920191,0.0524636693061131,0.4200641124052211,6.257541731269304e-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)cc1,2,2.466614332,959.9999990688548
5140,0.4394279261772598,0.9361792138013684,0.008008867950672,0.2654795956326866,0.3732488819438992,0.0126340903972739,0.0113130720623636,0.0052246875684245,0.3531034950988962,0.332180568491246,0.0489479309358998,1.0,0.4530366483505027,0.3569449675947837,0.1525320036737609,0.9485309662838824,0.0,0.6010620865705558,0.0072663924857671,0.0,0.7122072411947374,0.0149541498338411,0.0058455044214865,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353927058432,0.4883122173041421,0.0,Cc1ccc(C(C)(C)C)c(O)c1,1,2.664050092,356.0000000113755
5141,0.4428159228467652,0.9378665717504088,0.0177200657178487,0.0307398647945226,0.4722254782665905,0.0448711045117825,0.2092865289810603,0.0134201716986649,0.3515662900161086,0.5705094315566397,0.0205244918101572,0.8291143851837339,0.8005512448163145,0.357103468703654,0.2912733036702259,0.8698212956939692,0.007764696462892,0.47221507522159,0.0196009410750525,0.0463115495032625,0.8551127369230116,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.5909068004011656,0.488106944996705,0.0,CCOP(=O)(OCC)OC(=C(Br)Br)c1ccc(Cl)cc1Cl,1,3.791224158,78.10000001491564
5142,0.144062578946023,0.7324285957328266,0.0,0.3400828431253234,0.4492314381730491,0.0,0.0121142882886795,6.257541731269304e-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)cc1,3,1.362312795,10000.000007518178
5143,0.5741371445914287,0.7515311659488579,0.0049367564678635,0.2804872547060411,0.4945941889896144,0.011719501361781,0.0117297162038149,0.0315426080321279,0.3548426018738339,0.3229842282219122,0.0560031246466569,1.0,0.4850180323294981,0.3568972556255599,0.1877153072664497,0.948327302280335,0.0,0.505234244142996,0.0044790862233077,0.0572634389105794,0.8534789803740944,0.0341459418417483,0.0139647936774075,0.3435006589603027,0.1042513645624048,0.0261415541241686,0.0347526287487289,0.4882403019341061,0.0573205651120823,CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1,2,2.311664875,1499.999998389464
5144,0.4429333449436634,0.7687108703316472,0.0171697777073972,0.2957753821703319,0.4304052585108885,0.0354438884111308,0.0660273738969375,0.012131138249959,0.3489257308282167,0.4441562846623621,9.134120781371808e-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)c3cccc1c23,2,1.827574687,3459.999996186558
5145,0.5742729291774948,0.7452824488528336,0.010574239395079,0.2524605192258957,0.440977728282276,0.0126340903972739,0.0081575105296574,0.0609975648243149,0.3545250399553489,0.2823194010763894,0.056653548584293,1.0,0.5058170860095704,0.3599332905537639,0.1214075591086039,0.9632248318433416,0.0,0.5363008805091753,0.0095939368905012,0.1095844262861803,0.7122397984346059,0.0404181005077938,0.0203874977186729,0.1585016078120975,0.088255949006193,0.0332890317602814,0.0347353558353173,0.4883121334942198,0.1597377466069219,CC1CC2CN(C)CC(C2O)C1N1CCCC1,1,2.678290702,499.9999996753852
5146,0.5769990032354435,0.9383638901752174,0.0290425384508798,0.2583149934585748,0.5504528823111796,0.0118621935246749,0.0116016638087876,0.0546197443179793,0.3254002863878111,0.3599643877327368,0.0731016730374123,1.0,0.5288721574734124,0.3568915527038206,0.1839489064788692,0.948334984377732,0.010872698932471,0.5054030710397848,0.0263501014708787,0.0858951583658691,0.8556462369927514,0.0252709871266166,0.0320992657327822,0.1931902110784632,0.0086357123918685,0.043337063804904,0.0348052156812956,0.4880204444745886,0.1552257515997503,N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,1,3.128920013,319.99999987432534
5147,0.5736092070655519,0.7460719877749011,0.0271343454937746,0.3391245153644513,0.3876713411015388,0.0463723883333125,0.0089498244197229,0.0192555244258924,0.34727227014901,0.4688469256639033,0.0103079165089854,1.0,0.6656165441227379,0.3590946572532708,0.2165693796044419,0.9591322143449532,0.0059250464290919,0.3851309824442462,0.024618810725382,0.0568285506798531,0.8566805322346867,0.0186706768388029,0.0308430430204872,0.0443516580794137,0.0456588129002588,0.0074047847574889,0.0348522461234816,0.4878939825057651,0.094918684986238,COC(=O)c1occc1NC(C)=O,2,2.183656502,1200.0000003097928
5148,0.5741457991443764,0.9423139508464168,0.0257606049209208,0.0212404795595426,0.453884512122246,0.0544032134348342,0.142907055693001,0.041547227200727,0.346757282915897,0.4687780299689081,0.0073150520623366,0.8717243065669362,0.7648468115075496,0.3574605695633833,0.2128622169559941,0.8269885487735519,0.0166177671373325,0.4477116102026576,0.0414324455379752,0.1755231075299393,0.855162367651103,0.0088432731222457,0.0574236868870205,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1748350545888184,0.4879416691048576,0.0650265844702974,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,0,3.944146417,37.000000024563214
5149,0.5737729511581244,0.7462446281538938,0.0347037748173954,0.2834122374505959,0.4953954793958804,0.0480779788084048,0.0109903917832894,0.0426151722883315,0.3472292025140059,0.3703454699234541,0.0778287947792274,1.0,0.5752187470863299,0.3572003594128208,0.1554312231740003,0.949787190558114,0.0060587090966886,0.3842504992146547,0.031486503475153,0.1080337737127849,0.8558445433888461,0.011912857576339,0.0372637139984056,0.1759725889149188,0.0789463181161249,0.0052359735152472,0.0348204912724941,0.4879711803632109,0.1030287482647649,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,2,2.021747319,3200.0000002890242
5150,0.5732553231324513,0.937856536871696,0.024367069815317,0.0157236814802416,0.3523074010284736,0.0342466541008474,0.1437060430685485,0.0262239046331637,0.3472865404692409,0.3780735143283947,9.134120781371808e-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,2,2.36677318,924.9999993023624
5151,0.5765894646310785,0.7454420083202413,0.085464874601635,0.2801171613505053,0.5590510152805577,0.0845791484179224,0.0109362846351347,0.089309814203681,0.341789905536269,0.4272892234385097,0.0457860825668907,1.0,0.7020529126689322,0.3572448449166475,0.2186924505286551,0.9500575670258812,0.0479412033725076,0.5192889881729916,0.0775417108169752,0.1059409365694615,0.8562618003596513,0.0386315664893269,0.0873335592425642,0.2633734640631236,0.1425353908629781,0.0146885646171729,0.0348769204436089,0.4878636937255466,0.2606741827706482,NC1=NC(=O)C2C(=NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N2C=O)N1,3,1.772180465,7999.999994303274
5152,0.4427591270892401,0.9411966946097752,0.0135157069617371,0.0305785195001518,0.3728707085303748,0.0208265225705754,0.2091795217327513,0.0138407691049585,0.3468089848388374,0.4035545571556359,0.0073150520623366,1.0,0.8204421377222283,0.3574723955805462,0.3314903299203639,0.8450918995521385,0.0097643157379881,0.5249052576728808,0.0152727142113108,0.0195670613903706,0.8550184316290761,0.0109890109890109,0.0300834446583231,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.5908965423016769,0.4879910979575398,0.0,O=S(=O)(CCl)c1ccc(Br)cc1,3,1.555573239,7500.000003383014
5153,0.5736081504861275,0.9379449857363288,0.0182782715414002,0.257371756186826,0.3744437052270828,0.0237243870493498,0.0087025485389548,0.0118802508362567,0.3489077106706049,0.3746541888421587,0.0394734512273189,1.0,0.5839218488785554,0.3593280100801449,0.1673346376696563,0.9601121883248384,0.0053748415262029,0.5305430615056697,0.0165837538837305,0.0271232965799036,0.8558271434930887,0.0176865462444915,0.0182917868579799,0.0535255852675261,0.0072535438822354,0.0045344860777466,0.0348148416995631,0.4879713061488863,0.1034030687791628,CCC1(CC)C(=O)C=CNC1=O,2,2.33116245,779.999999202021
5154,0.4407525335071864,0.7051397928984644,0.00730814149132,0.2802872733165114,0.4203113984473633,0.023439002723562,0.007365699182962,0.0202870554552365,0.3527083172650615,0.3287034593856233,0.1133175503044632,1.0,0.4455320945244301,0.3608083550714158,0.103669916082806,0.9674452782264938,0.0,0.5081457935733031,0.0066306280418814,0.0311036371654511,0.8538012276309468,0.0,0.0128371889644552,0.0567026503986383,,0.0,0.0347858489415492,0.4881902592565756,0.0,COCOC1CCCCCCCCCCC1,3,1.483589199,7499.99999373706
5155,0.4432955245926471,0.93682197680666,0.0416476969061145,0.2605401704135534,0.5844346764270387,0.0943267795458238,0.007924507386502,0.0498981139791817,0.347121930104907,0.4572667492795198,0.2125149209458172,1.0,0.4949712891351612,0.36077038448639,0.1252595039126851,0.9672431179463122,0.0420061381334511,0.4101300449440525,0.0377866776817944,0.0302896683678868,0.857533550063849,0.0,0.0498828084901571,0.2804422617015385,0.0598034385272292,0.0,0.0348959406969578,0.4878617550673029,0.0,CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)(OC(C)=O)C(=O)OCC(CC)CCCC,2,2.316999461,2750.9999989137646
5156,0.5732475453537333,0.9410120347514584,0.0318256497555375,0.032211809460076,0.3733093791564678,0.0320905086442613,0.1359165739140396,0.013174307200049,0.3457631629252368,0.4536446027067327,0.0175316273635084,1.0,0.7293184799661174,0.3572032308798997,0.2217286613828007,0.8461935714615952,0.0100431069485116,0.5665827097967815,0.0318852032111491,0.0,0.855024791206542,0.0149541498338411,0.0297084224142219,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885365779,0.4879634429658405,0.0917388146929893,Cc1ccc(N)c(S(=O)(=O)O)c1,3,1.272308814,10000.999991478004
5157,0.1210697122936457,0.504191199226091,0.0,0.3057808220941893,0.2363822512865371,0.0,0.0065844398714864,6.257541731269304e-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,3,0.935352984,10000.999990373673
5158,0.5742812448765908,0.7317004502380509,0.0129772956709356,0.2816260374342778,0.4754516006910805,0.0235816948864559,0.0113127934647164,0.0558874113978096,0.3491338764020635,0.4596913479770229,0.0280472329272353,1.0,0.5594667701774099,0.3569699000908572,0.1810598017192209,0.9486970607274104,0.0,0.4327301831636589,0.0117742138251827,0.116727011303684,0.8565651350364194,0.0392425479925791,0.0268690513397825,0.1670236202150631,0.0203921425511347,0.0340746365814247,0.0348394474627591,0.4879538137772579,0.1288373351081246,CN1CC(CCN2CC=C(c3ccccc3)CC2)OC1=O,1,2.925456185,340.00000012150207
5159,0.5815798686474885,0.7478724578066559,0.0273797976998752,0.2955120215119854,0.3733088380825152,0.012180793724421,0.0660676615902262,0.0050394769050991,0.3473229941882696,0.4476696902228275,9.134120781371808e-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,2,1.865754804,2820.0000032199587
5160,0.5741161595306414,0.7703307171650182,0.0646014370830776,0.3133501248024704,0.5517428971322813,0.0742607486384455,0.0118791933432691,0.0854569899611838,0.3489042776389378,0.4148376293442844,9.134120781371808e-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)c21,2,2.8140756660000004,682.0000000094836
5161,0.6043316539211732,0.7427807807638465,0.0164571745283952,0.3354806207278647,0.3441204107962053,0.0,0.010991447749879,0.0156410707497076,0.3548211336916068,0.3663008737580006,0.0103079165089854,1.0,0.5828968636826736,0.3571349284585168,0.2343069361247157,0.9496709767865852,0.0,0.588713905124777,0.0149314847075303,0.0,0.7346477380512021,0.0290312157572871,0.0201583678847097,0.0755652317859933,0.0239506741958061,0.0115191417335439,0.0192726459427963,0.5244815000812909,0.3794438442665646,Cc1ccc2[nH]nnc2c1,2,1.920234235,1599.9999988831148
5162,0.3468756978647294,0.934976114154327,0.0,0.115156932531813,0.3513761774128421,0.0,0.1361427934457488,0.0126036686141093,0.3417583469147576,0.3331745387613365,0.0047019124226046,1.0,0.761609170793376,0.3597048000173829,0.3972999469203904,0.8418293375965505,0.0031014011011246,0.6588065871124517,0.0297013343869542,0.0251673370741379,0.5714107518523495,0.0,0.0353051986937114,0.0105399478433887,,0.0,0.2040282054181054,0.7897393926748364,0.0,C=CCSC(=S)SC(Cl)(Cl)Cl,2,2.089118867,2180.0000007204617
5163,0.4400429766505458,0.941297633969018,0.00365407074566,0.2398768602710356,0.4426946183684112,0.011719501361781,0.0098222767772289,0.0129117818656008,0.3525821028742455,0.2705950750654438,0.096594877665074,1.0,0.4202291024799739,0.3595449596784775,0.1201806492578774,0.9612517218734408,0.0,0.4886047333447881,0.0033153140209407,0.0311036371654511,0.853584497544486,0.1153863989039921,0.0062417290652581,0.0953070480613632,0.0190096627068851,0.1215714080570602,0.0347571595579994,0.488221289278774,0.0,COC1(C)CCC23CC1C(C)(C)C2CCC3C,3,1.577696136,6251.000002668996
5164,0.9965241131914018,0.936183924758405,0.0428551634038678,0.2750017841088891,0.5246310765650406,0.1057905249284318,0.0111814590970165,0.0482983858496758,0.3490809211586539,0.4736528269004757,0.009205005846731,1.0,0.7090691237656856,0.3572090863253229,0.2266220749058756,0.9498822757912392,0.0232846357662401,0.4177179285712813,0.0388822039834054,0.024880933399369,0.99661940818953,0.0268670074101802,0.0602760143452252,0.2252769272581153,0.0956728887406726,0.0104719470304945,0.0608763822565619,0.4131879137982451,0.04640698733727,O=C(OCCOCCO)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1,2,2.6035092,999.9999999786932
5165,0.5958521808222248,0.7626867767923077,0.02182149290366,0.2958703106328958,0.4770025689322066,0.0244962839219488,0.0660693468048884,0.0211459146983685,0.3473368606358181,0.4519184145118501,0.0097486974477096,1.0,0.7008939829568899,0.3568315217504175,0.3118892948493091,0.9481328358967002,0.0059250464290919,0.4812588547815447,0.0197984949982938,0.0675090238903864,0.8556601324758314,0.061174574352543,0.0375989965053357,0.2166949656415098,0.0975380761484625,0.0241334538429121,0.2040105791407388,0.4879527557245348,0.1294962611928583,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,2,2.276276585,1699.999998634329
5166,0.602402319689576,0.7281269570552844,0.0110691027138304,0.228992194224893,0.4460327799499952,0.0,0.2091795420333011,0.0143113477691795,0.352952623874064,0.3363105634204361,9.134120781371808e-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)cc1,3,1.369,13006.078190133718
5167,0.5768183354977554,0.7327125273347893,0.0220154793246105,0.3336062737330636,0.5041982428335414,0.0353060724633718,0.0111722132326359,0.037080310667948,0.3491121560723174,0.4299190142804156,0.0307410671113289,1.0,0.5717061756849893,0.3572272540326679,0.193830470834258,0.9500170254676438,0.0,0.2513324514976311,0.0199744975844542,0.159560885763322,0.9951932700185004,0.0178692863645086,0.0324187191283181,0.2109338406540511,0.0333175883369941,0.012091962873991,0.0348416078208371,0.4876848214632049,0.1071740023649259,CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccc(N(CC)CC)cc2)cc1,2,2.833,500.056290214358
5168,0.4394237818194875,0.958401012050176,0.008008867950672,0.2384595615200812,0.3648517987537064,0.0126340903972739,0.009481598194899,0.0113950958760366,0.3541340034436582,0.272105860070446,0.0681714385393314,1.0,0.4381044047802315,0.3595215335476467,0.1178610781917557,0.9611588065269138,0.0,0.6717148047331388,0.0072663924857671,0.0,0.7113061574395486,0.1386115376753061,0.005850583831912,0.0511884289605477,0.0072535438822354,0.1424754305258698,0.034735335655824,0.488312272379895,0.0,CC1(C)C2CCC1(C)C(O)C2,3,1.472230276,5199.999994713645
5169,0.576870348980967,0.7428346147912448,0.029466141451731,0.3403427038663418,0.3441204107962053,0.0,0.0076937851918125,0.0202154927284824,0.3490724477359697,0.457784018297409,9.134120781371808e-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]1,2,2.118962447,1035.0000001174205
5170,0.9956560358353468,0.7311700963995337,0.0,0.1140368412216767,0.3759642541347249,0.0108623524961243,0.1358735206454686,6.257541731269304e-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)cc1,2,2.552013239,500.000000531413
5171,0.4395856391741268,0.7042522008949745,0.016017735901344,0.2809040709720293,0.3800269751220231,0.0252681807945478,0.0070716653741857,0.0232360061678245,0.3524254227244769,0.2612438304102056,0.0951106864798923,1.0,0.4492612837256907,0.3610145229851356,0.092547113348764,0.9684473528230192,0.0,0.6903022602870545,0.0145327849715342,0.0289035036829259,0.7113708988285001,0.0,0.0114472573487156,0.0417155191492047,,0.0,0.0347445623244567,0.488260870294016,0.0,CCCCCCCCC(O)CCO,3,1.274832262,10001.000008325122
5172,0.4395924163455278,0.753519807537863,0.016017735901344,0.1188480519577136,0.456454073439449,0.0252681807945478,0.1356457821245978,0.0103867997195363,0.3543510384160125,0.3620277180044124,0.034971913519203,1.0,0.6694694772222763,0.3572077546224345,0.2871385465820377,0.8492511526699896,0.0,0.6120230963670945,0.023620265440635,0.0439456013476431,0.7124185599452931,0.0362110552496854,0.0302856138468329,0.1465506508369522,0.1402143802641753,0.0090689721554932,0.2040105817910136,0.4882607460999748,0.0,Cc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2O)c1O,0,5.38467179,1.3000000004224799
5173,0.4400879864909737,0.9374659093960304,0.00730814149132,0.2481176007241023,0.3909756222219459,0.023439002723562,0.0081543086652468,0.025760988313889,0.3544888466895578,0.2831446484094019,0.0764362752490004,1.0,0.4720202803063509,0.359936146385133,0.1209957500234507,0.9631482387395968,0.0,0.4945258550105739,0.0066306280418814,0.081496275286163,0.8535195497655509,0.0327040411365403,0.0132505839659806,0.0644933791584424,0.0072535438822354,0.0181379443109865,0.0347622238239117,0.4881905809408751,0.0,CC(C)(C1CCCO1)C1CCCO1,2,2.204778007,1149.9999987047077
5174,0.57324711203749,0.7395709601826661,0.0103010748431283,0.2964753587088601,0.3209050782801613,0.0,0.0660676196215716,6.257541731269304e-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,2,2.005445965,1599.9999987935723
5175,0.5818331352080992,0.7570894166761748,0.0421663136641659,0.2823955315989189,0.4356343985224585,0.036995677846116,0.0110417309135222,0.0151784905439973,0.3468508864242003,0.4984897797069036,0.038731355634728,1.0,0.6857472337599446,0.3571478541870473,0.2102943993913034,0.9495887201822618,0.021125715524592,0.524597012689427,0.0382572152080601,0.0508776311414073,0.9953573480041372,0.0133433494875158,0.0420392475989364,0.0979184286846138,0.0790736641433735,0.0045344860777466,0.0349789679988472,0.4852275401721313,0.1484511758127557,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,3.812398399,36.99999999638399
5176,0.4450248989476817,0.9368157216710468,0.0942576060492091,0.253097103098765,0.6163771504071466,0.2238120631769907,0.0068532879239616,0.1237746773371619,0.3468281044179025,0.4496542660885553,0.1626933351174754,1.0,0.5962623578719878,0.3613681780780246,0.1887109434455584,0.9698754377304905,0.1214726157339708,0.4127397472712163,0.085519297426411,0.2423173469430949,0.8591231909336342,0.0573148745997443,0.1192327527831014,0.1343113764838465,0.3487692005530841,0.0282641158685222,0.0349951452667369,0.4878629660272348,0.0,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,3,1.956548112,7499.99999987006
5177,0.5732470763193993,0.7395709601826668,0.0103010748431283,0.2928141413162559,0.3209050782801613,0.0,0.0660853035000023,6.257541731269304e-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)c1,2,2.453691092,569.9999995484665
5178,0.996523429971665,0.9361823302065366,0.0275381539618757,0.2750034762488718,0.4738600398106694,0.0697174318075958,0.01116579407406,0.0164210811358595,0.3472804536587961,0.473382145062152,0.009205005846731,1.0,0.7234027488691979,0.3572156354117437,0.2714723134708588,0.9499334058042228,0.0232846357662401,0.5866308316423419,0.0249851834557568,0.024880933399369,0.9966177294171538,0.0226121039630577,0.0409935633042,0.1792881140805199,0.0759076061529797,0.0112819549522427,0.0608763380632137,0.4131883110770654,0.0616919851605102,O=C(O)c1ccccc1Nc1ccc(O)c(C(F)(F)F)c1,2,1.929027519,3500.0000032514727
5179,0.9956567916373829,0.7527206156312803,0.0382628318058552,0.2969578912237759,0.5506097480192043,0.0699582710888287,0.066027591804445,0.0424196177918186,0.3526349416244437,0.4704070245256728,9.134120781371808e-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,2,2.117586601,3500.000001232653
5180,0.442270949909622,0.7283111021749689,0.0104119242265286,0.2833733360955033,0.385658301451532,0.0235816948864559,0.0109965699565808,0.0127756549743119,0.3473414318833926,0.3916904706485385,0.0292568759261472,1.0,0.5055086404785324,0.3572089873999071,0.1794735031880835,0.9498621826994736,0.0,0.4106736187180586,0.0094466694204486,0.0561790697707233,0.8565175767527395,0.0051802694592421,0.012059233889141,0.087452212851544,0.0190096627068851,0.0069812980203296,0.0348392914692658,0.487954335322617,0.0,CC(=O)OCC(C)c1ccccc1,2,1.617514788,4300.000002158558
5181,0.4415021239948666,0.937417035162312,0.0104119242265286,0.0264013526508073,0.269394874682415,0.02248664393561,0.1360845169104768,0.0067413735579888,0.3494554037417816,0.4619594501553031,0.0103079165089854,0.8526593491917837,0.8251502353676875,0.3637467160347699,0.2560812696774876,0.8692883596841389,0.0060291741065601,0.5505026496806721,0.012970313033171,0.0,0.8541543809164115,0.0,0.0296972905370148,,,0.0,0.2040530201637737,0.4881490377398066,0.0,CCOP(=O)(Cl)Cl,1,2.8696050310000003,220.00000007720993
5182,0.5750396145554297,0.9354317069290504,0.0238642886834656,0.2683581334483498,0.4384814836254649,0.047792594482617,0.010705014382521,0.0243492059905589,0.3523467217581913,0.4454134356692277,0.0385383564146769,1.0,0.6134713184490088,0.357437514416856,0.1933146169834907,0.950863450155553,0.0117829010297151,0.4191637740284135,0.0216519099872487,0.0892110561910634,0.8549556950766253,0.0517488247778285,0.0321814899031533,0.078207522303575,0.0456588129002588,0.0178620552442614,0.0348011129786061,0.4881101898103782,0.0680722664881852,CCC1(C)Oc2cccc(O/C(O)=N/C)c2O1,0,3.977275365,25.00000000040114
5183,0.5751723887144682,0.7732247039832897,0.0227755893822126,0.2969423482185399,0.5517636429504893,0.0471633897729119,0.0660684132818461,0.023872337137212,0.3488882629702936,0.4087958824848202,0.0197823962175663,1.0,0.6302672251816739,0.3566199823970824,0.2808597359890063,0.946982391242964,0.0059250464290919,0.3751383254650795,0.0206641403710421,0.0947845238820134,0.8566942834296872,0.0783446714432806,0.0441606338726798,0.3792178681771164,0.2059431832838174,0.0377800004231089,0.2040105875734951,0.4879093135929516,0.044165282870175,COc1ccc2c(c1)c(CC(=O)Oc1ccccc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.489,151.8999190309249
5184,0.5770284545676401,0.7624075324771258,0.0460895900552267,0.2608298851305718,0.4603069499883034,0.0496217725536028,0.1358652818891962,0.0604704356288575,0.3490606731968015,0.4177011868155332,0.0363019469481683,1.0,0.7710847534625187,0.3599364170227113,0.2330403334622047,0.8451404122655327,0.0243578522668196,0.502328513132607,0.0533431511646701,0.0,0.8534807519853747,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.033318868715455,0.1745121611369772,0.4882020236230582,0.2760373079498575,OC[C@H]1OC(n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O,2,2.5,899.0260519528899
5185,0.4423151950208184,0.7516513491496392,0.0215245749124091,0.3297511238471023,0.491787173779498,0.0363584774466237,0.0120149445450329,0.0171051647851753,0.347299464219525,0.4263082492464584,9.134120781371808e-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)cc1,2,1.994332811,3062.9999983163843
5186,0.5741333836721101,0.93637939849432,0.0379817494408044,0.1159546253645258,0.5131451017264645,0.0599401723330797,0.1356454930532771,0.0572802464462035,0.3471997420696888,0.4288702898536373,0.0532892726845338,1.0,0.7688597111393486,0.3574575817509467,0.2620707803718359,0.849347737276403,0.0396917525725229,0.3913816570310625,0.043548068461414,0.0473059524210538,0.856046572353249,0.1464903903387318,0.0625179316490402,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.2040106157581213,0.4878991652949968,0.1025717652650599,CC1(C)SC2C(NC(=O)COc3ccc(Cl)c(Cl)c3)C(=O)N2C1C(=O)O,2,2.2245703530000003,2499.999999072998
5187,0.4427593846639583,0.939629215926126,0.0135157069617371,0.0309929777554444,0.2082782778593159,0.0208265225705754,0.1360015670366737,0.0212197274265358,0.3447212664488382,0.3622939113284538,9.134120781371808e-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,2,1.345260022,4250.999999753357
5188,0.5742821378474441,0.7554612882436532,0.0129772956709356,0.2743223934819959,0.5324818399228793,0.0235816948864559,0.011253156565099,0.0446384738265778,0.3491325226896999,0.3538358142067661,0.0569382194592989,1.0,0.5217824418687322,0.357207011272832,0.1789010251919554,0.949862363959352,0.0,0.3802643835751235,0.0117742138251827,0.1118918561079073,0.8556664246128508,0.044659209222798,0.0271802474373127,0.2681097578661345,0.0455658036793686,0.0323505142534753,0.0348069157886051,0.4880099278801527,0.0940582682407482,CN1C(=O)CCc2c(OCCCN3CCC(Cc4ccccc4)CC3)cccc21,2,2.593887237,1000.0000005382607
5189,0.5956284356664894,0.5357948917192041,0.0113541439854312,0.423379194877258,0.211111965644261,0.0,0.0075640583446635,0.0103709377474063,0.6276019049183381,0.3160029502559565,9.134120781371808e-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]c1,2,1.769679809,1156.9999997316977
5190,0.5764972714274397,0.7691216898626729,0.0136067618123874,0.3067753821236152,0.4383756358885875,0.0,0.0095900997007654,0.009549401089319,0.3491037530380049,0.4141652940236656,0.0591645062370716,1.0,0.5473738166544462,0.3584529692245484,0.1816502330116902,0.9563549750750748,0.0,0.4662120399739923,0.0123453242578258,0.074157852501456,0.8556885107987019,0.0295822968370613,0.0201308332609282,0.1273442276911166,0.071686106072974,0.0074038887300405,0.0348054092344945,0.4880198836158828,0.1570100082785586,CCCCc1c(C)nc2cccc(C)n2c1=O,2,2.320921996,1099.9999996440847
5191,0.6024023441413664,0.7358075392982446,0.0317187592786872,0.2900094463917557,0.443639638126041,0.0354438884111308,0.0106942036527417,0.0322994314957356,0.3472780482776401,0.4142047741490614,0.0192231771562905,1.0,0.6533954572962782,0.3574390298205558,0.1988123696685884,0.9509915784131936,0.0118604256569319,0.3751199993643078,0.0287782187819902,0.0308318529378149,0.8558470469451908,0.0103605389184842,0.0373329317767034,0.084368598987593,0.0466451245037715,0.0060459814369954,0.0348179894657106,0.4879712934632143,0.2052137679086249,CNC(=O)C(N=Nc1ccc(OC)cc1)C(C)=O,2,1.852601969,3500.000002725851
5192,0.5744313128599556,0.7422704487557037,0.120762485401532,0.2577855823431676,0.6611352141697759,0.1570107189853822,0.0079270709835942,0.1313395308259043,0.3468357563808096,0.4241915791662431,0.3208919685794888,1.0,0.5870107483196524,0.3608989960508153,0.1366856694975791,0.9679079606351456,0.096266252702105,0.5137753461840083,0.10956699771915,0.1151004575938999,0.8568472920846804,0.0164348911815596,0.1158092104596343,0.0,0.283777384740097,0.0057002059640366,0.0349107964836065,0.487881221119724,0.117625834481045,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,2,3.169834057,600.000000560595
5193,0.4394218353638732,0.5118970665254831,0.008008867950672,0.2996176809137759,0.364918723312859,0.0126340903972739,0.0084841997956047,0.0119034857091006,0.3417789599896291,0.2294442312931562,0.0758871788764607,1.0,0.4219174326533594,0.3595032425458401,0.1005285666929681,0.9610843198368634,0.0,0.6684168889529261,0.0072663924857671,0.0289035036829259,0.7110140412413488,0.0,0.0056714157940759,,,0.0,0.0347353084725592,0.4883122637924935,0.0,C=CCCCCCCCCCO,3,1.356143184,7499.999995831731
5194,0.5815805050171174,0.7296228329030732,0.02184128743641,0.3486042253826844,0.4258250869426001,0.012180793724421,0.0109053986498799,0.0050394769050991,0.3473806244865735,0.4233030714459194,9.134120781371808e-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)cc1,3,1.431047622,7939.999996142761
5195,0.5740555589696308,0.7498320417670117,0.0228072606346127,0.2869656838274767,0.4766691887964263,0.0363584774466237,0.0113472071120421,0.017230448603264,0.347260480185295,0.4042294834429824,0.0286976568648714,1.0,0.576645844823063,0.357073369385371,0.2427380645289307,0.9491770705206368,0.0117990747112911,0.5203807660166375,0.02069287548715,0.0492196822288101,0.8558343065631117,0.0532647344780415,0.0247212228292393,0.2412927975067115,0.09109523229289,0.029840713139636,0.0348431397180756,0.4879123559405762,0.0672250873121265,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1,3.524907428,84.00000009513545
5196,0.5749792989046736,0.7080433500826457,0.0188166828322017,0.2700736308440604,0.3393856085403106,0.0126340903972739,0.1358644352205917,0.0421233737854484,0.3491403077755879,0.3116065334549795,9.134120781371808e-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)NC1,2,1.66337781,3499.9999970501935
5197,0.5958574066828615,0.9378618264432108,0.021120766444308,0.0157231747358805,0.4896212113716169,0.0223844605761725,0.1437063232879281,0.0233071174122857,0.3490398473757529,0.4158505949284447,0.0291962032545843,0.8883287015895743,0.7274862729462219,0.3571413853909147,0.2290070923996235,0.8235013121824885,0.0056513233957859,0.492288186352812,0.043300228084984,0.0508776311414073,0.8557082061581285,0.0188451146673621,0.0531211734980394,0.12388132311008,0.0190096627068851,0.0106088868825269,0.1749161594379177,0.4880011941175703,0.1168519017709623,CCOP(=S)(OCC)SCn1nc(-c2ccccc2)ccc1=O,2,2.8244202030000003,554.9999998504129
5198,0.9978469580161268,0.9756340308097694,0.008008867950672,0.2347479985807204,0.4790653471290379,0.1538446728468906,0.0068816081585684,0.0480819941671422,0.3524239142752436,0.5725691927236293,0.0623755152240347,1.0,0.6446594335616156,0.3611119613707004,0.2607923541844882,0.9688818987091236,0.0484547014495399,0.668876627750852,0.0072663924857671,0.0569930385682876,0.9978098046535344,0.0,0.0788959347228851,,,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,2,2.017153827,3500.000002990304
5199,0.9956567520217184,0.7609211329719268,0.016754092519646,0.2799241016090145,0.5628034416130863,0.0225818538579053,0.0113697331977064,0.0478136464141094,0.3526807818819756,0.367479760400085,0.0470873972207573,1.0,0.571142291268531,0.3572393389180939,0.2055347219254276,0.9499788753312816,0.0,0.3750704319927397,0.0152008764210412,0.1123267443386336,0.9951931322631118,0.0759049632348473,0.0411375754261241,0.375000480198587,0.0717003471059013,0.0450390344518336,0.0608287966659913,0.4132594798403053,0.1605610495026606,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,2,2.253176092,2559.9999982177733
5200,0.576111880150431,0.9349750402692067,0.0091292385043251,0.2660528430432337,0.4848813533381083,0.0114955351320421,0.0121234068779425,0.0256242585493123,0.3534043937947581,0.3522285282824465,0.0285147803335563,1.0,0.490592388517777,0.3565228018807608,0.1939116993412175,0.9465071369887595,0.0,0.2197800333556131,0.0082828972180815,0.0280895348853616,0.995191117369946,0.0216396650564988,0.012589872005117,0.3089575239844535,0.0847490548143754,0.012091962873991,0.0347619307268209,0.487701190327105,0.0599672653173024,C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21,2,2.212202406,1800.000001165862
5201,0.4423803530947658,0.9363695469260236,0.0208238484530572,0.2688123805420715,0.5040483180845313,0.0471633897729119,0.0660275260815952,0.0237754794162236,0.348896729375672,0.438729233889614,0.0582294114244296,1.0,0.5710260068712215,0.3570195684605506,0.2218827192979426,0.9488156422352296,0.0114845687697843,0.3954488388140093,0.0188933388408972,0.0706502983327036,0.8566565600920243,0.0209656213887604,0.0306357992763743,0.2077242233728821,0.0672625408655885,0.012091962873991,0.2040017881747413,0.4879091132541531,0.0,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,2,2.013243019,3500.000000702196
5202,0.574061977629331,0.9378604802998872,0.0184524634296007,0.0145624552499887,0.465808816271077,0.0349166173374361,0.1437324794369898,0.0358073183746784,0.3489242325067528,0.3972928018150354,0.0205244918101572,0.9086490197829676,0.728021465224574,0.3570662153158414,0.2381907459586738,0.8231205381469012,0.0054260711863822,0.5210779064741141,0.0408792945528995,0.0558603632317112,0.8558691553196135,0.0549442366136861,0.0455710820326967,0.1178294552753678,0.0615483608011545,0.022339848892235,0.1749161073344278,0.4879716171930643,0.0692993988183453,CCOP(=S)(CC)SCN1C(=O)c2ccccc2C1=O,0,4.371573145,14.000000002554941
5203,0.3449009293049887,0.9352952563591496,0.0,0.020730873708087,0.367602072439409,0.0,0.6409998548818454,0.0061311122012259,0.3524197259344743,0.4017757827143995,0.0593507101395755,1.0,0.5729638566162372,0.3599379245985221,0.1908712308858665,0.4905700991825702,0.0059586816922515,0.681572971232596,0.0,0.0,0.5707745936056016,0.0,0.0236414959630949,0.0258174941318504,,0.0,0.2040575624954976,0.7901223282538348,0.0,CC(CC(C)(C)C)C[Si](Cl)(Cl)Cl,0,3.995931642,24.999999997298193
5204,0.574343786057905,0.7407765854400487,0.0196242997684039,0.2779780611860296,0.4841435413663502,0.0118621935246749,0.0109377711528355,0.048512137808174,0.3491357340054264,0.3650479206924071,0.0747687407539091,1.0,0.5322372747111155,0.3572406719907393,0.1568468869411405,0.950044328581384,0.0,0.5001362984352411,0.0178049963183132,0.1901781460227334,0.8556562004492599,0.0380839795697085,0.02624104001184,0.205974488175872,0.0404746742252927,0.0486175206376514,0.0348051586870538,0.4880206754840658,0.1740929793949684,CN(C(=O)c1ccc(N)cc1)C1CCN(C2CCCCC2)C1,1,2.8538797860000003,421.9999996779258
5205,0.573597846784675,0.7055447620354305,0.004762564579663,0.2751277304538781,0.4296790385234458,0.0,0.0074812789935794,0.0132945681030514,0.3524254231295928,0.2191666152014384,0.1167534800811477,1.0,0.3964119456831691,0.3607538639988155,0.0856755839901823,0.96724615109567,0.0,0.6561793971751386,0.0043210430847147,0.0,0.5697783987690058,0.0,0.0066683490968668,0.0964423771640257,0.0036267719411177,0.0,0.0174590563661608,0.5356919668736161,0.0738348762306955,CCCCC(CC)CNCC(CC)CCCC,2,2.350634889,1076.9999995560784
5206,0.5890210717246489,0.7107032480899145,0.0150636394227914,0.3158503579561078,0.3385720945021622,0.0,0.0109334038032886,0.006678571760182,0.352709798421431,0.2839069927212557,0.0095658209163945,1.0,0.5152304521268286,0.3572502308422766,0.1594728838508107,0.950065542840268,0.0,0.6018769277622392,0.0136671395987859,0.0286317194552897,0.5753195721498284,0.0063445084526332,0.0118691082824797,0.0573864152797742,,0.0069812980203296,0.0183506442446838,0.5299748113396997,0.2234139242064477,NNCCc1ccccc1,1,2.811951435,210.00000023734987
5207,0.5815822097115848,0.765504335069726,0.0426651358894673,0.2806787189210918,0.506189063402794,0.0593441834973329,0.0113288680588228,0.0314824156852257,0.347205204695664,0.436532899383564,0.0292568759261472,1.0,0.6459135383322876,0.3570298570809493,0.2213141593002026,0.9490333023441532,0.0226109287573403,0.408927166152211,0.0387097932867584,0.100723957336164,0.9952019646341852,0.0233419171272157,0.0487594930139259,0.1302333100711049,0.2378485177258093,0.0099729615734309,0.0349654092775613,0.4852840345756123,0.1007929967214815,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],2,2.530050503,1021.9999996650837
5208,0.4409143947411691,0.9359838041332244,0.0219244244739602,0.0268549208851906,0.5181899379138508,0.0657024352658235,0.6410020747136731,0.0695668551374082,0.3524254225862394,0.5174954772814397,0.0981769284689937,1.0,0.6012473482652141,0.3627423900186604,0.1481830984318485,0.4907662784578276,0.0174783109829001,0.4847168247011755,0.0380668450638458,0.276638597888813,0.8544165725877494,0.0,0.0679278193623052,,,0.0,0.1753677756750982,0.4882145432447593,0.0,CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,2,2.228299396,2806.9999998127473
5209,0.1393859305150293,0.7107030711563137,0.0,0.3289015241512045,0.3198848875664945,0.0,0.0109895413262899,6.257541731269304e-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=CCc1ccccc1,3,1.329030546,5540.0000005570855
5210,0.9969988071019616,0.9664198501677848,0.008008867950672,0.243434519425161,0.3709570053518666,0.0886705578701444,0.0058577671372466,0.0301210057575878,0.3524225241663704,0.554950468353794,0.0266834177142201,1.0,0.680567553893885,0.361961171844375,0.2471289917189196,0.9729986185325136,0.0244456350320701,0.674512007365719,0.0072663924857671,0.0,0.9970233733992914,0.0,0.0446909704034285,,,0.0,0.0609052036871453,0.4130646999416915,0.0,OCC(F)(F)C(F)(F)C(F)(F)F,2,1.741238443,3630.0000035030102
5211,0.577026077944965,0.7502521059948057,0.0386349690215562,0.2753884283150831,0.6022122122511685,0.0487071835181099,0.0118831415193744,0.0517082904325541,0.3524354200920619,0.3887729263216934,0.1082956441514275,1.0,0.5421213196689184,0.3568359886804745,0.1844722908203392,0.9480744148382582,0.0060587090966886,0.3835873572851437,0.0350532497620372,0.1041198836537742,0.8536656763629816,0.0548590498064062,0.0461796885030404,0.4554420273868273,0.26334421232375,0.01814138113283,0.034775104060159,0.4881905605913894,0.091794711507948,CCCCC(CC)COCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1,2,2.326753414,2751.000001494771
5212,0.5747148936435058,0.758159742988287,0.0302500049486331,0.0576674769940947,0.4008254233128437,0.0365321668682337,0.1357078514038878,0.0263511992695969,0.3524378737449922,0.3866900839497553,0.0285457793169482,1.0,0.6782216227165012,0.3578690986643161,0.1935154979966075,0.8484662899170626,0.0110929921398446,0.260950863702683,0.0274456277724897,0.0757871829774148,0.994883886663922,0.0166750357136659,0.0305418525343384,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.1745091618833453,0.4882608466910073,0.089176356499692,Cc1ncc(C[S+](C)[O-])c(CO)c1O,3,1.457930317,7500.000001947473
5213,0.4426008002197215,0.936354427299096,0.0208238484530572,0.2511941123585055,0.4603077408906787,0.0471633897729119,0.0081030086872806,0.0249803446982472,0.3488673964217297,0.3962966053898918,0.0908308759194475,1.0,0.4908918381362361,0.3599974174509303,0.1199112310500833,0.963434186243061,0.0053748415262029,0.4112629975801251,0.0188933388408972,0.0236892679203112,0.8568516066410388,0.0,0.0245910706201601,0.0258710025613917,0.0636614842526355,0.0,0.034857784571122,0.4878635305512823,0.0,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,2,1.951841232,3199.999997280194
5214,0.4422530881516961,0.9349720196456244,0.0147667214315406,0.2631023733329986,0.3797790296046279,0.0244962839219488,0.008026474148455,0.0112589689847476,0.3472787090950141,0.3932405405373113,0.0875879453628142,1.0,0.4605344185908996,0.3600338226420606,0.105958613495402,0.9636790081841377,0.0059250464290919,0.5803243527519226,0.013397747885275,0.0280895348853616,0.8556538444690552,0.0,0.01123459281817,0.0258710025613917,,0.0,0.0348385545195658,0.4879530006890027,0.0,CC(C)(C)CCCCCCC(=O)O,2,1.955070882,2065.9999989202715
5215,0.4414131400550463,0.93771557485665,0.0147667214315406,0.2423835587864965,0.4880470001897867,0.0244962839219488,0.0102109288181968,0.0172412916764642,0.3491140926606691,0.3162221613040743,0.1053272617810641,1.0,0.4554610625132194,0.3581672117365901,0.1478628340466581,0.9544896456276316,0.0,0.5261737950592522,0.013397747885275,0.0280895348853616,0.8556393618712148,0.0912791040724308,0.0118087410009458,0.3224396589606677,0.141336270972714,0.0809396795691042,0.0348063285544808,0.4880126136040257,0.0,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O,3,1.4806216490000002,10000.999995100206
5216,0.4407975886653621,0.7407920673230634,0.0109622122369801,0.2694762608476044,0.4034817619602315,0.035158504085343,0.1358646862119779,0.0187138612603096,0.349160452129257,0.4553197425876912,0.0103079165089854,1.0,0.6307282933611545,0.3572510210213037,0.2453057120935523,0.845261737117957,0.0,0.3914656420849638,0.0214723155115748,0.024338748829441,0.8542485628098113,0.0265030687965787,0.0257863108529124,0.1164058585191087,0.0426752498792811,0.0126407582727362,0.1745121565314683,0.4881489596130998,0.0,CCOC(=S)c1ccc2c(c1)OCO2,2,2.258286278,1159.9999989424023
5217,0.5755021130992348,0.7126710428631978,0.0096557730754765,0.1184675119574894,0.4018340822884895,0.0,0.2091795310313342,0.0177179472771652,0.3548193369054397,0.3067604471577108,0.0097486974477096,1.0,0.6675011963540384,0.3572727442261391,0.2555550043654257,0.8493950302940031,0.0,0.5397860391159977,0.0178480989924749,0.0733661179197983,0.7164351262291101,0.0188507852378826,0.0259054344400493,0.1065628360158975,0.011514283189158,0.0209478233058452,0.5908965424825425,0.5353030260922971,0.1802154332802989,Brc1ccc(CNC2=NCCS2)cc1,1,3.530172474,79.99999997709254
5218,0.4422711820561127,0.745598949954827,0.0227755893822126,0.3355300461333944,0.3401581854073326,0.0371303743192227,0.0109154473087964,0.0164210811358595,0.3473626057639627,0.4333390613875926,9.134120781371808e-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,2,2.043352845,1250.0000008011882
5219,0.5741131098621264,0.9409861943096974,0.0299728814901324,0.0309084132357276,0.4797227208986478,0.0444082174570313,0.1359830823439639,0.0594717623528826,0.3456647667272399,0.4019161019774595,0.0277482026646801,1.0,0.6390914551634904,0.3572504050480905,0.1673078867542971,0.8447494429320958,0.0097643157379881,0.3763857929918484,0.0302041989188412,0.0846309094672426,0.8557508862694237,0.0106740152413517,0.0441888708343527,0.1129203742244124,0.0479013483916122,0.0052359735152472,0.1745503900480505,0.4879305448395715,0.1166936223457532,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,2,1.831602748,4839.999999693228
5220,0.9956565153640976,0.7556675758175277,0.0303608543320334,0.2935571584271195,0.5079292804887305,0.0353586364180732,0.0660274934380231,0.0298817125794776,0.3252466573132812,0.4279407557057736,0.0187556297499695,1.0,0.7127296208931022,0.3569943879988915,0.2854598892560393,0.948828016826728,0.0178191960695938,0.5010748584785427,0.027546200678867,0.1241629511873624,0.9951933663445598,0.0267467074888408,0.0435807490122687,0.2891942820466155,0.1603282347375736,0.0112819549522427,0.2040017882952033,0.4132595276167498,0.150229832690827,N#CCCN1c2ccc(Cl)cc2C(c2ccccc2F)=NC(=O)C1O,2,2.009538304,3500.0000032102334
5221,0.4394259807081158,0.9349707934160894,0.008008867950672,0.2658846706311749,0.269394874682415,0.0126340903972739,0.00713875664727,0.0108867060429725,0.3524437865333858,0.2395642958868211,0.0579548632381597,1.0,0.4346989114008482,0.3607943183950741,0.0815295998548637,0.9672853088655504,0.0055595223406923,0.6734238071059602,0.0072663924857671,0.0,0.7121577568373543,0.0,0.0055283033606053,,,0.0,0.0347353624338791,0.4883123022637301,0.0,CCCC(C)(C)O,2,2.31,500.44130426609706
5222,0.5742302271114463,0.7615042879248597,0.0049367564678635,0.2903248633453816,0.5331444211817717,0.011719501361781,0.0660248733780942,0.0385033952174417,0.3524242061989894,0.3416357058853592,0.0095658209163945,1.0,0.517234498940733,0.3563654246964743,0.2120025468465194,0.9457313621300912,0.0,0.3813988885430575,0.0044790862233077,0.0543553061850318,0.8535999457691691,0.0197704806794818,0.0190886810139092,0.4019188074942814,0.0947899944149648,0.0200085774776548,0.2040017885199151,0.4882402150556627,0.0429100725350959,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,2,2.378043951,1699.9999981084604
5223,0.5748305414962209,0.7288377880706216,0.007668401987371,0.3024891617362114,0.4838603011154778,0.0,0.0107228386063679,0.0365180355621136,0.6191421940699101,0.3158984179941203,0.0381721365734523,1.0,0.4933529324880392,0.3574510952656786,0.1754860019285554,0.9510923022654224,0.0,0.4809098402782898,0.0069574899876079,0.1092540576284812,0.7152161598067556,0.0178692863645086,0.0215991400080586,0.1260318082501865,0.0048356959214902,0.0295961530426624,0.0175739182172875,0.5354034547580876,0.1848016837199586,c1ccc(N(CCN2CCCCC2)Cc2ccccn2)cc1,2,2.601222875,739.999999559748
5224,0.5882354482804619,0.7534087858342302,0.0160810784061442,0.2806714999827526,0.4939238768676514,0.0237243870493498,0.0109158384824403,0.0120055346543455,0.348924938129921,0.4009156704290083,0.038731355634728,1.0,0.5635011577826532,0.35745044824576,0.2141189038628019,0.9510910306578708,0.0058740282821991,0.5283577628341368,0.0145902552037499,0.0,0.8558379570963591,0.0555133493717048,0.027068785030139,0.2356351338659594,0.0680315886193951,0.0298188204810824,0.0348149695258332,0.4879708987326777,0.123656168414091,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1,3.0999215280000003,245.00000002540224
5225,0.4414133136549762,0.9579144575186418,0.0147667214315406,0.2384025977916233,0.4879301783496206,0.0244962839219488,0.0108050461321728,0.0167329018434002,0.3491027195073878,0.3372468128714813,0.0958527820724832,1.0,0.460981492267459,0.3575802290751351,0.1594635129772204,0.9516109996095876,0.0055595223406923,0.5322552127596636,0.013397747885275,0.0236892679203112,0.855641032502222,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0833936787095341,0.0348063319802931,0.4880126070843246,0.0,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,2,2.477760644,1000.0000008171362
5226,0.4413976382288496,0.7265029731343465,0.0067578534808685,0.289088221791073,0.2934762985034055,0.0118621935246749,0.0072478192812872,0.0059087712177403,0.3490471277750185,0.2911740641561436,0.0496900265284907,1.0,0.4455320945244301,0.3607002560507557,0.103669916082806,0.9666692096980076,0.0,0.5203306286678959,0.0061313553995079,0.0539789362881981,0.8556382543570746,0.0,0.0056965020787201,0.0277427029091172,0.0145070877644708,0.0,0.0348050283403123,0.4880212247868379,0.0,CCCC(=O)C(C)C,2,1.539,3300.809544075489
5227,0.5756251831192183,0.7291369077674345,0.0061758942180169,0.3032027676812646,0.3594896618031973,0.0,0.0064938226148334,0.0307629506335071,0.6518034486060751,0.2677950297902078,0.0474637397507181,1.0,0.4885847442194082,0.3614297591071507,0.1299408683228828,0.9705892321142174,0.0,0.4714303614989975,0.0056033476410265,0.1139846932512308,0.7179152361225021,0.0155408083777263,0.014189449709477,0.0483658260921262,,0.0076952780514495,0.017649838738082,0.5352825363627485,0.2428091300294995,C1CCC2=NCCCN2CC1,1,2.531253614,447.9999999667141
5228,0.4413918688778759,0.7100019274262425,0.0067578534808685,0.2848563004368676,0.3327143809122251,0.0118621935246749,0.0095465454173546,0.0064171610508044,0.3418038176284478,0.3167143539212158,0.0496900265284907,1.0,0.4448694091230672,0.3585167088888775,0.120525499581774,0.9562584827219296,0.0,0.5333070280061531,0.0061313553995079,0.0258894014028364,0.8546101023772636,0.0,0.005639511918522,0.0539591394899582,0.0036267719411177,0.0,0.0348049503586177,0.4880212619285258,0.0,CC(C)=CCCC(C)C=O,3,1.271767282,7500.000006989424
5229,0.4407187106727186,0.9369140334932928,0.00730814149132,0.2615622977322991,0.3453844135282763,0.023439002723562,0.0071878135179394,0.0182534961229803,0.3552365647367284,0.302940320289865,0.0657521525415077,1.0,0.499055807033069,0.3608180699824416,0.1308306214778949,0.967365510797916,0.0,0.5127556880682166,0.0066306280418814,0.0280895348853616,0.8546649822984861,0.0640486497224856,0.0133129263932513,,,0.0297483958474466,0.0347841053603387,0.4882026750586196,0.0,CC12CCCC(C)(OC1)O2,2,1.935,1651.5566999086905
5230,0.583138559082583,0.709120312660369,0.062198380807221,0.2831954489199476,0.4079868042856711,0.0736606268302795,0.0050552545536445,0.035016541294252,0.3468281064868616,0.3958235327928958,0.0090982735100735,1.0,0.716817895429796,0.3626748958841579,0.2304140904040004,0.9763438560221022,0.0343212151394748,0.5582218756458848,0.0564321761462617,0.0,0.9955179809715876,0.0,0.0731518197627497,0.0258174941318504,,0.0,0.0350680338379048,0.4847037952459313,0.2492165337451474,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],1,2.689670467,464.00000051378726
5231,0.9958082335339932,0.7561221217739775,0.0170589283239969,0.3265924689180147,0.3578265448201627,0.0335868985169236,0.0109237629420967,0.006034055035829,0.3473437638578511,0.4086868630340534,9.134120781371808e-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,2,1.89216924,2014.0000005670217
5232,0.5741412079242123,0.7520131501594329,0.0160494071537441,0.1188477489286137,0.4598345411836112,0.0244962839219488,0.1356457549978283,0.0183833551606811,0.3473408763483931,0.4018631098653149,0.0240132426254404,1.0,0.6245996058578837,0.3572224426940413,0.2608136744483689,0.8492508906734636,0.0059250464290919,0.4895158643991247,0.0236490005567428,0.0736649549742496,0.8556547018281762,0.0365896987643756,0.0255019748885162,0.2067769400928291,0.0759076061529797,0.0187328758866676,0.1745016989657796,0.4879528504342852,0.0718111002797554,CN1c2ccccc2Sc2ccc(CC(=O)O)cc21,1,2.738910222,495.00000032211665
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5238,0.4436231702852586,0.9393058677233476,0.0317860606900374,0.0301381350844834,0.4321887877280697,0.0780227076617841,0.1358049125469533,0.0267777679800171,0.3514501578152767,0.5457549661325957,0.0409576424125007,0.6420025411166796,0.6388661691150895,0.3637467080888567,0.1416717757522582,0.8694346065105917,0.015529392925784,0.5590931245982531,0.0358865681291643,0.0,0.8556589407299767,0.0,0.0589654976476268,,,0.0,0.1650971877453449,0.4879882917550491,0.0,CCOP(=O)(OCC)OP(=O)(OCC)OCC,0,5.5934492260000015,0.7400000002944268
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5240,0.5740468952923397,0.7290311197183706,0.0198182861893545,0.2830923439996902,0.4705753185120251,0.0468780054471241,0.0107005802103343,0.0585209855885921,0.6466386429079906,0.3539811411266929,0.0271121381145933,1.0,0.5876885615697265,0.3574384050417325,0.1877769450566891,0.9509903071367224,0.0,0.3832168895252174,0.0179809989044736,0.0821443723099485,0.853945110861029,0.0536078590935258,0.0329806467263294,0.1921001771324511,0.0306359858606255,0.0389764687520335,0.0347826351289124,0.4881901894949714,0.0693212938042697,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,2,2.427202435,1037.0000003287817
5241,0.5751458943098589,0.941015662081838,0.0421306835052158,0.03221130049449,0.4167523579601655,0.043019008566443,0.1359166061839427,0.0182125365278415,0.3457599951342334,0.4673618508780663,0.0073150520623366,1.0,0.8802433404496087,0.3573852309961335,0.3252674517818875,0.8461932250998275,0.0149022933171229,0.4151428924291126,0.0412348916147339,0.0219728006738215,0.8558209923303421,0.0379012394496914,0.0492160120946683,0.0703616016236294,0.071686106072974,0.0127538479988226,0.2040017868207677,0.4879025362688569,0.1582489372848561,Nc1nc2cc(Cl)cc(S(=O)(=O)O)c2o1,2,2.395583224,999.9999993271271
5242,0.4423103460498385,0.7079046841058326,0.0264296601278726,0.2711860540481135,0.3333441813002484,0.0488498756810038,0.1355728166378952,0.0417645593746781,0.3490173556676074,0.4049359461577886,0.0090982735100735,1.0,0.6548548166397729,0.3626616656208916,0.1667417255337726,0.8507846376107205,0.0185416513784654,0.4146561393936272,0.0379159857042797,0.0,0.8565178620035729,0.0,0.0291826136625983,0.043468736018178,0.0048356959214902,0.0,0.1744982629482083,0.4879329500545312,0.0,O=C(CS)OCC(O)CO,1,2.9850973460000003,172.00000013546588
5243,0.5735975649482097,0.7067546173837602,0.0084166353253231,0.2871201519307395,0.2987700250050758,0.011719501361781,0.0054445312850611,0.0256353847182755,0.3545334586625918,0.2675249071713869,0.0385383564146769,1.0,0.5311407948452007,0.3623648076557529,0.1041398126835463,0.9749594115155454,0.0,0.4974437484412154,0.0076363571056554,0.0572634389105794,0.8534763708700943,0.0146520146520146,0.0130755824958111,0.0298114743736508,0.0072535438822354,0.0074047847574889,0.0347525957013067,0.4882404129588553,0.1542342027075075,CC1CNCC(C)O1,2,1.684785035,2379.9999977395214
5244,0.5741470396719806,0.7268792828802721,0.0116946099487321,0.3204361721673254,0.2764992474443263,0.0235816948864559,0.003594168249324,0.0315945667567345,0.3491357894269352,0.4593152558662858,9.134120781371808e-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,3,1.083,8351.656689200065
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5248,0.5744844008360321,0.9422871153181755,0.0173637641283477,0.0312204217224918,0.5403611408535971,0.0208265225705754,0.1359188724372908,0.0772837100345891,0.3467968430835673,0.4117769804445097,0.0312369534799633,1.0,0.6168722376246184,0.3566308122553668,0.2040135045692354,0.846393108307031,0.0099489743934044,0.5336270373129128,0.0278515112875127,0.2476554051885131,0.8550262106309704,0.0466891414601171,0.0466597258265869,0.2930867252156751,0.1055262482315027,0.0304951043910097,0.174551630149175,0.487990471713106,0.1311901558859886,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,2,2.789696242,720.0000005241142
5249,0.4400425518825228,0.934969698303022,0.00365407074566,0.2704799466749486,0.2419520091259402,0.011719501361781,0.0067716785143288,0.0129117818656008,0.3522354774096073,0.2370043576331614,0.0390059038209979,1.0,0.4422781940653091,0.361091481116857,0.0793229621398524,0.9687240227412643,0.0,0.4870873455594066,0.0033153140209407,0.0311036371654511,0.8535832637615691,0.0,0.0059657697674426,,,0.0,0.0347571380571933,0.4882213747838612,0.0,COC(C)(C)C,2,1.362590877,3825.0000012832757
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5251,0.9956558155936552,0.7311921037640834,0.0104119242265286,0.322477202497928,0.4561676663109086,0.0344440473825803,0.0117819615690301,0.0195228991380254,0.3491387598659155,0.3990520542920364,0.0095658209163945,1.0,0.5543853131158842,0.3566316870279594,0.228551863359837,0.9470383995409712,0.0125501492673983,0.4140952822624303,0.0094466694204486,0.0,0.99496116223634,0.0145902112202397,0.0180256132756729,0.2017398005829107,0.0290743092878209,0.0130272794573251,0.0608287572400661,0.4132596253522533,0.0,O=C(Cc1ccc(-c2ccccc2)cc1)OCCF,0,4.633959705,5.9999999962192145
5252,0.4423640066085161,0.7399262112132274,0.0375423108137532,0.2614391047917011,0.5023875015157735,0.0616266582411716,0.0093827813992962,0.0397702057026231,0.3472332718721023,0.3936357230596035,0.1325410579078948,1.0,0.5023208548752465,0.3589256392588263,0.1354574818286629,0.9582243781199724,0.0180424646224692,0.5217218909817308,0.0340618882563172,0.1079578725763962,0.8558233403498281,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0316912782441449,0.0348476663114776,0.4879074303700076,0.0,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,1,3.1916654660000003,228.0000000282375
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5254,0.595986067368018,0.7617084479767806,0.0181238741859498,0.2980668563413335,0.5139474640370407,0.0,0.0660275068051443,0.0524313446350253,0.3491293195943422,0.4545098796091919,0.0192231771562905,1.0,0.6303965756150663,0.3574483813716237,0.2143207380876789,0.9509293056626684,0.0,0.4762199706271335,0.0164436701927048,0.2457537361234616,0.8557102284101051,0.0657486556387411,0.0484196901318419,0.1622263279320309,0.014462790106807,0.0333846199321286,0.2040017885067464,0.4880186250565624,0.2649242501099508,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,2,2.731544389,689.9999996331728
5255,0.5757136963222733,0.7399997162210146,0.0213503830242087,0.3364724895915902,0.4343989169968746,0.0235816948864559,0.0109723201136371,0.0389560752001752,0.3490020336854031,0.4636624011697614,0.0103079165089854,1.0,0.6156119550299857,0.3571933258182061,0.176056462230896,0.9497989571178356,0.006048062309157,0.4619422668810008,0.0193710601461898,0.0924955588134447,0.8566163879254787,0.0144410045370474,0.031820213916537,0.092793783875152,0.0349164124699611,0.0052359735152472,0.034839447738004,0.4879538023102525,0.2149842355332011,CNC(=O)Oc1ccc(/N=C/N(C)C)c(C)c1,0,4.513999999999999,7.204401904227794
5256,0.9962747197640888,0.7621084202836448,0.0,0.3208871615565549,0.3579782619818704,0.0543117624806218,0.0107136870384492,6.257541731269304e-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,2,1.681406651,3500.0000031194318
5257,0.5744170187732498,0.9363680800466152,0.0797521724499693,0.2525722123008926,0.6650906096533684,0.1789643640218758,0.0099443785738208,0.1843904885537364,0.3417062082220931,0.4125899572433513,0.2909447810708093,1.0,0.560231425821506,0.3583312002255855,0.1435366247148669,0.9553402088683052,0.1085979483437605,0.4120661623307382,0.0723586142490256,0.1720934961621875,0.8572773409467701,0.0494918160108515,0.1086916520998554,0.4748163336033658,0.4631313564162497,0.0202964963470871,0.0349248340759869,0.4878635343986951,0.0407619021747733,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,3,1.946949895,10000.999995762151
5258,0.4429340063628855,0.9356443391683532,0.0312357726795858,0.2540219267864596,0.4930514500065636,0.0707450846593678,0.0094004699898678,0.0382018140883105,0.3467673003373605,0.4199923743441933,0.0504321221210816,1.0,0.5409805659698111,0.3588567106336156,0.1656514326533851,0.9578135100114814,0.0231499808134788,0.4148859520093081,0.0283400082613458,0.0731429355823509,0.8571591536448278,0.0,0.0370661343203191,0.0805267512448865,0.0460663745115515,0.0,0.0348764729882367,0.4878635335633222,0.0,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,2,1.98536231,3500.0000001346702
5259,0.5732550322984682,0.7348338310141667,0.0170589283239969,0.2658931348581552,0.3359352416197359,0.0118621935246749,0.0077132741573616,0.006034055035829,0.3473182916857649,0.3385325323633696,0.0496900265284907,1.0,0.5036302024994144,0.360292903327323,0.1020575045638543,0.9648929631175877,0.0,0.5532259287351764,0.0154774519135791,0.0258894014028364,0.8556410280490833,0.0,0.0112409674510344,0.0456037057445697,0.0345428495674741,0.0,0.0348051473566933,0.488020756466202,0.1057951697104188,CCC(C)C(CC)C(N)=O,2,2.2752204,759.9999993749642
5260,0.5741883137017851,0.7612917031806681,0.0550406777648013,0.1172484045896536,0.5270133338688011,0.0718023658577546,0.1356452284698114,0.0582237010188494,0.3468393230359337,0.4446685328868362,0.0360680536554318,1.0,0.7050085225732621,0.3572443424556532,0.2346085935560571,0.8493889010127539,0.040904972904862,0.4150492755259654,0.0590255203749932,0.0798379839694751,0.8567468738393225,0.0908674723059627,0.0624447868618207,0.17965773314354,0.1855828143076438,0.0840249613992311,0.1745017016668029,0.4878635955000308,0.1353537624632152,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,3,1.6079180240000002,9999.999994756487
5261,0.5750589715648007,0.7132786397666087,0.0231833567568637,0.310921327581606,0.4232324350137014,0.0364649911756295,0.0109512868296308,0.0179767873600905,0.3490251509525205,0.3619057020718908,0.038731355634728,1.0,0.5810252125295093,0.3572383508688904,0.170035735159356,0.9499709290668542,0.0058633814946676,0.3797704816405748,0.0210341049909304,0.0,0.8556562391447932,0.0103605389184842,0.0242656670344351,0.114561014854405,0.0140064392381388,0.0060459814369954,0.0348107420263684,0.4876879946281558,0.0722456961516874,CCCCOc1ccc(CC(=O)NO)cc1,2,1.821204362,3369.9999984267665
5262,0.574062138969403,0.9378604802998872,0.0221065341752607,0.0157234311161757,0.465808816271077,0.0461088476255224,0.1437062460652829,0.0367655236822358,0.3489242325067528,0.3988521513652636,0.0103079165089854,0.8857789696664999,0.7639067124760933,0.3570662153158414,0.2523864347310476,0.8235012428504119,0.0056513233957859,0.5282888307150129,0.0441946085738402,0.0311036371654511,0.8558957443309235,0.0549442366136861,0.0517569907181903,0.1112420907753579,0.0615483608011545,0.022339848892235,0.1749161565390105,0.4879716171930657,0.0692993988183453,CCOP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,0,3.821323524,49.99999999443597
5263,0.5770170006538866,0.7150163977560484,0.0406896415210118,0.3308761269551205,0.3980789498841844,0.0,0.0108982328780695,0.0121114245376007,0.3529050491794647,0.3455126797389595,0.0097486974477096,1.0,0.5792890735716788,0.3572734495899948,0.1826980315898087,0.9501844229973758,0.0,0.5549303472297149,0.0369174404195326,0.0,0.7196445839576597,0.0063445084526332,0.0300689391118181,0.0688189758368374,0.0140064392381388,0.0069812980203296,0.0177692809499211,0.5351336901268445,0.4042799608033357,NC(N)=N/C(N)=N/Cc1ccccc1,1,2.599429117,480.9999997198418
5264,0.5748951228951211,0.9377884773810018,0.0190225459728023,0.252281590922714,0.5583260161468047,0.0235816948864559,0.0111408209093817,0.0696902759368944,0.3490873980461884,0.4640269142204882,0.1330998101905761,1.0,0.5162589303131242,0.3571305539516164,0.1342642273196286,0.949476886191824,0.0,0.4618601840309058,0.0172590291122645,0.1366654931680747,0.8566182342533452,0.1057090941259694,0.0405619699670415,0.1636049215364965,0.0531290427330158,0.0769131111315583,0.0348395362388525,0.4879534820942673,0.1545706255228257,CCN(CC)CCCCCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0,4.525383027,14.09999999624506
5265,0.4424055993712257,0.7441368071081412,0.0380925988242047,0.2588971458337812,0.3786461235506793,0.0732034674400587,0.0065541100702981,0.0526233204409272,0.3491112738432978,0.4466129772992154,0.045400550905383,1.0,0.6121723106584304,0.3613987843420258,0.2008973728073657,0.9701281187607568,0.0364032727270246,0.4223078431606254,0.0345611608986907,0.0,0.8565678498237397,0.073160521263263,0.0368208491840874,,0.1206974001869901,0.0343032169612232,0.034850200026588,0.4879140662095537,0.0,O=C1OC2C(O)C(O)OC2C1O,3,1.245775113,10001.000000059106
5266,0.581581698860757,0.938979513612352,0.0256695500702705,0.0205641679501297,0.4380508154381289,0.0345652543005936,0.1429084289371002,0.0240095031151358,0.3472967270616548,0.4339667270556959,0.0098403691026644,0.887491817719535,0.8075181509122888,0.3572407826121445,0.2458371270962546,0.827024285824005,0.0114799567110164,0.4385807010341132,0.0383398286668701,0.0774165134533735,0.9952012659057302,0.0274099643283567,0.0517216839540162,0.0966308864047853,0.0239506741958061,0.0138395559296488,0.1748346404657077,0.4852863393336742,0.1480531695989785,CN(C)P1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.34121762,124.9999999899333
5267,0.5956543568714718,0.7520600337413704,0.0230091648686632,0.1127279601537637,0.5408038195471897,0.0118621935246749,0.1358802135286939,0.0229584137087921,0.349175275061913,0.3764088486775216,0.0240132426254404,1.0,0.6411711716814213,0.3572657814539004,0.2842202588829802,0.8451369629410949,0.0,0.4944908380344585,0.0401070383075016,0.1238931052065271,0.8556482388726928,0.0526892718739953,0.0476917566294686,0.3116890102362911,0.0970545820779614,0.0426132404379307,0.1745175841112901,0.4880205970947965,0.1754923806178061,O=C(Nc1nnc(CCN2c3ccccc3Sc3ccccc32)s1)c1ccccc1,2,2.1255019440000003,3225.0000007174513
5268,0.5732456330149247,0.726440476335676,0.0250677962746689,0.2684471572819598,0.269368765127937,0.0244962839219488,0.1355727932114151,0.0231820491444072,0.3473126652411358,0.4154718705323513,0.0090066018551187,1.0,0.7486528021960762,0.3625395986438844,0.1696831239440773,0.8507848537025741,0.0119220905913562,0.5843494526018908,0.036680375711643,0.0251673370741379,0.855655127585042,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.1744982614412696,0.4879530013141975,0.1516380878192574,NC(CS)C(=O)O,2,1.806901045,1889.9999997544658
5269,0.5751448203818204,0.9390637392648566,0.064399532849027,0.2632515885128223,0.4563453376455875,0.0861229421631204,0.0051831306012303,0.0815980659163495,0.3488766429757998,0.4270446488903064,0.008447382793843,1.0,0.726351509967491,0.3624378314198726,0.1794993109121214,0.9754320755749916,0.0500576805814013,0.5534292689586939,0.0584292667157557,0.0,0.8560150824911392,0.0505774436270133,0.0679624263652123,0.0509618068442879,0.015087979289235,0.0162915546839994,0.0348390333261671,0.4879700728354991,0.2715551838592568,O=C(NCO)N(CO)C1(CO)C(=O)NC(=O)N1CO,2,2.143359912,1999.9999981013987
5270,0.4400174455813079,0.9679594620709936,0.0129693778578356,0.2258428504037358,0.4763353145219334,0.0243535917590549,0.0663736562358515,0.0379708910448386,0.3540187315432582,0.3741462553045434,0.0478909070006049,1.0,0.6969282502029283,0.3588124134665288,0.3646595109589194,0.9569926062042108,0.0200360003477933,0.5108417975769012,0.0117670300461557,0.0517788028056728,0.8535087763447866,0.3660446683282999,0.047877057607104,,0.245743622029272,0.2789010817074456,0.2040473406106893,0.4882166447486609,0.0,OC1C2C3OC3C1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,5.519512982999999,1.2000000007118485
5271,0.5742610111519013,0.9389442639496638,0.0719016607612977,0.2496845522374404,0.552288640552616,0.0987570325603943,0.0660276192345805,0.0745086501739948,0.3471694370498958,0.4306983608780282,0.0357528505756285,1.0,0.6845361784679802,0.356877815611366,0.2377898702652354,0.9480366765317476,0.0749108221889605,0.5371224381551458,0.0652358973437976,0.1224713308363857,0.8560087123791912,0.0600812930556491,0.0656555447237003,0.1561316435108248,0.4796627286366337,0.0200161899427811,0.204001791219459,0.4879710466840579,0.0729968318891392,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12,2,2.292205625,2371.999998265693
5272,0.4419744301256829,0.7755632990278488,0.0244700013856172,0.3076524144720979,0.460868643497533,0.0452960025679253,0.0120885470487401,0.014436951364793,0.3490604491623904,0.471872925945613,0.0103079165089854,1.0,0.5738131724846982,0.3562496095629521,0.2486349403050416,0.944916636170903,0.0,0.3700093107901975,0.0222014690828109,0.0265388823119662,0.856087847288315,0.047619020624775,0.0322655528937267,0.1085155563125578,0.1961000034365919,0.0140120151705695,0.0348359312375183,0.4879648838053106,0.0,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,1,3.5777939560000003,68.80000001153735
5273,0.5818341014967376,0.9361839401555364,0.0445693699400225,0.2654247519643673,0.4647555577222948,0.047943282335298,0.0111259038279282,0.0160506598092087,0.346835754903625,0.5005564465215883,0.0489479309358998,1.0,0.6778352537054728,0.357088978101688,0.2130012536008925,0.9493054285430694,0.0323639385454626,0.4536427449901952,0.0404374921427416,0.0811672995092941,0.995358091469818,0.0115350784838378,0.0484792873221981,0.0683662632514844,0.0673185671052542,0.0045344860777466,0.0349825617602299,0.4852275401809118,0.1265713300118722,CC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C,1,3.658245338,62.00000006601069
5274,0.4440478517552473,0.9400623848151104,0.0208238484530572,0.0330895972262413,0.2707471917108931,0.0415253166469615,0.1358536216164519,0.0229463764081795,0.3467279444265279,0.5078059771264316,9.134120781371808e-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,1,2.789074864,205.0000001133495
5275,0.5752623983785516,0.7468537226092287,0.0196916011797541,0.2231315020519096,0.401235902404204,0.0237243870493498,0.2091794389763475,0.0338452454061212,0.3489134788574877,0.4205076350645672,0.0562537218642626,1.0,0.6891166827148242,0.3615954189565837,0.1987458660740269,0.970821438765962,0.0107777808118548,0.5353084643247689,0.0178660584400423,0.0514188204049852,0.8558518182937735,0.0182534351379825,0.0312769270829672,0.0228454435617018,0.071686106072974,0.0031415841091483,0.5908965423944509,0.4879713040450972,0.1849933709286572,CCC(C)N1C(=O)N=C(C)C(Br)C1=O,2,1.814995684,3998.0000008252123
5276,0.4421920617397621,0.937859629349094,0.0177200657178487,0.0293362065687631,0.4397186848929513,0.0453983755854773,0.1390813738523985,0.0352233134763482,0.3490843189700058,0.4361163490338889,0.0307410671113289,0.866110798993605,0.7110111716042109,0.3637458018757865,0.1982108833176376,0.8349258027076795,0.0075394442534882,0.3966496699483794,0.0583897559311075,0.0,0.8546668131624792,0.0,0.0581492668844588,0.0154316406570686,,0.0,0.1753682497043142,0.488083946430312,0.0,CCOC(=S)SCSSCP(=O)(OCC)OCC,0,4.398546357,13.99999998796085
5277,0.5736061176392997,0.707827727686124,0.0115204180605316,0.3099156839967777,0.2469459154093756,0.0118621935246749,0.0058151096302767,0.0126500513786984,0.3491645362813333,0.331854064870259,0.0190403006249754,1.0,0.6131277573541919,0.3620259296777109,0.146355983686129,0.9732415430495128,0.0,0.5496721366532393,0.0104523984842226,0.0567212543406513,0.8556411930778781,0.0,0.0122145684263341,0.0243960032341917,,0.0078539602728708,0.0348051082930428,0.4880209023155314,0.2027994536165859,O=C1CCCN1,3,1.047891235,7621.9999934455
5278,0.4415805812644964,0.7642232967198402,0.0135157069617371,0.2821873224307096,0.4691354449393485,0.0237243870493498,0.0660694062785537,0.011754967018168,0.3489242699384175,0.3855928331937507,0.0190403006249754,1.0,0.5973503266020802,0.3568542295399451,0.3190621345609436,0.9480873123665982,0.0058740282821991,0.5313767995530101,0.0122627107990158,0.1169618478359662,0.8558251811939347,0.0735670151953329,0.0237350197532279,0.2066408257305087,0.2449409239206959,0.0292731250906532,0.20401057823711,0.4879716171930511,0.0,Cc1cccc2c1C(=O)C(c1c(Cl)cccc1Cl)C2=O,1,2.81614169,465.99999949926496
5279,0.6024017594662825,0.7126289642246946,0.0200874918347552,0.3561808751067538,0.4137412801008328,0.0,0.0108961015145202,6.257541731269304e-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)cc1,2,2.198087183,1249.9999991466407
5280,0.1413461687412875,0.7398630272223896,0.0,0.312937612120733,0.3432561118085586,0.0,0.0114609840748893,6.257541731269304e-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=Cc2ccccc2CC1,2,1.664,2822.1339740647604
5281,0.4423350337760923,0.7521055885142326,0.0344385280785447,0.2988617030462018,0.4931873135178438,0.0614839660782777,0.0109617937332507,0.0282619914276474,0.3491171415193111,0.439254929793714,0.1050527135947942,1.0,0.514070491931992,0.3572264687865913,0.1479998412572425,0.9497955192171964,0.0230456942667448,0.4146118889076743,0.03124584687775,0.0,0.8565255868526496,0.0174717961865183,0.0300216009015213,0.1281461848117087,0.0737783374074686,0.0045344860777466,0.0348450128481729,0.4879262616571181,0.0,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,3,1.654425556,7499.999997481039
5282,0.5732460875673346,0.734550980197622,0.0207129990696569,0.2717814982174085,0.4105225417337745,0.0235816948864559,0.0109058123094447,0.0122044633434411,0.3491015891273469,0.4110428270928817,0.039188780352313,1.0,0.5540019670585651,0.3572750633985641,0.1662687204837686,0.9501811332800546,0.0059970441622643,0.4172435511824613,0.0187927659345198,0.0,0.8565201912301047,0.0063445084526332,0.0181667196090303,0.0825226434103751,0.0391923478606474,0.0069812980203296,0.0348392906822491,0.4879542329022839,0.0720247041435981,CC(C)C(N)C(=O)OCc1ccccc1,2,1.877052143,2750.999999317638
5283,0.5735996045475893,0.7462638072652329,0.004762564579663,0.2833062010458348,0.4596542875779635,0.0,0.0117193625184349,0.006170181927118,0.3530553844897082,0.3058280796781193,0.0573039725219291,1.0,0.4440415951749957,0.3569000848167354,0.1895630357568061,0.9483536929355528,0.0,0.5853454102105295,0.0043210430847147,0.0528631719455289,0.594116868692341,0.0225902622139854,0.0066429522165268,0.2672015026387162,0.0936448175713002,0.012091962873991,0.0174594375824134,0.5356919376513201,0.0658111791990014,CC(C)NC1Cc2ccccc2Cc2ccccc21,1,2.701348624,499.9999998890284
5284,0.5736092895687508,0.9352115653593162,0.0188285595518517,0.1184406464424767,0.5052080080295184,0.0353011962482369,0.1356454563578236,0.0178249165942156,0.3491021553431544,0.4654865689730345,0.04548751908293,1.0,0.6975035584851011,0.357220660093038,0.264005500247563,0.8493363019090338,0.006048062309157,0.3877965827075055,0.0261705069952048,0.0958176354068416,0.8566439064402904,0.0676633934854057,0.0445144764993295,0.1803831023521182,0.0763175611695081,0.0346413337904183,0.2040105865967617,0.4879386499480581,0.0501132638474717,CC1(C)Cc2cccc(OC(=O)NCSc3cc(Cl)ccc3Cl)c2O1,0,4.202282292,24.99999997954927
5285,0.5747438929330804,0.7543627762500051,0.0362952552504998,0.2836370669541115,0.5134703517298662,0.0488498756810038,0.0660275204419869,0.0409873150526163,0.349128881348214,0.425180747442043,0.0090982735100735,1.0,0.662749665205455,0.3566407572385431,0.2528354825133777,0.9471768994402312,0.0185416513784654,0.4182351244753067,0.0329304430595714,0.0975268419344667,0.8565265128962753,0.0357638038743841,0.0435520066487182,0.296066897276566,0.1157305343451238,0.0153377225973899,0.204001788630894,0.4879327327504142,0.099712395020259,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,2,2.209757387,2300.0000009979244
5286,0.9965230454219868,0.9361518284815188,0.0113541439854312,0.2288263757661963,0.4278298645993056,0.032587057488373,0.2091795252220969,0.0101390340728975,0.3530514513518754,0.5008849742999227,0.0194215811479027,1.0,0.841432872084577,0.3571222536713361,0.3453119767630838,0.9491516634874468,0.0119117249191058,0.5665811637020004,0.0103015391246565,0.0195670613903706,0.9966165210008742,0.0503355446142821,0.042179179138872,0.042623743686067,0.1100425340609896,0.0135230294167005,0.590896542799604,0.4131886364533909,0.1602667219631466,Cc1c(Cl)c(Br)cc2[nH]c(C(F)(F)F)nc12,0,4.019121832,29.999999975762844
5287,0.5818493934005293,0.7501812360452762,0.0341574457134939,0.3300835584605725,0.3878212451250499,0.0243615874488421,0.010966231493819,0.0100163783928855,0.3468489602135673,0.5315516163642418,0.0103079165089854,1.0,0.7291038321368138,0.3571887050457153,0.2607911864350137,0.9498367670851252,0.0210640505901677,0.5256555094232358,0.030990822722293,0.0530777646239325,0.9953569784675615,0.0128886858791925,0.0361019888907534,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349774951395844,0.4852274066988465,0.1939573559148103,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,2,2.353519875,807.0000006648482
5288,0.5740529997701491,0.7272383042852612,0.0080405392030721,0.2988190162250274,0.4604356869409767,0.0118621935246749,0.0072333899463846,0.0242192931670989,0.3491538773348538,0.3296697304886311,0.1429506324291177,1.0,0.4491357599858417,0.3609919161639976,0.1069626124728512,0.968368007217846,0.0,0.496400959824333,0.0072951276018749,0.085352973795941,0.8556509493139917,0.0051802694592421,0.0132240250288325,0.047338458030254,,0.0,0.0348051457673953,0.4880207814858333,0.0690035608737409,CCCCCCCCCCCCN1CCCCCC1=O,3,1.574392451,7499.999991459475
5289,0.4415692446175643,0.5033722767928231,0.0135157069617371,0.3399039940583361,0.2013510263114029,0.0237243870493498,0.0051283468509835,0.0127717466842961,0.3416910295161873,0.3533130819288328,0.0095658209163945,1.0,0.5964067070658906,0.3625742286067657,0.1909326136994999,0.9755154124787012,0.0,0.5331330076493621,0.0122627107990158,0.0,0.8547730888427375,0.0,0.0111721407005745,,,0.0,0.0348146343256666,0.4879717328463692,0.0,O=CCC=O,2,2.05699526,631.9999995112016
5290,0.591162682894961,0.7268251050900172,0.0299926760228824,0.3385833727803006,0.2945034665647071,0.0118621935246749,0.0039093381168631,0.0178387699352134,0.3418254655293749,0.4122989171610542,0.0103079165089854,1.0,0.7129141427478298,0.3637041305694489,0.1526608064132075,0.9817892559016675,0.0059863973747327,0.5818037154561633,0.0272121549541135,0.0286317194552897,0.8586160722882087,0.0,0.0298243323325041,0.0064543735329626,,0.0,0.0349011597195426,0.4858764073464798,0.4368800406669461,CCN(N=O)C(N)=O,1,2.591465309,300.0000002275955
5291,0.4436696585182498,0.9393017337026844,0.0317860606900374,0.0301391706657013,0.3838439980421544,0.0780227076617841,0.1358048365121857,0.0288113273122733,0.351327712988687,0.5453425503473647,9.134120781371808e-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,0,5.138917243,1.6999999989197208
5292,0.5742831535455839,0.7454071308099924,0.0164571745283952,0.3352151115357135,0.4123284856131859,0.0235816948864559,0.0109712662143331,0.0275952991795248,0.3490023391049483,0.4636173471469161,0.0103079165089854,1.0,0.597425577273263,0.3571939583521962,0.1686063538068814,0.949800179746896,0.006048062309157,0.4604894887861862,0.0149314847075303,0.1173764922128138,0.8566158825205485,0.01366484520812,0.0252223463624149,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.0348394323711195,0.4879539078970855,0.1609613791001494,CNC(=O)Oc1ccc(N(C)C)c(C)c1,0,3.716547958,40.00000000641427
5293,0.5740461829674544,0.7409582911095604,0.0080405392030721,0.2785236615755336,0.3782253593217747,0.0118621935246749,0.0072813921574391,0.0291848361926874,0.3491175892141109,0.3026368274082734,0.0851681925863959,1.0,0.5129743045487994,0.3612948431655533,0.1342339909297673,0.9696518135716068,0.0,0.5207155495757428,0.0072951276018749,0.1354738276890168,0.8556371340559096,0.0466522186269977,0.0132185511729269,0.1093489701381211,0.0387730376799495,0.0404208158954837,0.0348050409334544,0.4880211513643597,0.1149845821316914,CC(C)N1C2CCC1CC(=O)C2,2,2.4104579630000003,650.000000184072
5294,0.5736070214452325,0.9378573045358358,0.0224826302975118,0.0157235352966012,0.4073089932440431,0.0459661554626285,0.1437061284190447,0.0467058870904493,0.3490865082761417,0.3779541585405444,9.134120781371808e-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,1,2.8134157660000003,419.99999977485817
5295,0.5771499593693232,0.7615220489993393,0.0185435182802509,0.2804708852523571,0.4307048242458959,0.0,0.0078367338147522,0.0340428484638764,0.3530631881579634,0.4064424534299888,0.0286976568648714,1.0,0.5696072662083895,0.3599164029235426,0.1866377963944908,0.9639809628068802,0.0,0.4798682481393944,0.0168244104811335,0.0902954253309196,0.720183035115009,0.0533230033123197,0.0345823610208404,0.0929528505661761,0.0391923478606474,0.0349419617879276,0.0177858591969845,0.5351066894402262,0.4068429573704187,CN(C)c1ncnc2c1ncn2CC1CC1,2,2.581136902,569.999999661852
5296,0.4422897157966945,0.7079197952283864,0.0184207921772006,0.288938197899465,0.3139284669216426,0.0362157852837298,0.0082345462335677,0.0241081754330358,0.3417116002376595,0.4125429629619482,0.0193148488112453,1.0,0.5584087694724108,0.3596653743633589,0.1506262401777918,0.9617405363639312,0.0119837555257806,0.4173161074522798,0.0167130619062157,0.0265811120099755,0.856519529674244,0.0,0.0177410171442523,0.0307023477131375,0.0048356959214902,0.0,0.0348409253856939,0.487941778354553,0.0,C=CC(=O)OCC(C)O,1,2.716480805,250.00000000532708
5297,0.4424181580825603,0.9351992341577898,0.0331875136087412,0.2614095948302363,0.5156483910764533,0.0607120692056787,0.0094386716203556,0.0412868916921874,0.3488532793916624,0.3900714178292147,0.1420155376164757,1.0,0.4934913645117382,0.3588945512574801,0.1317016613040108,0.9580857932642264,0.011618231437381,0.40545628414554,0.0301108097914907,0.1079578725763962,0.8565747176213862,0.0368035844001598,0.0293793097211474,0.1977016129311579,0.0513711381001505,0.0316912782441449,0.0348497583483721,0.4879043410151271,0.0,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,1,3.64944386,85.75000002110527
5298,0.5751124164141619,0.9370603825012092,0.0306102654446841,0.2508676696331144,0.6244029536524217,0.0471633897729119,0.0090873655026255,0.0507768308980471,0.3488704715759098,0.3948141927342751,0.3188688128630247,1.0,0.4674001287255777,0.3594311858232437,0.1150767467114994,0.9607638678089796,0.0,0.410631518215947,0.0277724897182162,0.1865640608961275,0.8568387756556634,0.0198032433030902,0.0381800078193004,0.1279662663535276,0.0046688130793796,0.0111071771362334,0.0348580869609868,0.4878635274659597,0.0502666455777616,CCCCCCCCCCCC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(=O)CCCCCCCCCCC)CC(C)(C)C1,2,2.407557391,2750.999998155678
5299,0.5746858519412601,0.7515218416146954,0.0093232249252756,0.0548782532541641,0.5184388641405795,0.0118621935246749,0.1357366281826177,0.0452190738810894,0.3491917261825747,0.4053486363193088,0.0639322737198986,1.0,0.5584672441337903,0.3572730796661499,0.2090702732398618,0.8476652000731474,0.0,0.5190622653540471,0.008458899804242,0.085352973795941,0.8556654955096971,0.1039165574817166,0.0286830584355916,0.3141778441200179,0.0793484287903607,0.2048082801035492,0.1745060416500867,0.4880203906526974,0.1097856369596236,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,2,2.166017072,2494.000001200137
5300,0.5742535840958414,0.740398671715427,0.0202854371622557,0.2981330912105236,0.5206107085456969,0.047020697610018,0.0660275323862864,0.0559502131956164,0.3491595547310277,0.4554811592620934,0.0097486974477096,1.0,0.6446080697307275,0.3572510550610924,0.2264984530849009,0.9500061583617908,0.0,0.3911783013558489,0.0184048418670641,0.1651313979502701,0.8557185278428934,0.0491954466717532,0.0468553634661799,0.2328854651889273,0.036547284580202,0.0295695062963236,0.2040017890055441,0.4879932423677828,0.1032492289630929,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,2,1.938311368,4481.999999582972
5301,0.5760725881798978,0.7316217552798188,0.0200676973020051,0.119173242337543,0.4231472734026563,0.0238309007783555,0.1356642774891451,0.0247690083596165,0.34901592409634,0.4819021034440774,9.134120781371808e-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)cc1,2,2.586771986,669.9999997086326
5302,0.4423279589508575,0.937002075110018,0.0203329440408559,0.2531135895725555,0.5348469352594931,0.047020697610018,0.0077663198907779,0.0369488983716962,0.3491015554545145,0.3912493259761692,0.2270928557736525,1.0,0.4594845966091582,0.3607704675811167,0.1169609309652172,0.9672580418151931,0.0,0.4140612807859646,0.0184479445412259,0.0280895348853616,0.8565583875947885,0.0872519048580869,0.0256827989067882,0.1601170569894641,0.01459862572711,0.1217454342549444,0.0348438813742704,0.4879294802084193,0.0,CCCCCCCCC1OC1CCCCCCCC(=O)OCC1(CC)OC1CCC,3,1.628004064,10001.000005096023
5303,0.5958990682117646,0.9361519707949736,0.018575189532651,0.2657560450679192,0.4892431472696213,0.0118621935246749,0.0660274584319544,0.0159210007494499,0.3490842403928892,0.3979875056274611,0.0680797668843766,1.0,0.5904359785140397,0.356991347769294,0.186577658139028,0.9488027271563828,0.0,0.4800852013239644,0.0168531455972414,0.0594635723931046,0.8556477576286334,0.0480051966559968,0.0321757226176598,0.1342839654772943,0.0678358146596844,0.0242256441093396,0.2040017872900428,0.488020683481693,0.1668354541900133,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,2,2.622655224,795.9999995874309
5304,0.5749811810536942,0.7438830853392446,0.010206061085928,0.3407278024604899,0.3403729217590939,0.0,0.0077343630340432,0.0101390340728975,0.3543192997032316,0.3118546871722926,0.0409576424125007,1.0,0.5152304521268286,0.3599993880484297,0.1594728838508107,0.9644664892394044,0.0,0.5030040047890452,0.0092598911657477,0.0,0.7178134876075546,0.0195360195360195,0.0130370536779802,,0.0479013483916122,0.0027206916466479,0.0175939107717331,0.5353625563267866,0.2453983275716764,Cc1nc(C)c(C)nc1C,2,1.853137363,1909.999999899057
5305,0.4423140735977147,0.7398940896599471,0.0215245749124091,0.2869371804749425,0.456366328130495,0.0363584774466237,0.0115460340566622,0.0171051647851753,0.3472608891127732,0.4040191780579166,0.0190403006249754,1.0,0.5243848211777805,0.3568990223729647,0.2418014416728599,0.9482987321509798,0.0117990747112911,0.5344708378335632,0.0195291032847829,0.048677497658882,0.8558283328958203,0.0136396140627531,0.0171887443352439,0.2119196838623118,0.0887901075809749,0.0130272794573251,0.0348430996110816,0.48791265671865,0.0,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,1,3.612929053,61.999999980920116
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5307,0.5957531939018816,0.7569908604567026,0.0221540410538609,0.296703967935508,0.4873207507411858,0.0,0.0660670922642182,0.0257998367104849,0.3545015153702749,0.3705077072253073,0.0097486974477096,1.0,0.6641923496938242,0.3572051824872843,0.3299207374369186,0.9497443245792166,0.0,0.5139807584031971,0.020100213717426,0.024338748829441,0.7344876977350671,0.0443572740770402,0.0466617367917468,0.2231897597121867,0.1230109969378057,0.0168854918305381,0.2040105796881737,0.5276571393008973,0.29814001195932,Clc1ccc2c(n1)C(c1ccccc1Cl)=NCc1nncn1-2,3,1.518748133,9999.999989269158
5308,0.995655572801842,0.7078835599885179,0.0115204180605316,0.2858111888780071,0.3139284669216426,0.0227245460207992,0.006558828068397,0.0193972955424118,0.3490095413122454,0.3999523118107017,0.0205244918101572,1.0,0.6255213263312801,0.3612944668100688,0.1215781108855956,0.9698891425674286,0.012488484332974,0.5572795902559899,0.0104523984842226,0.0286317194552897,0.9949607928970792,0.0,0.0177699261692424,0.0307023477131375,0.0048356959214902,0.0,0.0608287426123056,0.4132597039423298,0.1344068665002973,CC(C)CNC(=O)CF,0,3.501144064,42.00000003257703
5309,0.4414395772336421,0.7484381518006558,0.0184207921772006,0.3321094815392113,0.4372889407133363,0.0362157852837298,0.0113868244667425,0.0182580713425923,0.3491578800879499,0.3863804534946987,9.134120781371808e-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)c1,3,1.3583616509999998,10000.99999423862
5310,0.5741189763542358,0.936710524989804,0.0781171440448148,0.0948916413132744,0.5621630100596108,0.0979851356877953,0.1390725657712154,0.1083902880635881,0.3488704593025586,0.3848727406187955,0.0779204664341822,1.0,0.6578471196243161,0.3602203108214417,0.1499527943813207,0.835037741796587,0.0345938642351184,0.5493482973502901,0.0890501248181605,0.2684191575807805,0.8561730964201965,0.0,0.0856890698294434,0.120073835459453,0.0291468735524185,0.0,0.1753677763807626,0.4879708360105276,0.1377783369207877,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,3,1.744083219,10000.000002335517
5311,0.5741028760394424,0.7611726600478123,0.0435202597042696,0.1172496344629595,0.4488816150306659,0.0599401723330797,0.1356451311483462,0.052252221400333,0.3468393405336525,0.4438484758273125,0.0271527930081267,1.0,0.7450505950593792,0.3587555686292182,0.2283169960578878,0.8493895872603713,0.0237105185151159,0.4150610500677198,0.0485731218907706,0.0798379839694751,0.8566543266132308,0.0784678078259651,0.0495650667390192,0.0702780525929337,0.113892431559922,0.0756645011364028,0.1745016969992327,0.4878635955242322,0.1390082949600916,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,2,1.758233902,4750.999995181497
5312,0.5736173365161965,0.936800437440498,0.0219323422870603,0.255589669521452,0.3740572370386151,0.0354438884111308,0.0077673723045897,0.0188724184109171,0.3489194480375875,0.4674141533382931,0.0394734512273189,1.0,0.611580554758943,0.3602122605700393,0.1562131835859988,0.9644471112601356,0.01142290383536,0.4308061100416996,0.0198990679046712,0.0,0.8565863338918196,0.0176865462444915,0.0248449762231353,0.0307370380080616,0.0072535438822354,0.0039269801364354,0.0348440590565182,0.4879132027918806,0.1029960917122318,CCC1(CC)COC(=O)NC1=O,1,3.382235264,71.00000007130863
5313,0.5895468208812213,0.7078018169771633,0.0368851323264514,0.3857282070204923,0.2393144360165433,0.0118621935246749,0.0004051335255818,0.0061593388539178,0.348939431101894,0.4131549228768896,9.134120781371808e-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,3,1.158707805,6250.999998466698
5314,0.4413979780327697,0.7531694943917022,0.0067578534808685,0.2788269208554432,0.3574748821040365,0.0118621935246749,0.010174720185845,0.0059087712177403,0.3491281649756867,0.31289901688548,0.0591645062370716,1.0,0.4497614344806672,0.3579597022874149,0.137121464666508,0.9534616198044892,0.0,0.5248197685288399,0.0061313553995079,0.0280895348853616,0.8556417393427549,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0111071771362334,0.0348050369887869,0.4880212000152482,0.0,CC(C)=C1CC[C@@H](C)CC1=O,1,2.510422359,470.00000018406206
5315,0.1404280183399506,0.9364430387860768,0.0,0.2605611444146207,0.4011229441435032,0.0,0.0112401663482295,6.257541731269304e-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,2,1.814124396,2920.0000010309795
5316,0.5735986207674528,0.7448690266617447,0.004762564579663,0.2571699293874013,0.4311092973342273,0.0,0.0110718988158156,0.0127861782699873,0.3527093296557778,0.2897790705769854,0.0563790003980231,1.0,0.4413709774535389,0.3572023423026829,0.1588289664773907,0.9498319093684678,0.0,0.6011199961086033,0.0043210430847147,0.0523209873756009,0.5759912667846274,0.0712242996147845,0.006600053195893,0.218505533502453,0.0919079575818766,0.0899769435643687,0.0174592353115905,0.5356919716915834,0.0776460912949537,CCNC1C2CCC(C2)C1c1ccccc1,1,3.4140466160000003,83.00000006513363
5317,0.441397898663427,0.9381348433607652,0.0067578534808685,0.2468873627693041,0.3650536581725825,0.0118621935246749,0.0095359024285296,0.0059087712177403,0.3490979296803024,0.305097239966773,0.0496900265284907,1.0,0.4497614344806672,0.3602465046570131,0.137121464666508,0.964695885356982,0.0,0.5208100725375622,0.0061313553995079,0.0539789362881981,0.85563852593218,0.1707795462071967,0.005811092429937,0.0583700646296709,0.0479013483916122,0.264862367683678,0.0348050362668847,0.4880212009640031,0.0,CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2,1,2.483550213,499.99999973494675
5318,0.4413979854442402,0.7307220306476783,0.0067578534808685,0.2780327235554096,0.357201045589362,0.0118621935246749,0.0100330127123008,0.0059087712177403,0.3472886872864328,0.3155257207968267,0.0394734512273189,1.0,0.460981492267459,0.3581704872178068,0.1594635129772204,0.9544975562793142,0.0,0.5256449795042056,0.0061313553995079,0.0280895348853616,0.8556416728619887,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0090689721554932,0.0348050371429947,0.4880212001128973,0.0,C=C(C)[C@@H]1CC=C(C)C(=O)C1,2,1.962,1639.5725878166866
5319,0.4422763537330136,0.707036044543003,0.0184207921772006,0.2753895373070511,0.3943329740241578,0.0362157852837298,0.0072377216963844,0.0246165652660999,0.3473109499036321,0.3998551926334268,0.0678968903530615,1.0,0.4892809673353485,0.3607714949403378,0.111086991031034,0.9672668124107944,0.0059250464290919,0.4944332372045814,0.0167130619062157,0.0289035036829259,0.855665371274616,0.0,0.0178456178637098,0.0666505986811719,0.0029014175528941,0.0,0.0348404969942568,0.4879386028937991,0.0,CCCCC(CC)COCCC(=O)O,2,1.73427417,3730.000000556244
5320,0.9965233159077888,0.9361518660614702,0.0284328668421781,0.2758487388468356,0.438276867034698,0.0447678512127941,0.066027253345147,0.015115935560684,0.3472830119680378,0.5016175643734004,0.009205005846731,1.0,0.8996585501235268,0.3573391605456637,0.3515475930629415,0.9505920135143154,0.0224437502141896,0.5250133039651441,0.025796950485803,0.0265388823119662,0.9966659289245255,0.0444181874503792,0.0545121587632302,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.2040017855746819,0.4131884088522891,0.2255576329508129,O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1Cl,0,4.68013393,5.547000001784329
5321,0.4423326285955276,0.7098879345757015,0.0171697777073972,0.3271263119461621,0.3145002426748513,0.0354438884111308,0.0060498321912837,0.0186218507747396,0.3472778037560132,0.4085584904147848,0.029998971518738,1.0,0.5584087694724108,0.3617310390401711,0.1506262401777918,0.9713710504950728,0.0059250464290919,0.4104262002401205,0.0155780248199565,0.0,0.8565764822501325,0.0,0.017674800876399,0.0307023477131375,0.0072535438822354,0.0,0.0348438622339756,0.4879132188560205,0.0,CCOC(=O)CC(C)=O,3,1.146732463,9283.000004873036
5322,0.4428154711847782,0.937865652063158,0.0177200657178487,0.0307401251497142,0.4633802330775637,0.0448711045117825,0.2091795363269716,0.0134201716986649,0.3515893835361184,0.5704270228610363,0.0205244918101572,0.8317190297803316,0.7639067124760933,0.3571036284001324,0.2620890021617028,0.8698213444700177,0.007764696462892,0.470676365936104,0.0196009410750525,0.0681209740741677,0.8551113783592098,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.5908965433715454,0.4881069586192693,0.0,CCOP(=O)(OCC)O/C(=C/Br)c1ccc(Cl)cc1Cl,0,4.275993391,21.399999983606588
5323,0.5769770126236928,0.7392406243606082,0.0187097923553514,0.2719117601059054,0.423165904491549,0.0126340903972739,0.010954280016587,0.0300259220425637,0.3252493579125553,0.3106733323500856,0.0377045891671313,1.0,0.5479554630001725,0.3572431760447476,0.1702688705452812,0.9500233380962628,0.0060587090966886,0.5010565194075121,0.0169752698406996,0.0831528403134158,0.7230322904487351,0.0051802694592421,0.018438700319263,0.1044506549409894,0.0345428495674741,0.0069812980203296,0.0347353545700815,0.4883121385303558,0.1479399649957091,CC(C(O)c1ccccc1)N(C)CCC#N,2,2.365925882,940.0000002368762
5324,0.9956565861736848,0.7621948153367724,0.033824897563293,0.2932010209806865,0.4125361169378165,0.0470781377798542,0.0660688822776377,0.0229759964532162,0.3472866495972057,0.4598633911970894,9.134120781371808e-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,2,1.884020044,3331.0000001776757
5325,0.5736111915731692,0.740319155737954,0.0224826302975118,0.2954291509383491,0.4543352169345873,0.047020697610018,0.0107077269472112,0.0257501452406889,0.3490908747763097,0.4639205011533375,0.0499645747147606,1.0,0.5780503781993368,0.3574260398525135,0.1617594005476625,0.9508884501465996,0.006048062309157,0.380490257947341,0.0203983405470447,0.0514198157113353,0.856591059498665,0.0126890169052664,0.0320928504539737,0.1093357349922574,0.0468732629249813,0.0052359735152472,0.0348438310233206,0.4879293344805615,0.0664877744499202,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,3,1.551978312,7500.000001793952
5326,0.43958880077848,0.9357123366595278,0.016017735901344,0.2674591688725229,0.3678058742790121,0.0252681807945478,0.0119541741494597,0.0217108366686324,0.3524250960090409,0.3124226046576231,0.0764362752490004,1.0,0.4796836786201938,0.3562088066644005,0.1236183824113024,0.9449387534598952,0.0111190446813847,0.522158632323866,0.0145327849715342,0.0,0.7123618448202322,0.0,0.0112913099401299,,,0.0,0.0347446125294457,0.488260785163948,0.0,CCC(C)(O)C#CC(C)(O)CC,2,2.084964187,1399.9999990998103
5327,0.9965233607304492,0.936268877821676,0.0230725073734634,0.269585712390414,0.4631656825909597,0.045221147885647,0.0660273651747007,0.0174399005880351,0.3524229512464361,0.4687747552594947,0.0570348291072203,1.0,0.7127296208931022,0.3570460202625388,0.1873284742732294,0.94898278854046,0.0233566334994124,0.6261198006686385,0.020933532084553,0.0528631719455289,0.9966168065148788,0.0150297937445158,0.0408846252673114,0.0991158672616313,0.0737783374074686,0.0045344860777466,0.2040017865830041,0.4131884591368256,0.1158913491116392,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,1,3.0066855180000003,306.00000007446306
5328,0.4422690717415836,0.7078504253588974,0.0104119242265286,0.1187202154783209,0.3133655797735308,0.0235816948864559,0.1356640488630367,0.0249149921070845,0.3417161883983379,0.4122174059753306,9.134120781371808e-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,2,2.0580000000000003,1279.3225275977857
5329,0.5735993416787644,0.7355893180950238,0.0287891684316791,0.2725930417577696,0.4724998188018715,0.0379022711918217,0.0112054450517755,0.0282725147233228,0.3544256412391938,0.3423927364691858,0.0377045891671313,1.0,0.5566609402974493,0.357230197274209,0.187753463993741,0.9499205199374208,0.0060587090966886,0.6119594519000395,0.0261202205420161,0.0264315859727644,0.712418244964282,0.0240619564130122,0.0241916494169823,0.2101482050567079,0.0516316053181061,0.012091962873991,0.0347539154576682,0.4882607461240554,0.0594209471664683,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,2,2.193606981,1839.9999985154082
5330,0.5748577244543072,0.9378829257215048,0.0189592034680021,0.0305795851582938,0.3875298655114828,0.0336788742236962,0.1358847487680911,0.0229837856477067,0.3516404669118647,0.5117007061025369,0.0205244918101572,0.8538857909225664,0.7920253440530943,0.3637467136904314,0.2065267005317883,0.8461698179818257,0.0076890528130231,0.5521336499288128,0.0389001634309728,0.0,0.8546023990464422,0.0153169983529379,0.0458321770206868,0.0121980016170958,,0.0692575024630456,0.1745190999328243,0.4881261216869378,0.0958654422548789,CCOP(=O)(N=C1SCS1)OCC,0,4.604359274,5.999999998735096
5331,0.5737014611619269,0.7399300023772553,0.0151744888061917,0.118718646980048,0.4237448888911238,0.0235816948864559,0.1356641203087035,0.0254858639604306,0.349025145327757,0.4636120684883283,0.0190403006249754,1.0,0.613556487460376,0.3572343417401198,0.1839870107536191,0.8490511161105209,0.006048062309157,0.4619450926316961,0.022855192974264,0.0308318529378149,0.8566162578801569,0.0103605389184842,0.0247557109553644,0.103560235709116,0.0239506741958061,0.0060459814369954,0.1745026061381981,0.487953974113865,0.0722877247622816,CNC(=O)Oc1ccccc1CCCSC,1,3.036592606,219.99999993479278
5332,0.5735995384223622,0.7301463546044568,0.0367980363823511,0.2855299203892826,0.4806047969655708,0.0505363615890956,0.0112117628610739,0.0334346268744347,0.3544844475317737,0.3704072358844902,0.0377045891671313,1.0,0.5764028321536766,0.3572206141080379,0.1901447835468668,0.9498313688299688,0.0060587090966886,0.6118362118203362,0.0333866130277832,0.0816021877400204,0.7126272885470314,0.0279231096251504,0.0300466794751558,0.2232434484735094,0.0717041773024224,0.0112819549522427,0.0347632015831309,0.4882607187315777,0.056642588119339,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,2,2.27783547,1599.9999991313584
5333,0.5740557304387301,0.7422629023689897,0.0080405392030721,0.2919715395197446,0.4004162870034682,0.0118621935246749,0.0660244826635245,0.0180856690648201,0.3490283068395899,0.3621675453367141,0.0294397524574623,1.0,0.6019097997722426,0.3574510369628416,0.1980376702232602,0.9510921576610282,0.0,0.5123942645807247,0.0072951276018749,0.0513125193721335,0.855651007554448,0.0051802694592421,0.0186459589607555,0.0862396969094467,0.0217606316467063,0.0069812980203296,0.2040017828184576,0.4880208338816112,0.0968732051740487,CC(C)N(C(=O)CCl)c1ccccc1,2,2.347980841,949.9999993992171
5334,0.5736697423073622,0.9412273014111132,0.0358874878758486,0.0315742183889262,0.4250651923763464,0.0442655252941374,0.1359126876651591,0.0300707625841129,0.3467659820076667,0.4328866136707925,0.0073150520623366,1.0,0.7192818831763117,0.3574184751929145,0.1902001613884696,0.8463991338320439,0.0099489743934044,0.3766609759539908,0.0355704818519782,0.0530777646239325,0.8550978010928303,0.0142330332716634,0.0432411271312699,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.174549956370928,0.4879583230047902,0.1411645841243105,CNS(=O)(=O)c1cc(OC)c(N)cc1OC,2,2.160994331,1699.9999986405232
5335,0.5959022418349316,0.937870420578504,0.0284289079356281,0.0212419428267855,0.4722560681853154,0.0452961922260398,0.1429066703245948,0.0299859155529618,0.3490120168952646,0.4892989487499787,0.0492224791221697,0.8616911894990225,0.7200731420261565,0.3591683098435032,0.1775792390930496,0.8269888225793233,0.0121868409716472,0.3864461553476679,0.0408433756577647,0.0824839802612221,0.8557963353706048,0.0166750357136659,0.0591199650607722,0.0390633383009888,0.0349164124699611,0.0031415841091483,0.1748346651216895,0.4879891544884139,0.1222724927732442,CCCOP(=S)(Oc1cnn(C)c(=O)c1OC)OC(C)C,0,4.215,20.501773538673103
5336,0.4418889615136609,0.7695018104888809,0.0208159306399572,0.3121355379373966,0.441091852969031,0.0335765012061443,0.0120812999330861,0.0072497633910528,0.3490781499985508,0.4498746870459184,0.0103079165089854,1.0,0.5636972115578734,0.3562561059354012,0.264177580231235,0.9449678211493916,0.0,0.3667668432688455,0.0188861550618702,0.0530777646239325,0.8560219616987237,0.0457653022733361,0.0258632534201678,0.1414115674896167,0.1441943834748758,0.015110892842978,0.0348307279227566,0.4879648838464852,0.0,COc1c2ccoc2cc2oc(C)cc(=O)c12,2,2.442017837,831.9999997215932
5337,0.442271228354455,0.9354242428921448,0.0104119242265286,0.261346797808085,0.3863064117931285,0.0235816948864559,0.0089279769201662,0.0117588753081838,0.3491287358792947,0.3919685038637945,0.0761617270627306,1.0,0.4835546276133731,0.3591276260046437,0.1379731622325373,0.9592446276445392,0.0,0.4126901264256044,0.0094466694204486,0.0280895348853616,0.856608477159856,0.0261477517557235,0.0124020349505879,0.0267339716560422,,0.023495623486851,0.0348392999846612,0.4879543786185503,0.0,CC/C=C\CCC1(C)CCC(=O)O1,3,1.56172851,5000.000000354041
5338,0.5740445198117403,0.729975126613477,0.0080405392030721,0.3005252579205685,0.4965869811175445,0.0118621935246749,0.0112136434584999,0.0307100056918795,0.3491528470642931,0.3297214859586269,0.1145271933033751,1.0,0.4586601270141059,0.3570498959422484,0.1382611849743256,0.9490595241120726,0.0,0.5277038717054687,0.0072951276018749,0.0810600031700924,0.8556424850541132,0.0157544502136308,0.0132239791134304,0.1712866905852959,0.0190096627068851,0.0232531462657987,0.0348050734919767,0.488021052367371,0.0573150746797148,CCCCCCCCc1ccc(C(=O)CCN2CCCCC2)cc1,1,2.897756268,416.99999955252457
5339,0.442601416262127,0.7082342106673646,0.0208238484530572,0.3009035381229268,0.5049864949635846,0.0471633897729119,0.0072195451467546,0.0254887345313112,0.3488704354452248,0.393624225892231,0.1721161671474512,1.0,0.4662590831752227,0.3611737284176821,0.1132560473987201,0.9692477272058904,0.0,0.409496329229298,0.0188933388408972,0.0561790697707233,0.8568325238499236,0.0,0.0248979905795023,0.0889733511585073,0.0029014175528941,0.0,0.0348578244144718,0.4878635274696382,0.0,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,3,1.6093565680000002,9110.00000752927
5340,0.5732443411574304,0.4998472771394976,0.0103010748431283,0.3109313550499123,0.2013510263114029,0.0,0.005913529954826,0.006678571760182,0.3524658694710767,0.189013714287269,0.0292568759261472,1.0,0.4370840302300963,0.361896499786778,0.0652144391419954,0.9728320463125172,0.0,0.7486374873466672,0.0093460965140712,0.0,0.4279836493852756,0.0,0.0055860703502872,,,0.0,0.017424639474967,0.5357766982143305,0.210294803644715,CCCCN,1,2.2936060780000003,372.00000019505444
5341,0.5756569619061433,0.938851185690356,0.0245966863952176,0.2533679184385138,0.5064513455559613,0.0362157852837298,0.0110489974760521,0.0491465321746823,0.3491382464564539,0.4340182970186721,0.0652030561689679,1.0,0.5571756917036425,0.3571997931055627,0.1684731417737555,0.9498012698669814,0.0114845687697843,0.4227256846960321,0.0223164095472423,0.1139846932512307,0.8565262472109135,0.0214787666855541,0.0323115444422605,0.1952586386446705,0.0299713482818298,0.0368909303442461,0.0348413010627172,0.4879403572211068,0.1035775491524988,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.400411926,1370.0000001863148
5342,0.4415966580149211,0.7326007604542422,0.0135157069617371,0.2988924590723239,0.3726149874709692,0.0237243870493498,0.0660651432689203,0.0106615570069781,0.3468508420700091,0.3792087448564723,9.134120781371808e-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)c1,2,1.965124699,2200.00000109665
5343,0.5746472326334449,0.7280462992505217,0.0051307428888141,0.0951778112382001,0.4642234887603628,0.0,0.1390934172418523,0.0957874268402909,0.3488852587252069,0.3065627169939556,9.134120781371808e-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)CC1,3,1.669755603,7500.000003613681
5344,0.6036639409416822,0.7033803512482311,0.034937350303846,0.3017413083920476,0.204328640270571,0.0,0.0002415741206683,0.0064207495632954,0.3417757361965308,0.321861293200212,0.0093723549177489,1.0,0.5152304521268286,0.3668915748922577,0.0951211856640861,0.9982988919489942,0.0062430759223945,0.5977951201314187,0.0316984249564483,0.0,0.7171275285020318,0.0,0.0224975086218961,,,0.0,0.0192219065100861,0.5246293355053381,0.8469476503985714,N=NC(N)N,1,2.170772005,499.99999993627443
5345,0.5911795670596558,0.7107599457464331,0.0129337476988855,0.3151172716726246,0.3708690543713454,0.0,0.0109343581479519,0.0188663926745417,0.3418145655469107,0.2860394548273891,0.0095658209163945,1.0,0.5924837651085177,0.3572502184641396,0.1819833419318994,0.9500655105201344,0.0,0.5599507360577876,0.0117347030405344,0.0594635723931046,0.8586002085429363,0.0063445084526332,0.0185935236132309,0.0573864152797742,,0.0069812980203296,0.0349000449601334,0.485876992155878,0.2030205679006804,CN(CCc1ccccc1)N=O,0,3.534153074,48.00000002045389
5346,0.5769656292957694,0.9349875735325716,0.0174271066331479,0.2727937893760245,0.2419520091259402,0.0126340903972739,0.0066854468435073,0.0108867060429725,0.3253728647668773,0.3345575243251474,0.0287893285198262,1.0,0.6131277573541919,0.3610133155573818,0.146355983686129,0.9688460917993555,0.0055595223406923,0.5130386477711328,0.0158114976383326,0.0,0.7231250505195572,0.0,0.0110209771246838,,,0.0,0.0347353649351621,0.4883122551663944,0.1736649065776384,CC(C)(O)C#N,0,3.699511258,16.999999987646383
5347,0.5736095860162769,0.7573421221491143,0.0195292860112037,0.2978170003713561,0.5065855764138885,0.0244962839219488,0.0661086570953535,0.0111961671869409,0.3491228323134369,0.395474821820972,9.134120781371808e-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,2,2.145320297,2809.9999968679645
5348,0.4426413996326503,0.7727773808607045,0.0208238484530572,0.2862577885186071,0.4461758735282649,0.0471633897729119,0.0661678868952063,0.0265055141974393,0.3488472034336198,0.4436721365680475,9.134120781371808e-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,3,1.7709710790000002,5624.999996142626
5349,0.5743097065022826,0.9356525641668512,0.0140857895049387,0.1166981031082076,0.5350688522247672,0.0118621935246749,0.1356849898573598,0.0481907373045068,0.3491443809088045,0.3532648896581926,0.0501497223018475,1.0,0.6520075866024553,0.3574195450328754,0.2367086935620829,0.8491886947981869,0.0,0.4943276216550529,0.0309549038271582,0.1507010610761254,0.8556430671155097,0.0767801812478165,0.047250750372269,0.2624245407787702,0.0563864569649662,0.0738408077951214,0.2040017940890069,0.4880206399879484,0.1413981266455063,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,2,2.069591184,3800.0000016849403
5350,0.9956564326853676,0.7615440359923163,0.0119479799679328,0.2980223950930901,0.4951055913940053,0.0108623524961243,0.0660274833562349,0.0154914743803912,0.3544995253583721,0.3609982384503489,0.0199652727488814,1.0,0.6299659252396688,0.3569938981866157,0.2851754272825885,0.9488270712808394,0.0,0.4812918933728373,0.0108403225516783,0.0706502983327036,0.9951931038394014,0.0520862916409157,0.0329872217277797,0.2867110791898888,0.1498251422498741,0.0251495781341812,0.2040017873827776,0.4132595986446374,0.1732639158040334,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,2,2.646629081,735.0000004389234
5351,0.4394276472428837,0.7395709601826661,0.008008867950672,0.3350195038550371,0.3209050782801613,0.0126340903972739,0.0112283371942114,0.0052246875684245,0.3543451502614699,0.3307364418644781,0.0205244918101572,1.0,0.4817984274499101,0.3569784684211564,0.1798932246084694,0.948701259420728,0.0,0.5928015572127878,0.0072663924857671,0.0,0.7121836324573538,0.0179449798006093,0.0058085527895573,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353848164562,0.4883122434709133,0.0,Cc1ccc(O)cc1C,2,2.225419498,727.0000006276625
5352,0.4404371961790339,0.937863605399349,0.0164373799956452,0.0199828566823846,0.4342462817987473,0.0336484466498584,0.1429334273493072,0.0238965264464397,0.3514514661849781,0.386037313157223,0.0277482026646801,0.89921171002459,0.6725262886002591,0.3574605674729218,0.2047888020991394,0.8266032727949498,0.017536532674369,0.2668071398588261,0.0299635423214381,0.0269568595487852,0.9948841778999064,0.0094099417609976,0.0387574577316158,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.174834951285058,0.4882308552813789,0.0,CCOP(=S)(CC)Oc1ccc([S+](C)[O-])cc1,0,5.067980915,2.500000002801392
5353,0.5788659403415204,0.9422085510195136,0.1703675844731684,0.0320193088887675,0.6924243711781333,0.1788983961661411,0.1360421920102639,0.1565665050536422,0.3449565383228437,0.473783195151919,0.0289861846259054,1.0,0.7639599858291807,0.3568432423894562,0.2425429015986491,0.8461018823684004,0.0858407566792314,0.510340662933447,0.1666133869722166,0.164288744619897,0.8560019442603292,0.0644126105377281,0.2029764812024155,0.0,0.2255921942172705,0.027430831078662,0.1745799315598596,0.4878236837961156,0.220033476413199,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)cc1,3,2.333297311,5000.000002411611
5354,0.4401784544681824,0.7706682562918005,0.00730814149132,0.2857763796739848,0.4688187987689911,0.023439002723562,0.0662542662790617,6.257541731269304e-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)c1O2,0,5.688935685,0.8000000003250903
5355,0.5770045582205843,0.9379801958661964,0.032031512896138,0.2565614965176346,0.5492772794871595,0.0472699035019176,0.0111623026334922,0.0190579017313425,0.3253544461409096,0.4101325110120864,0.0601811500159323,1.0,0.5640470209513523,0.3572319479398627,0.1991459319608061,0.9499383809588589,0.0119837555257806,0.4115049784521023,0.029061978053555,0.0774155181470235,0.8566024310918516,0.1300514285169265,0.038439964629744,0.240623725164708,0.0925665601997814,0.1457604048811895,0.0348446600001348,0.4877171252487713,0.0729983548029702,CC(C)(C)CO/N=C/C1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,1,3.483,142.89787227432618
5356,0.5815819299405278,0.7627844237872263,0.0318771155406876,0.3101212473707521,0.4492216644814284,0.0359051807737709,0.0111595922731136,0.0285516779305323,0.3472302148250708,0.4565768657252568,0.0292568759261472,1.0,0.6646378942208916,0.3570445806447995,0.2315063497102941,0.9490520222153976,0.0166135706062925,0.5246053830305019,0.0289218943625293,0.0551706017672559,0.9952014026953006,0.0557094265610982,0.037375936549745,0.1325587973886319,0.0919079575818766,0.0210592688918027,0.0349611301880143,0.4852862026468634,0.1470959340634858,CCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,2,2.087372226,2029.9999984110611
5357,0.5958630837403367,0.7707980117049072,0.0241176587026663,0.3156604090408081,0.4951995955987205,0.0111906166149052,0.0114435109333445,0.0151623148752094,0.3491302948024036,0.4738612405920456,0.0103079165089854,1.0,0.6083168848851165,0.3569688789710343,0.2768398781649335,0.9487502989983748,0.0,0.4447244313336353,0.0218817909161114,0.024338748829441,0.8572845371391941,0.050639991916022,0.0340137910298659,0.2203619572920321,0.1387323517525577,0.0266178489332071,0.0348579493528978,0.4869003297962438,0.1743652527750969,Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12,2,2.481902479,1000.0000002651462
5358,0.4428607149603143,0.9378626732440892,0.0177200657178487,0.0307411072790798,0.4122897400302229,0.0448711045117825,0.1357304953313354,0.014436951364793,0.351360203946184,0.5700242929950656,9.134120781371808e-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,0,3.734056975,49.999999995701856
5359,0.5747703385286222,0.7299010447074668,0.0131435697460361,0.3494558742807893,0.385658301451532,0.0118621935246749,0.0098799183535155,0.0301490183429307,0.3491287559173253,0.3577179645211955,9.134120781371808e-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)c1cccnc1,2,2.204660047,1100.0000006067926
5360,0.5769648094322835,0.5135494191397806,0.0094182386824758,0.1196110740404912,0.4054099697048289,0.0,0.1356452964658562,0.0058780490671669,0.3252527966654197,0.3188079866560677,0.1050527135947942,1.0,0.4741951941185892,0.3609931185327981,0.1230448597110883,0.8493714897612236,0.0,0.5289944251091303,0.0176325856216662,0.0251673370741379,0.7230137705701158,0.0,0.012073736327674,,,0.0,0.1745016965146879,0.5348788978570902,0.0711766263486593,CCCCCCCCCCCCSC#N,2,2.259912913,1250.0000005060876
5361,0.4423044479450804,0.7078820188378669,0.0104119242265286,0.3807440180559278,0.2677615743295912,0.0235816948864559,0.008681837567014,0.013284044807376,0.3490322524197808,0.4114170558431587,0.0103079165089854,1.0,0.5453926297511543,0.359263608705781,0.1524673386776728,0.9598111902989892,0.0,0.409217763551197,0.0094466694204486,0.0265811120099755,0.8565160082571639,0.0,0.0117564506149357,0.0182557251738753,,0.0,0.0348405798911509,0.4879505786120871,0.0,C/C=C/C(=O)OC,2,1.495357849,3200.0000014936722
5362,0.5735996428567336,0.935201429675789,0.0127714325303351,0.2649366673075101,0.4229106720231755,0.0126340903972739,0.0660273324009288,0.0236103088956472,0.3527694481315101,0.3047340697410675,0.0573956441768839,1.0,0.5582532152757471,0.3572373894336421,0.16192675124128,0.9498784340786176,0.0,0.6054812479604615,0.0115874355704818,0.0748359726193505,0.7113023897237177,0.0125062767852494,0.01793915511245,0.0936713515518565,0.0088235038151023,0.0060459814369954,0.2040017845465671,0.4883121820217606,0.0763034270605163,CC(O)CNC(C)(C)Cc1ccc(Cl)cc1,1,3.207296781,149.99999989572174
5363,0.5815968846764885,0.7303634235715243,0.0384647360399057,0.112713417516709,0.399861463939626,0.024042987249096,0.1358732146520265,0.022790466012366,0.3472788933749271,0.4771956037932758,0.0103079165089854,1.0,0.8120072813116382,0.3621735161551428,0.2376282028155192,0.8451053824264046,0.01087320499169,0.5287768350330018,0.0450422944990211,0.0286317194552897,0.9952010766411716,0.0204226644705839,0.0503221646238225,0.0287285344103976,0.017271424783737,0.0172071648288032,0.1745125500191142,0.4852872039222019,0.3554310939316603,CCNC(=O)Nc1ncc([N+](=O)[O-])s1,2,2.00246142,2150.000001145334
5364,0.6027262377513372,0.7427119776638256,0.0561293770660543,0.2899527054784495,0.604947895708831,0.0474487740986997,0.0660688510965217,0.0359131392748114,0.3468507106496911,0.4247200424566099,0.0383550131047673,1.0,0.6754237286278574,0.3566852840600489,0.271034072998991,0.9472227787842876,0.0352015825430689,0.5246486179261272,0.050925809522099,0.0497618667987381,0.8561804859852811,0.0400187073215065,0.075556739294768,0.4045886072545026,0.2222939689553894,0.0244345430711538,0.2040105970677758,0.4879708574881742,0.1733782537260078,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1,2,2.254434397,3503.999996405784
5365,0.996523821616042,0.9361527921388206,0.0228230962608127,0.2754095261734322,0.5040986022428429,0.0796077550983911,0.0660274179044676,0.0244926824427805,0.3489803047745257,0.4700790050142817,0.0284285134501626,1.0,0.7646051086280709,0.3574502006424653,0.2651100703481059,0.9509633380270234,0.0236364622503778,0.3945338995980773,0.0207072430452039,0.0271096853185327,0.9966190866572148,0.0235627011205444,0.0549408528893615,0.1636112799687203,0.0731219213435424,0.0101017490821426,0.2040017886934314,0.4131881541875801,0.0510533383155631,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,1,2.980483322,393.00000011601867
5366,0.5763666756445585,0.9363984269787428,0.0209109443971575,0.2706671880580179,0.4110082302706365,0.0255173866864474,0.012430065540518,0.0219244971505244,0.3524188119440973,0.341884966460392,0.0287893285198262,1.0,0.5772964697071787,0.3558532548404839,0.2103291290125065,0.9432254262508578,0.0055595223406923,0.5226769245075968,0.0189723604101937,0.024338748829441,0.7288640145949149,0.0063445084526332,0.017438259555959,0.0678362621375203,0.0036267719411177,0.0069812980203296,0.0347650068465744,0.4876968340469614,0.0765356040835203,CC(=NO)C(C)(O)C#Cc1ccccc1,2,1.813161301,3125.000002937666
5367,0.5769660654298343,0.5247018533841181,0.0094182386824758,0.3007609240292944,0.448041941413395,0.0,0.0089506878889428,6.257541731269304e-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,3,1.420729523,10000.000001712478
5368,0.4422719594014106,0.7126593618450647,0.0104119242265286,0.3145036614456153,0.4519292591720321,0.0235816948864559,0.0109877541976068,0.0060968568336358,0.3491028773818054,0.4020197194332403,0.0591645062370716,1.0,0.4758431765765817,0.3572493912873886,0.1736646539891861,0.9500566951855056,0.0,0.4383952578449625,0.0094466694204486,0.0,0.8565484696738354,0.0063445084526332,0.0124633103123408,0.1412591324338649,0.0196476760806544,0.0069812980203296,0.034839324100878,0.4879542690200165,0.0,CC(C)=CCC/C(C)=C/OC(=O)Cc1ccccc1,3,1.7132569519999998,5000.000005736328
5369,0.5749466536639092,0.7399676798023911,0.0165561471921455,0.3251274016689349,0.3605433610111396,0.0243535917590549,0.0109082940068999,0.011374715724182,0.3548158288497043,0.4442406944496203,0.0097486974477096,1.0,0.6366369141716723,0.3572601628943148,0.2482041233431225,0.9500794657101926,0.0,0.4603122776396459,0.0150212819453673,0.024338748829441,0.8539754815870882,0.0248015434555316,0.0192784185939779,0.0879561953891754,0.0239506741958061,0.0095583792495399,0.0347782727448949,0.4882160528909183,0.1141486507388211,OC1=NCc2ccccc2O1,2,2.152431047,1049.999999568812
5370,0.5736089249641598,0.7299620251929066,0.0182782715414002,0.2921074935170896,0.3998454309102387,0.0237243870493498,0.0660244798572032,0.0178242583554424,0.3472719985618981,0.3499262387193484,0.0103079165089854,1.0,0.6754587963910964,0.3572206111457391,0.2431514571262269,0.9499232218567238,0.0,0.531660342277251,0.0165837538837305,0.079509350596697,0.8558162630361905,0.0094099417609976,0.0236680397974048,0.1185004327121559,0.0290743092878209,0.0060459814369954,0.2040017828996368,0.4879711808051898,0.0882113522446715,CC(=O)Nc1ccc(C(=O)CCl)cc1,2,1.993175709,2149.999999910814
5371,0.5740446496701461,0.9379333974717526,0.0101387596745778,0.2527488542171344,0.4921547820660863,0.0226480012839626,0.0109775910627034,0.0315426080321279,0.3526668421642939,0.3531269249583101,0.0477382879369879,1.0,0.5094890052262296,0.3572502049844706,0.1689598023652671,0.9500654660254813,0.0,0.3697636166028644,0.0091988290440185,0.1406880634516315,0.8552205589985384,0.0344771087679592,0.0206949159339313,0.1479441887857764,0.0105601190229257,0.0211910137392569,0.0348091507464118,0.4880019501776182,0.0607057460827161,CCOC1(c2ccco2)CCN(CCc2ccccc2)CC1C,0,4.01903455,29.99999996569074
5372,0.5911797104138923,0.7084215769071852,0.0277004691304261,0.3329627334064275,0.2930087862351803,0.0244962839219488,0.0037271824973547,0.0300627862419767,0.3417949694340993,0.4268574397769824,9.134120781371808e-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,3,1.197159214,7500.000007992864
5373,0.4401093145886845,0.7399419135533839,0.011662938696332,0.3383604391547379,0.3729123903357624,0.0243535917590549,0.0111811593473752,0.0124118755421647,0.3523617413402712,0.3826397088660612,0.0103079165089854,1.0,0.5163339811206057,0.3570506360907152,0.1900615128184775,0.9490273310341316,0.0,0.3803885616616334,0.0105817065067078,0.0,0.8535891182561576,0.0144410045370474,0.0121350782983591,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347612890005516,0.4881968747525662,0.0,CC=Cc1ccc(O)c(OC)c1,2,2.022259134,1559.999999807578
5374,0.5956584937815899,0.7521321162327967,0.0177081889981986,0.3147490492531374,0.4868645500130156,0.011719501361781,0.0107128530345013,0.0560369409162817,0.3545280421570043,0.4054458365843818,9.134120781371808e-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)CC1,2,2.473285469,1000.0000001823753
5375,0.4422701153670019,0.7121154582404511,0.0104119242265286,0.3202399197651723,0.4216427517494245,0.0235816948864559,0.0109549688306149,0.0127756549743119,0.3491397754905903,0.3978323300817969,0.038731355634728,1.0,0.4883884173433666,0.3572493976363641,0.1759711088181602,0.9500567518216496,0.0,0.4110561853865667,0.0094466694204486,0.0,0.8565181444174409,0.0063445084526332,0.0124729843152818,0.0934381538070131,0.0072535438822354,0.0069812980203296,0.0348392883312024,0.4879543113034524,0.0,CC/C=C\CCOC(=O)Cc1ccccc1,2,1.640075774,4999.999994763484
5376,0.5740454889092297,0.7643288110815347,0.0168966131554464,0.218572063741873,0.5445572892753203,0.0345101948086376,0.4200767905673812,0.0373888038325556,0.349113507945568,0.3951177636332712,0.0591645062370716,1.0,0.5889450052354274,0.356590313173981,0.2260896466650793,0.8652752125598954,0.0,0.3690950639427486,0.0153301844435265,0.1046234257128357,0.855910871058398,0.0609217837477282,0.0385076950459253,0.3389198841662851,0.1946229780591867,0.0236969736447772,0.9999650967049264,0.4879680497935367,0.0425357097696364,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,2,2.332653197,3000.0000029182092
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5384,0.574240038495222,0.7291709412649029,0.0116946099487321,0.289001782617839,0.4117398082511888,0.0235816948864559,0.0110166723099943,0.0254241584491224,0.3490302953332719,0.4634811075412449,0.0292568759261472,1.0,0.5540019670585651,0.3571897764198607,0.1662687204837685,0.9497358747262444,0.0,0.4604597909206251,0.0106104416228156,0.0616637058756298,0.856626918856129,0.0094099417609976,0.019016926409048,0.0936921184458006,0.0349164124699611,0.0060459814369954,0.0348394295219044,0.4879539745392249,0.0825963992409086,CC(C)c1cccc(OC(=O)N(C)C)c1,1,3.1124227510000004,159.9999998622263
5385,0.4413997081644705,0.9375495129898854,0.0067578534808685,0.2506395622775719,0.4586581070645336,0.0118621935246749,0.0118916320859248,0.0059087712177403,0.347259117890691,0.3298588082221245,0.088330040955405,1.0,0.4317970950401121,0.3566404145477068,0.1517704579728548,0.9470614409340624,0.0,0.5256025080447058,0.0061313553995079,0.024338748829441,0.8556420752999181,0.0728551195765671,0.005682510340526,0.1036069010916893,0.1712485791850017,0.0474493230899681,0.0348050721690714,0.4880211187337828,0.0,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C,2,2.0659479380000003,2220.000001646499
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5387,0.4413927667565867,0.93497665216796,0.0067578534808685,0.2426326081039437,0.2419520091259402,0.0118621935246749,0.0665449255371618,0.0102509788926721,0.3417984844211553,0.3985229040028035,0.0056875572180734,1.0,0.7179401516282651,0.3639137971099711,0.4653184776569569,0.9806327396284544,0.0037644165305748,0.5442697491143699,0.0061313553995079,0.0,0.854611387067438,0.0,0.0219915663907375,,,0.0,0.2040281721277556,0.4880212997891016,0.0,O=CC(Cl)(Cl)Cl,1,2.487220888,480.0000003374261
5388,0.4410067138823301,0.9364603184997096,0.0269799481383241,0.2376928914707855,0.5016123315417056,0.0604266848798909,0.0666645058572662,0.0502994278392512,0.3524195837051024,0.4001675640823698,0.0490702418088244,1.0,0.7150891670455636,0.3572169724713272,0.2702977297849809,0.949862222787576,0.0260743219801944,0.3833237869933427,0.0244787270343564,0.0,0.8538445443900893,0.0125062767852494,0.0649865489208609,0.1147288133976194,0.0394378230296674,0.0060459814369954,0.2040545666182973,0.4881204080071251,0.0,Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl,2,2.734031155,879.9999990132573
5389,0.5755138140050329,0.7478857674727162,0.0096557730754765,0.2792084675780132,0.4185655262318952,0.0,0.0112894377435279,0.0191937088451067,0.6254561962743536,0.3039394110170361,0.0372471644495463,1.0,0.4962090272786476,0.3569710897115449,0.1865441829740707,0.94870470186499,0.0,0.5260990672050692,0.0087606185233742,0.0545211208581261,0.7164513482449936,0.0307327410983342,0.0134156679771554,0.1830060207461598,0.0575264994862477,0.0241779541983178,0.0176401300129096,0.5353044263579524,0.1683500258145697,c1ccc2c(c1)CCCC2C1=NCCN1,2,2.406778768,785.0000000529149
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5392,0.4399140244765787,0.7297047051018887,0.00365407074566,0.2270812725781563,0.5007773096682612,0.011719501361781,0.2091794760734724,0.0121294814454369,0.3524270743933924,0.3067310318393327,0.1432251806153876,1.0,0.4495196566034478,0.3570220939571922,0.1355447139901976,0.9489389740777232,0.0,0.5004654833105621,0.0033153140209407,0.0522213511292172,0.8533592782845315,0.0084593446035109,0.0125116242710135,0.1511844844671985,0.0349164124699611,0.0060459814369954,0.5908965437535859,0.4882403290662565,0.0,CCCCCCCCCCCCOC(CBr)c1ccc(C(C)C)cc1,1,3.216396057,249.99999998078886
5393,0.5736088173675447,0.7126842062588855,0.0182782715414002,0.2919840981991016,0.3985407703304499,0.0237243870493498,0.0660244776330986,0.0178242583554424,0.3488826561380918,0.3674897109428749,0.0095658209163945,1.0,0.6754587963910964,0.3574515326464305,0.2431514571262269,0.9510931318464216,0.0,0.5269614712711703,0.0165837538837305,0.024880933399369,0.855817272154719,0.0063445084526332,0.0238895917223656,0.0968288929861063,0.017271424783737,0.0069812980203296,0.2040017828992687,0.4879713057722074,0.0897805593379614,O=C(CCl)CC(=O)Nc1ccccc1,2,2.0643513,1825.0000004416397
5394,0.4418228848638434,0.935422009443324,0.0306340188839842,0.0286569429646526,0.3957274904688825,0.0700371019468929,0.1356147024543217,0.0380914219981997,0.352425335849111,,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,0,4.881158224,3.0000000025499896
5395,0.5742739936396923,0.7355203732967812,0.0129772956709356,0.2588664510842107,0.4850666552725217,0.0235816948864559,0.0660274400236242,0.0623781239225903,0.349128494561191,0.4191985898847372,0.0193148488112453,1.0,0.6027490834498738,0.3572649859795144,0.184457941988341,0.94997862917456,0.0,0.4172784045986699,0.0117742138251827,0.1882784813006532,0.8565542538963196,0.0406142753215642,0.033021737178194,0.2168943022717118,0.0767950704575434,0.0247787697705657,0.2040017869426121,0.4879540850482688,0.1232907814941755,CCN1CC2CN(C)CC(C1)C2OC(=O)c1ccc(Cl)cc1,1,2.925783184,382.9999997439419
5396,0.4428610843972851,0.9379696441265972,0.0177200657178487,0.0307406614423103,0.3832072773265654,0.0448711045117825,0.2092863992189162,0.0227826732452027,0.3513464293709955,0.5260479494350346,0.0122735742534952,0.8348729441660196,0.9116057948782718,0.3640578841409755,0.3103642352567664,0.8698220622335965,0.0159593407318772,0.5526496311170829,0.0196009410750525,0.0622072743309023,0.8550465784847662,0.0,0.0541672461624015,,,0.0,0.5909067983795268,0.488102687169188,0.0,COP(=O)(OC)OC(Cl)C(Cl)(Br)Br,0,3.890482612,48.99999995862094
5397,0.609029960088187,0.938005766811992,0.0646608206813278,0.1172015316246912,0.5396941871309491,0.0599401723330797,0.1357235868139692,0.0902511378862079,0.3252419812317859,0.4447651355528325,0.0240774399697925,1.0,0.803902500216611,0.3587595325711331,0.2584482599936163,0.8492846300585731,0.0286683763719989,0.5052663339252876,0.0859287728309476,0.112270164251542,0.8560598073541235,0.135482743853075,0.0966334207167941,0.0990542891149846,0.0951749303389007,0.0988742682305698,0.1745194819481311,0.4878989849310431,0.2937704753794444,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,2,2.167831558,3203.9999984344936
5398,0.5759137214758747,0.7403873501755495,0.0113541439854312,0.2174499656145921,0.3012185022188507,0.0,0.4201127884886451,0.0101390340728975,0.3543473061418573,0.3517079971441656,9.134120781371808e-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]1,1,3.205063119,277.99999982286636
5399,0.5749789367110536,0.7531627790051263,0.0129337476988855,0.2980233423361307,0.4685954055554711,0.0118621935246749,0.0660274253900654,0.0255482944785984,0.3491208750129513,0.3764511372352701,9.134120781371808e-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)ccc21,1,2.939909879,327.0000002525003
5400,0.4423028516797904,0.74037842671293,0.0140659949721886,0.3381366663020534,0.4129697802452244,0.0353011962482369,0.0111833553099892,0.013284044807376,0.3473106505325792,0.4008953090983329,0.0205244918101572,1.0,0.5348602682304017,0.3570524312812378,0.1967234947491724,0.9490412995572108,0.0,0.380279488926164,0.0127619834413893,0.0302896683678868,0.8566320948535318,0.0126890169052664,0.0185475460703216,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348415716404639,0.4879382118814773,0.0,C/C=C/c1ccc(OC(C)=O)c(OC)c1,2,1.777,3446.473993860546
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5405,0.9965225713068856,0.9349757913201934,0.0129337476988855,0.2727038801562714,0.3350821780181238,0.032587057488373,0.0039445922540436,0.0246015306169286,0.3418234650106365,0.4671850406157048,0.0194215811479027,1.0,0.804133144613544,0.3636847808046959,0.171025793363619,0.9817495454131188,0.0126267358447962,0.5719536258653335,0.0117347030405344,0.0286317194552897,0.996614748307904,0.0,0.0354597774781613,,,0.0,0.0608762843062683,0.4131886771809751,0.2463166743407303,CCN(CC(F)(F)F)N=O,2,2.211151145,959.9999992817602
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5407,0.4423028516797904,0.74037842671293,0.0140659949721886,0.3381366663020534,0.4129697802452244,0.0353011962482369,0.0111833553099892,0.013284044807376,0.3473106505325792,0.4008953090983329,0.0205244918101572,1.0,0.5348602682304017,0.3570524312812378,0.1967234947491724,0.9490412995572108,0.0,0.380279488926164,0.0127619834413893,0.0302896683678868,0.8566320948535318,0.0126890169052664,0.0185475460703216,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348415716404639,0.4879382118814773,0.0,CC=Cc1ccc(OC(C)=O)c(OC)c1,2,1.776555911,3449.9999976427357
5408,0.5752737011249633,0.9378622719362628,0.0294146756665808,0.0307412395511399,0.4195327243331964,0.0687020052901381,0.1357304643301941,0.0398383361867193,0.3490703400552228,0.5696356952260787,0.0103079165089854,0.8347856058849035,0.6879145278201031,0.3592252120986089,0.1594243776787841,0.8698213791388335,0.0136280779575596,0.4638547518939166,0.0302113826978681,0.1196202392786927,0.8559207030949669,0.0,0.0505015787639464,0.0258174941318504,0.0072535438822354,0.0,0.1650821895664342,0.4876925029982772,0.0795100988166533,CON(C)C(=O)C=C(C)OP(=O)(OC)OC,0,5.102418268,2.0000000018389574
5409,0.4402917301103815,0.5129937598890505,0.0109622122369801,0.3036423545735444,0.4054099697048289,0.035158504085343,0.0065349522472448,0.0401353642613694,0.3524254231373009,0.29198198200431,0.0584224106444807,1.0,0.4721221221580326,0.3613932176991545,0.0975397970028593,0.9703155927004308,0.0,0.4934628868405002,0.0099459420628221,0.0578070073658518,0.8535647927266855,0.0,0.0196409411115546,,,0.0,0.0347725117261111,0.4881885712943087,0.0,CCCCCCOCCOCCOCC,2,1.647162236,4919.999999304799
5410,0.5911445337146588,0.7254514406109379,0.0165878184445456,0.295889322020258,0.3162189437773119,0.011719501361781,0.004032317540399,0.0252248865980493,0.3418324538792154,0.2978414677043101,0.0297143006437321,1.0,0.6236681906806215,0.3636039718300698,0.1135101992221606,0.9813256219356412,0.0,0.5117870833483151,0.0150500170614751,0.0597353566207408,0.8586067543222577,0.0,0.0248431998264447,0.0064543735329626,,0.0,0.0349007635899477,0.485876411134475,0.2731469085624,CCN(N=O)C(C)OC,2,2.1211098880000003,1000.0000005618308
5411,0.5749661164671209,0.9389191846065758,0.0330133217205407,0.256900761547905,0.6077687374767204,0.0363584774466237,0.0122625342939898,0.0388133472494426,0.3489249390289378,0.3822374889771105,0.0375217126358162,1.0,0.5441095584639293,0.356799976943125,0.239703258090659,0.9478892301802392,0.0231816071872899,0.522831097698117,0.0299527666528977,0.1590108714254783,0.8558492681559567,0.14931825859445,0.0389866857560261,0.7343086843838706,0.4126901670679685,0.1072135647278313,0.0348173594213011,0.4879716182367953,0.0915970309573942,CCCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(\c3ccccc3)c3ccccn3)C2C1=O,0,4.8,8.997264315350577
5412,0.5891236536285704,0.7275585206535893,0.0276925513173261,0.331033385072036,0.4253642965746678,0.0118621935246749,0.0096652570780144,0.034933102944003,0.3491609524648892,0.4258570208228592,0.0103079165089854,1.0,0.6566773582712002,0.358336990875132,0.2250500701113842,0.9556179512726374,0.0,0.5368066688853799,0.0251252671467825,0.0785581194665064,0.8556566504312848,0.0225375006214616,0.0398520351746607,0.0726730077223788,0.0111169181904751,0.0092553292192542,0.0348052341483204,0.4880202772668381,0.3996190212180125,CC1=NNC(=O)N(N=Cc2cccnc2)C1,3,1.5815826169999998,5692.999997986214
5413,0.5886971145266149,0.7305332327853414,0.0399770383420099,0.3200180160977855,0.4258860456513629,0.0349714871712776,0.0089307410480259,0.0357139145228998,0.3472997790145523,0.5108305659623342,9.134120781371808e-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-])o1,2,2.125021402,1681.0000011159996
5414,0.4394218433104755,0.7268708305809353,0.008008867950672,0.2774318857007209,0.3569589889387622,0.0126340903972739,0.0099637355514337,0.0119034857091006,0.3473555399115432,0.2720187477671809,0.038731355634728,1.0,0.4497614344806672,0.3582410217225068,0.137121464666508,0.9549033586194048,0.0,0.6157301169122457,0.0072663924857671,0.0,0.7110164502193435,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0128254634190825,0.0347353070167163,0.4883122717139052,0.0,C=C(C)C1CC=C(CO)CC1,2,1.860300922,2100.000001798186
5415,0.4394237405959733,0.7339989583111032,0.008008867950672,0.2590902615026732,0.3574748821040365,0.0126340903972739,0.0082179865722242,0.0113950958760366,0.3528889402478951,0.254960723499034,0.0681714385393314,1.0,0.4264165177321695,0.3599015023301938,0.1010859028750363,0.962997958496799,0.0,0.6821842280464696,0.0072663924857671,0.0,0.711302715641006,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.0347353351549529,0.4883122727210911,0.0,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,2,1.675358893,3300.000001038144
5416,0.5732459544953021,0.7356643035888608,0.0263188107444723,0.2730251293713221,0.3724314159288165,0.0252681807945478,0.010959459803751,0.0164944062293416,0.352824004764682,0.3396706593605429,0.0282301094585504,1.0,0.5839218488785554,0.3572295985219584,0.1673346376696563,0.949916176817188,0.0060587090966886,0.6203597753384085,0.0238788814856054,0.0264315859727644,0.7122159985402956,0.0115556796277628,0.0172554390739179,0.0936921184458006,0.0456588129002588,0.0060459814369954,0.0347446048217562,0.4882607838969501,0.0880863899445569,C[C@H](N)[C@H](O)c1cccc(O)c1,1,2.843045811,239.99999974279336
5417,0.5742825791290669,0.7554713806511191,0.0209861636216077,0.2743157814299932,0.5385304925003529,0.0362157852837298,0.0112534306851647,0.0559709942853017,0.349119441581362,0.3563731391055506,0.0564706720529779,1.0,0.5424690206241519,0.3572070112370676,0.1807023022820554,0.9498623624454436,0.0060587090966886,0.3835357204087291,0.0190406063109498,0.1118918561079073,0.855666673343583,0.044659209222798,0.033033876173068,0.3002335475157758,0.0631440833157826,0.0323505142534753,0.0348086382326298,0.4880048834760178,0.0908051472959584,CN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21,2,2.611236711,999.9999991650172
5418,0.4423215440696491,0.7572011407907755,0.0344385280785446,0.259332776004501,0.5337391535742905,0.0614839660782777,0.0119350026606357,0.0400944182098075,0.3472754921369089,0.3943387968274105,0.1036500713758312,1.0,0.5166300086479271,0.3562949710972818,0.1836453256311707,0.9453924104601256,0.0180424646224692,0.3831738256947863,0.03124584687775,0.1603861562911989,0.8556708857519092,0.0802270968843855,0.0300513306770156,0.3654189891243039,0.1914417946622638,0.0557769304777988,0.034844595790409,0.4879239452950735,0.0,CC#CCC(C)C(O)/C=C/C1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,0,4.52124599,11.999999996134372
5419,0.4395833568872644,0.7042267289127924,0.016017735901344,0.2810339206463819,0.2393144360165433,0.0252681807945478,0.0063637044629466,0.0237443960008886,0.3524658694710767,0.2655661301766591,0.0103079165089854,1.0,0.5061179535012578,0.3614801870215482,0.089630327803794,0.9706566545305244,0.0,0.6942763468523365,0.0145327849715342,0.0836964087686883,0.7111682486380805,0.0,0.0111761151630052,0.0258174941318504,,0.0,0.0347445082190159,0.4882608856720064,0.0,CC(CO)CO,3,1.079769558,7499.99999466002
5420,0.5776839539580518,0.7135185239787236,0.0331716779825412,0.2163106901365282,0.4531774248637086,0.0069860940968593,0.0660273061169673,0.018219031047406,0.3142191076729793,0.3285744648490996,0.0294397524574623,1.0,0.623511464451058,7.546810398828542e-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)cc1,1,3.640955807,58.00000002922828
5421,0.5737647528601324,0.5155454757419788,0.0241414121419663,0.3200384069922124,0.4376802297928575,0.0468780054471241,0.0040082528545016,0.0799569459141991,0.6429846483398786,0.2919392487856258,9.134120781371808e-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,C1COCCOCCNCCOCCOCCN1,2,1.887402151,3400.0000038525664
5422,0.4394277450840524,0.7514014919336917,0.008008867950672,0.3284416555515678,0.3211559023684959,0.0126340903972739,0.0112016999602089,0.0052246875684245,0.3542930050792212,0.3286142313230924,0.0205244918101572,1.0,0.4817984274499101,0.3570042655017967,0.1798932246084694,0.9488139301995618,0.0,0.603709384420866,0.0072663924857671,0.0,0.7122289228430111,0.0179449798006093,0.0057892801062305,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347353858830398,0.4883122415940923,0.0,Cc1cccc(C)c1O,2,2.140993206,882.9999993014421
5423,0.5752633794343625,0.7271897024877696,0.0209426156495575,0.1187875984454573,0.3723156142537168,0.0244962839219488,0.1360068197954989,0.0395440620892265,0.3472715998957993,0.4077134973489644,0.0095658209163945,1.0,0.7974620632066797,0.3624694230763011,0.2511445948091118,0.8434854352175304,0.0059250464290919,0.5022390922073482,0.039614949444155,0.0308318529378149,0.8556542115404943,0.0161929921688284,0.03740000875109,0.0406282829902864,0.017271424783737,0.009424752327445,0.1745255394987205,0.4879528782868761,0.2138083063685282,CN1CN=C(CC(=O)O)SC1=S,2,2.310217345,1000.0000004471516
5424,0.5749215116234334,0.9400920272394196,0.0206615332845068,0.0289127321669701,0.4403119168216959,0.0231566071721986,0.1357414731086179,0.0419405481236464,0.3491489384576859,0.405321075192446,9.134120781371808e-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)c1ccccc1,1,3.701094579,50.0000000305095
5425,0.5749158425859398,0.7324058117187725,0.0260654407252716,0.3213258512232473,0.4029552775040158,0.0118621935246749,0.0105110686629469,0.016846141287588,0.3485112658980577,0.3811652711587689,0.0095658209163945,1.0,0.6360034061251406,0.357637308477176,0.2476234570031438,0.952086579734158,0.0,0.5366798954075931,0.0236490005567428,0.1094322021023306,0.85564684066968,0.020597102299143,0.0249885338881856,0.1257764231700813,0.0426752498792811,0.0109612787616462,0.034805138204287,0.4880207359778458,0.2574790066273024,N=C1CC(c2ccncc2)=CNC1=O,1,3.2637103130000003,101.99999988578438
5426,0.5740461327926767,0.9401993577222688,0.0049367564678635,0.2623333701705282,0.5099642876463275,0.011719501361781,0.0118603885043705,0.0316054098299347,0.6192087424040834,0.3239528206276211,0.0082645062625279,1.0,0.4870575395277506,0.3567612254301548,0.217330752936741,0.9476944461639007,0.0,0.4962292296090925,0.0044790862233077,0.0572634389105794,0.8532402910333095,0.0179449798006093,0.0141808903512095,0.2486509176891104,0.0217606316467063,0.0308784553068888,0.0347525835426371,0.4882402767204594,0.0564898759261948,c1ccc(C(c2ccccc2)(c2ccccc2)N2CCOCC2)cc1,1,3.3534274280000003,146.00000010569897
5427,0.5740524227251542,0.7272318348982575,0.0080405392030721,0.1184800648826142,0.3826961180800918,0.0118621935246749,0.135645140906819,0.0293595279420268,0.3491182339311512,0.3607314557635739,0.0591645062370716,1.0,0.5445906619359979,0.3624408424233711,0.1198571023377204,0.849385673254554,0.0,0.5088833710455141,0.0163826080709757,0.0824307759847173,0.8556494534326025,0.0,0.0194861885497203,0.0316198435301662,,0.0,0.1745016954137933,0.4880208628152378,0.103469259856252,CCCSC(=O)N(CCC)CCC,2,2.1350600440000003,1490.0000000772782
5428,0.5732459544953021,0.7356643035888608,0.0263188107444723,0.2730251293713221,0.3724314159288165,0.0252681807945478,0.010959459803751,0.0164944062293416,0.352824004764682,0.3396706593605429,0.0282301094585504,1.0,0.5839218488785554,0.3572295985219584,0.1673346376696563,0.949916176817188,0.0060587090966886,0.6203597753384085,0.0238788814856054,0.0264315859727644,0.7122159985402956,0.0115556796277628,0.0172554390739179,0.0936921184458006,0.0456588129002588,0.0060459814369954,0.0347446048217562,0.4882607838969501,0.0880863899445569,CC(N)C(O)c1cccc(O)c1,1,2.843045811,239.99999974279336
5429,0.5747165343465828,0.7474708025078737,0.0259268789960212,0.1126677295396807,0.4982540762188865,0.0471633897729119,0.1358735908175936,0.0308472680762722,0.3418145994044888,0.4368367588291941,0.0409576424125007,1.0,0.6220728210439657,0.3570765191848769,0.2110181010838601,0.8450399789220505,0.0,0.3811186418372889,0.0336667804098345,0.024338748829441,0.8565725101540357,0.0397451926813416,0.038356686462141,0.1777358273430518,0.1184834753164542,0.0350396572529466,0.1745125543382904,0.4879098145203738,0.0531052923151118,CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C=O)c2)nc1C,2,2.101384226,2750.999999995161
5430,0.4428394554682502,0.9379772543719296,0.0177200657178487,0.0307399775070803,0.4439794164426562,0.0448711045117825,0.2092173384233068,0.0155954852714626,0.3514435976145378,0.5715729421459851,0.0122735742534952,0.8252502294063668,0.8561951913205198,0.3574632362538864,0.3246688596684625,0.8698213922329922,0.0159593407318772,0.469000566043067,0.0196009410750525,0.0311036371654511,0.8551309453630817,0.0063445084526332,0.055223211422789,0.0419789828828799,0.0036267719411177,0.0069812980203296,0.5909052789394921,0.488104756841954,0.0,COP(=O)(Oc1ccccc1)OC(Br)C(Cl)(Cl)Br,2,2.947291548,500.0000000621705
5431,0.5736006051526241,0.9349786210864685,0.004762564579663,0.2694503981079458,0.4741022849499516,0.0,0.0114780384554471,0.0117693986038592,0.3532191493430107,0.2997276291041974,0.0762529319390908,1.0,0.4323665879203593,0.3569764770560986,0.1638922855980634,0.9487261828744684,0.0,0.595089934472651,0.0043210430847147,0.0765524398658402,0.5841020463953162,0.0103605389184842,0.0064453451931104,0.2041586530691397,0.0479013483916122,0.0139625960406593,0.0174596490426844,0.5356919091136678,0.0577722167570699,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,1,2.781937499,464.99999951374235
5432,0.4423781696229567,0.7577575440294732,0.0424473960292167,0.2704706659652087,0.3742181159472136,0.0741180564755516,0.0088071409211581,0.0457649201939834,0.3490988784344034,0.4930106123169244,0.0181052058123334,1.0,0.6121723106584304,0.3591739924722343,0.2008973728073657,0.9591623929128676,0.0360332886338901,0.4332903794325368,0.0385122393635171,0.0,0.8565546692921918,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0120561007459691,0.0348479906627917,0.4879195333813425,0.0,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,3,1.17,11907.443795793743
5433,0.4422060786734172,0.7078018169771633,0.0140659949721886,0.0546726037656023,0.2393144360165433,0.0336788742236962,0.1356941705769461,0.014436951364793,0.348939431101894,0.5165799198017859,9.134120781371808e-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,2,1.541899018,3159.999999382758
5434,0.4401139673568317,0.7042267289127924,0.00730814149132,0.0501216918396306,0.2393144360165433,0.0219008117552745,0.64095496765297,0.0238217842225279,0.3524658694710766,0.414162495852861,0.0097520248188984,1.0,0.5851532213495739,0.3673270289446083,0.1435532581950949,0.4910907563245453,0.0092149448418051,0.4657401609652462,0.0066306280418814,0.0622072743309023,0.8535215747564945,0.0,0.0186770921904642,,,0.0,0.1399182377160526,0.488260885672006,0.0,CO[SiH](C)OC,2,1.3430000000000002,4820.723786340161
5435,0.577593510001128,0.7204810983387612,0.0284882915338783,0.294458895093048,0.4127675415113474,0.011719501361781,0.0055373610592659,0.0350880542271048,0.3524241754992866,0.4125455129137688,0.039656327758634,1.0,0.6134357008889668,0.3622026754083445,0.1454628281510437,0.974436036255224,0.0,0.4093331616602502,0.0258472369389917,0.0550633054280542,0.8536019803943936,0.0126890169052664,0.0397833718744701,0.0138713514545586,0.0345428495674741,0.0024334605870882,0.0347572831921541,0.4882208752842681,0.420152442103667,CCNc1nc(NC(C)C)nc(OC)n1,2,2.158998152,1464.9999999345555
5436,0.3455342326144026,0.9389889619178884,0.0,0.2431574912745639,0.4320692010780724,0.0,0.066254175028576,0.0104254209564919,0.3542980824192187,0.3505769151106393,0.0246924452136908,1.0,0.5999106173045115,0.3584549969117309,0.3989264119085925,0.9551848933498618,0.0048380331943269,0.64860578468859,0.0,0.1193323167965514,0.604696157951961,0.11414736276955,0.0354119246573466,0.0527433073502067,0.2047160259323285,0.0984868714727893,0.2040457651615112,0.7875163875785074,0.0,ClC1=C(Cl)C2(Cl)C(Cl)=C(Cl)C3C(Cl)C1CC32,2,1.867,4602.998275256686
5437,0.5741387414486481,0.95949904324889,0.0246085631148676,0.2326466433878327,0.5459857383992409,0.0487071835181099,0.0116384809200864,0.0598696674241238,0.3524387274034148,0.3901191947670224,0.1103390452453637,1.0,0.5319925354071564,0.3568329810637258,0.174909658362909,0.9479834362976092,0.0111190446813847,0.3925822331930597,0.0223271852157827,0.1314526412908043,0.8538592341472104,0.1294781106089035,0.0324658652854985,0.2724252126571592,0.1190170486452321,0.0535263097500589,0.0347770095118867,0.4881779085891162,0.045376223452787,CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5,1,3.757081667,72.00000006430002
5438,0.3445518320910123,0.7024466308562987,0.0,0.2143097894527387,0.1611874666934929,0.0,0.2092861945852654,0.0032929838287693,0.3513009997544082,0.2873883068478972,0.0048067617148726,1.0,0.7489421799257624,0.3674306847401459,0.556775339312644,0.9923114356168948,0.0,0.7552056314129401,0.0,0.0,0.4282825467020842,0.0,0.0161680122520539,,,0.0,0.5909067956658365,0.8016029929550412,0.0,ClC(Br)Br,2,2.605157026,516.999999892518
5439,0.9965228782718804,0.9361812538640728,0.0170787228567469,0.2749427427263166,0.4011866963943397,0.0447678512127941,0.066027209861232,0.0050394769050991,0.3472818499944765,0.4900712941426682,0.009205005846731,1.0,0.878519279059018,0.3572463221808815,0.3410008614129038,0.9499540247749126,0.022184732019681,0.524711817102951,0.0154954113611465,0.0485116829857878,0.99666510706489,0.0124260028731327,0.0407516460627517,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017843551503,0.4131885603866189,0.0900720678891282,O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F,2,2.609738843,554.0000001782171
5440,0.9965221379571976,0.93610986377951,0.0,0.2213009687854132,0.2713724998723041,0.032587057488373,0.209179426279759,0.0106391162415527,0.3522656307922158,0.4755242137901003,0.0155298960727322,1.0,0.8400153068650337,0.3640246958113869,0.396816438804667,0.9811491895771512,0.0103850800317817,0.6943818133134155,0.0,0.0,0.9966141102139792,0.0,0.0275574343173061,,,0.0,0.5908965416086768,0.4131889121160986,0.0,FC(F)(F)C(Cl)Br,3,1.540957009,5680.000002836111
5441,0.5959648200164052,0.9572692417179004,0.032368019952889,0.2447775048281952,0.4971305112857681,0.0363222990127356,0.0109333718800969,0.0459601139558327,0.352424693064878,0.3574594185082975,0.0486632600608939,1.0,0.61535241137039,0.3572525664849758,0.1761909179299944,0.9500657573326682,0.0109343638668953,0.3835308201102907,0.0293672886622007,0.0,0.8543389857313012,0.0148467838686365,0.0457646779277651,0.0853317193120305,0.0048356959214902,0.0106345587246763,0.0347855444683222,0.4877089588559453,0.2112855052980544,CO/N=C/c1ccc(OCC(O)(Cn2cncn2)C(C)(C)C)cc1,2,2.557,921.8626960666907
5442,0.5742386458338056,0.9378620735197796,0.0257606049209208,0.0307413018675205,0.4079888745788627,0.0567332980364574,0.1357304602385839,0.0396104487807073,0.3490175419159924,0.5696225171266281,0.0103079165089854,0.837039469419447,0.6784306519079641,0.3592249573334135,0.1551935445465459,0.8698214106583501,0.007764696462892,0.4638192373780264,0.0268960686769274,0.1504520922165077,0.8558068027490515,0.0,0.0441510773825151,0.0258174941318504,0.0072535438822354,0.0,0.1650821889363617,0.4879583168117547,0.082317975494416,COP(=O)(OC)O/C(C)=C/C(=O)N(C)C,0,4.420857528,8.99999999248143
5443,0.9956571203759614,0.9354486335538732,0.0311922247075357,0.2704694637039174,0.6229043968461649,0.0697452436308173,0.0119847074983409,0.0405380883436875,0.3488797921817353,0.4017613295175591,0.1532386340077721,1.0,0.5602564644448593,0.3567718017894171,0.1937441004089716,0.9477273617759636,0.0113037254958742,0.4116312375921358,0.0283004974766976,0.130850488405469,0.9951941992404212,0.0853549990616262,0.0519773695107598,0.5936577776869014,0.2782975403124627,0.0412233981720086,0.0608288218071961,0.4132593010842647,0.0566097310063539,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1,2,2.376633335,2750.9999985777868
5444,0.5741566078881852,0.9361507088210004,0.0184524634296007,0.2657466554048853,0.4439031724299775,0.0354438884111308,0.0111060817445742,0.0242712518917054,0.3472167135908018,0.4709202327036485,0.0489479309358998,1.0,0.5685291446011804,0.3571292492147273,0.1747055160963008,0.9494416860841988,0.006048062309157,0.4620127037629919,0.0167417970223235,0.0611215213057018,0.8566908511957172,0.0088432731222457,0.0249265216267699,0.0772602848334599,0.0287632497431238,0.0060459814369954,0.0348441293735974,0.487913150662754,0.0712785754265305,CC(=O)N(C)C(=O)Oc1cccc(C(C)(C)C)c1,2,2.397,999.400813716629
5445,0.5798439038998622,0.7403907519193229,0.0209426156495575,0.3200586953237886,0.4127724452229047,0.0126340903972739,0.0109741605268287,0.0251354783948393,0.3418295974806439,0.3373355204383287,0.0205244918101572,1.0,0.597425577273263,0.3571843745898076,0.1686063538068814,0.9498234430800676,0.0,0.4756143694790739,0.0190010955263015,0.0821443723099485,0.8585717847559793,0.01366484520812,0.0249064651004233,0.0968676159916614,0.0239506741958061,0.0052359735152472,0.0349003639694968,0.4858977657932385,0.1688320915838426,CCN(CCO)c1ccc(N=O)c(C)c1,1,2.792268672,336.0000000060039
5446,0.4426350076541587,0.9368096358497704,0.0208238484530572,0.259893126710516,0.4897182488974415,0.0471633897729119,0.0660694148169929,0.0244719548651831,0.3488812268867117,0.4399712053379401,0.0754196314701397,1.0,0.6108408526117627,0.3572442598631244,0.2162813863041916,0.9497572860855656,0.0174096151988763,0.4133638044136865,0.0188933388408972,0.0439456013476431,0.856932618598004,0.0261737426134862,0.036634296733793,0.171626741661338,0.0447012572688559,0.024474168643871,0.2040105807936237,0.4878617689241157,0.0,CCOC(=O)C1(OC(=O)Cc2ccc(Cl)cc2Cl)CCCCC1,2,2.060545546,3125.0000016722583
5447,0.5747113855461945,0.748818302338933,0.0197351491518042,0.2805879663529644,0.4483632687344258,0.0354438884111308,0.0087515436940137,0.0481185084975233,0.3489164250699729,0.4468396795840862,0.066961328761825,1.0,0.5960308028882688,0.3591766908552419,0.160157729727923,0.9593940180544516,0.0059250464290919,0.4146356360118862,0.0179055692246906,0.084386735490483,0.856588597928781,0.0282886979555156,0.0327402153700014,0.110531509536629,0.0668855020008918,0.0150990320813994,0.0348439603791233,0.487912884743351,0.1520268670019494,CCOC(=O)C1=CN(C)C2CCCC(C)N2C1=O,1,2.824449549,377.99999982065845
5448,0.5747619761109715,0.9375212442071964,0.0290583740770799,0.2503707667759341,0.512368141588827,0.0363584774466237,0.0120011644879818,0.0387406609472387,0.347262203643255,0.4151365265599293,0.0660363566379191,1.0,0.5845360228459009,0.356417368354082,0.2236957695055161,0.946015861987864,0.0114949015685323,0.5118136081263618,0.0263644690289326,0.1249281873036615,0.8558347830873294,0.1517190628425227,0.0319497884889722,0.2013616998677573,0.298340322375675,0.0811400861152498,0.0348171604504739,0.4879712929557207,0.108142243289822,CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,0,3.970541867,36.00000001222326
5449,0.5749416319235607,0.935222876232004,0.015305132722342,0.2658607169351404,0.4036588496355962,0.0235816948864559,0.0100557150629935,0.0241487285750198,0.3491413828980655,0.3694182625300281,0.0286976568648714,1.0,0.5805189942685842,0.3580587715835818,0.1970592242770588,0.9539562568650888,0.0,0.3967090615291853,0.0138862448591081,0.0,0.8556552758742089,0.0375425420763236,0.0192440284563095,0.0845762194576071,0.0345428495674741,0.0250866569156544,0.0348067907338058,0.4880103271597025,0.0895746894997516,CC1(C)COC(C2C=CC=CC2=O)=N1,2,1.713354301,3699.9999997220216
5450,0.4539156121262391,0.9369882832296446,0.00730814149132,0.2546828912657446,0.3775222089613324,0.0241847378744765,0.0095132928987885,0.0113866123664087,0.3529852858668266,0.3084535014303876,0.0662196999478287,1.0,0.4924846045054522,0.3586167183506766,0.1426021339562097,0.9566858384488868,0.0,0.5608740369704778,0.0066306280418814,0.0,0.8674318839930002,0.0493114917290558,0.013438750053322,0.0210798956867775,,0.0166264489517376,0.0356010563518899,0.4829892071667352,0.0,CC(C)C12C=CC(C)(CC1)OO2,1,2.924888938,200.00000013703806
5451,0.4440643076892863,0.9398496161136408,0.0288327164037292,0.033354052036933,0.4220349908013711,0.0541594070442354,0.1358612902310261,0.0265319034814013,0.3457462967808211,0.5125676724577691,9.134120781371808e-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,2,2.52205265,862.999999224967
5452,0.5818323892924726,0.730381755292472,0.0341574457134939,0.3122383095050328,0.4646464030673636,0.0243615874488421,0.0112633744005591,0.0100163783928855,0.346850576217897,0.4253377629422173,0.0190403006249754,1.0,0.653662099173727,0.3571502233075926,0.2525757376577506,0.9496089174047604,0.0097736152339144,0.5238053779341646,0.030990822722293,0.106155529247865,0.995357553843083,0.0188198835219952,0.0361048373497143,0.1852308338041024,0.0191754998287492,0.012091962873991,0.0349775561981233,0.4852275369519961,0.1260847232013509,O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1,3,1.639034341,6251.000004017722
5453,0.4423161201691661,0.9354194262596772,0.0177200657178487,0.0260121044747939,0.4083604659883871,0.0454825066417304,0.6409743085313713,0.0347873513562949,0.3490980709918671,0.4013799556609535,0.0587948184494885,1.0,0.5626491756811854,0.3626338568325096,0.1392561829231405,0.490568454136134,0.0084974401027339,0.4098247784454162,0.01607729746233,0.1123379930727042,0.8565495686563446,0.0,0.0324785899817727,0.0256953238490312,,0.0,0.1399236584105483,0.4879318972618539,0.0,CCOC(=O)CC[Si](C)(OCC)OCC,3,1.079,19538.819187693447
5454,0.3469597505246862,0.9361492698517928,0.0,0.2413162297898695,0.3729213191785103,0.0,0.0665652488474651,6.257541731269304e-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,2,2.242941136,1510.9999987316023
5455,0.5742236175617392,0.7286816592590104,0.002565371444407,0.0951778115686943,0.5701612564652446,0.0,0.1390938354729735,0.018704192854407,0.3488852595748271,0.3254237174370687,0.0387207661673975,1.0,0.5613096198475274,0.3572698854967124,0.2616779791550918,0.8341032487650321,0.0,0.4998048284331654,0.043555252240441,0.1145268778211588,0.7130103935218988,0.0253780338105329,0.0400477030151453,0.3453268156480377,0.0432897167775081,0.0279251920813186,0.1753686101477057,0.535537687810235,0.0777551519374928,S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,3,1.940316297,6250.999998950045
5456,0.4428891732529014,0.9585506127960308,0.072380688453849,0.235197671413738,0.6449242840491333,0.1570691550435117,0.0103357978637461,0.1250277990510626,0.3490548625433253,0.4190479059777264,0.2910465754145001,1.0,0.52965983721814,0.3584165344708465,0.1524826829140329,0.9557248514217512,0.0788180739444244,0.4193374418559428,0.0656705159749285,0.1345389845863717,0.8566891212605665,0.1622460943079494,0.082885560534574,0.4640620906119499,0.338967133814106,0.1130114682954793,0.034892301136388,0.4878930019854024,0.0,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,0,4.507969435,23.750000000263277
5457,0.5737016309676595,0.7599889568248204,0.0231833567568637,0.3188740886061862,0.4271565054397903,0.0362157852837298,0.0123828224422373,0.0185086389787698,0.3490294956902537,0.4638486025376302,9.134120781371808e-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)cccc12,1,2.864151357,297.0000001976683
5458,0.44287324604304,0.9393152793359876,0.0213741364635087,0.019941693232387,0.4519066753212426,0.055536063726174,0.1429339451061523,0.0242560780007367,0.3514008659471175,0.5309290388512027,0.0884115899216238,0.6937799110609162,0.701489079548571,0.3622396561314295,0.1614197224647459,0.8266055143928047,0.0142082369974163,0.5374409940722145,0.0379662721574684,0.0,0.8551505499711167,0.0,0.0582588513448464,0.009183007201629,0.0083032349909804,0.0,0.2040017926958606,0.4880801167375871,0.0,CC(C)OP(=O)(OC(C)C)OP(=S)(CCl)OC(C)C,0,4.292203135,18.000000017116307
5459,0.996403255975604,0.967709440025668,0.0,0.2261928262618848,0.4792550276891714,0.0434494099844974,0.0663735436367932,0.0262715462439268,0.3537343871690159,0.4491998883727162,0.0572974813784761,1.0,0.7405222357315223,0.3588755018407865,0.379303633739303,0.957284038558476,0.043855797106548,0.6614808766494374,0.0,0.0539789362881981,0.9962493812363477,0.2803737834162876,0.0579031626028001,0.0477330212320359,0.0426752498792811,0.1823749189124395,0.2040473457629889,0.4131182536419272,0.0,FC1(F)CC(C2CC3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)C1(F)F,2,2.8899421010000004,550.0000000455822
5460,0.5760197875204376,0.9379951158413128,0.0338130208436429,0.2622973957013547,0.4280556628011085,0.0379022711918217,0.011015312489582,0.027598080768461,0.3526370899896167,0.4133077180140623,0.0279555612722805,1.0,0.6510172188898388,0.357191295270313,0.217356918916467,0.9497516634395344,0.011474890346377,0.592963873562189,0.0306783283346204,0.0,0.7218888326878724,0.0512876611965603,0.0308450308850493,0.1058715816409443,0.0271744562574519,0.0174812332835448,0.0347540787109214,0.4882602934537701,0.1561679929980621,CCC1(c2ccc(O)cc2)N=C(O)N=C1O,3,1.467811271,7500.000006443782
5461,0.5958730967452459,0.757103236787746,0.0277677705417763,0.3356379950345008,0.4379339630695523,0.0235816948864559,0.0106935217673135,0.0226626006879328,0.3491478840889772,0.4387850242824403,0.0103079165089854,1.0,0.6407236650330715,0.3574504826113922,0.2184845424240015,0.9510911656861242,0.0059250464290919,0.4145460029238144,0.0251935130475386,0.0,0.8565250659436925,0.0330126045642446,0.0323686855572506,0.1110230668967875,0.0456588129002588,0.0168920551008236,0.034839313876078,0.4879540843727458,0.2228340151685389,CCOC(=O)c1cnn(-c2ccccc2)c1N,2,2.665121127,500.00000014333347
5462,0.439583571474629,0.9351925835905788,0.016017735901344,0.2603173095622747,0.2707471917108931,0.0252681807945478,0.0074686616766965,0.0237443960008886,0.3524658694710768,0.2730405536690619,0.0205244918101572,1.0,0.4939009570035041,0.3604674159832077,0.0904417643839736,0.9657301441308128,0.0,0.6886681087480317,0.0145327849715342,0.0236892679203112,0.7111716087954669,0.0,0.0111573824384712,,,0.0,0.034744513819385,0.4882608856720061,0.0,CC(C)(CO)CO,3,1.17692187,6929.999996134114
5463,0.5744483772360371,0.9440014190288814,0.0330766642253409,0.0312185030466546,0.5295821223582025,0.0445509096199252,0.1359128603173934,0.0249923219565014,0.3468097226586737,0.4416971817066726,0.0154882171170508,1.0,0.6551658215196888,0.3569728474580217,0.2782976192194183,0.8463981134903354,0.0272966106690729,0.5455592261869694,0.0330202402974084,0.0,0.8559608233807998,0.0621599324141427,0.0451837996933042,0.2522837156929823,0.0521691626854902,0.0394457470860845,0.1745499626387943,0.4879220417778629,0.0950230451440259,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1,2,2.3633199190000003,1700.0000001272706
5464,0.4428033505873245,0.7280729375474231,0.0354401314356974,0.2725413390803266,0.5219422084650096,0.094041395220036,0.0078539292303132,0.0789191196567202,0.3488888316340452,0.3987361365665747,0.0584224106444807,1.0,0.5324292206495541,0.3602170683972714,0.1340534963092309,0.9644535324274448,0.0,0.4127484579808606,0.03215459492466,0.0578070073658518,0.8569589707068476,0.0084593446035109,0.0511292597337824,0.1574555619250259,0.0349164124699611,0.0181379443109865,0.034873697266553,0.487863525722959,0.0,CCOCCOCCOC(=O)C1CCC(C(=O)OCCOCCOCC)CC1,2,2.167427936,2750.99999720404
5465,0.4431996686457309,0.9391660887754476,0.0317860606900374,0.0295688782952337,0.409187550161125,0.0785499787354788,0.1358072945965743,0.0288113273122733,0.3490280090670952,0.5705685464439297,9.134120781371808e-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,1,2.957290179,287.0000000038649
5466,0.5761381433787836,0.9378591239025909,0.0226686989053623,0.0145626880443569,0.4473170981523484,0.0221207302102679,0.1437324144462763,0.0231337880963476,0.3490496408718951,0.5039034142227726,0.0189796279534125,0.9131290614290468,0.798223593136492,0.3586169816526404,0.2460690300561486,0.8231204556014976,0.0111394562161804,0.4284700101012453,0.0447046568847541,0.0851701820327691,0.8580679277289713,0.0447830342499806,0.0528606255389169,0.0682420819232591,0.0274166778706938,0.0153127749505577,0.1749161054591408,0.4877714416821739,0.1488041980748345,CCP(=S)(OC)SCn1c(=O)oc2cccnc21,1,2.8110000000000004,470.2719193480437
5467,0.4414716096406035,0.9378573970834266,0.0104119242265286,0.0231721450691961,0.3684224545603349,0.02248664393561,0.139171565815738,0.0187858298740258,0.3514591985666686,0.3701674076292796,0.0496900265284907,0.8940375520575986,0.5891683894806555,0.3624938014983654,0.1268099618761344,0.8416693622571333,0.0065219749053461,0.5217730182288788,0.0220577935022718,0.0521241966229232,0.8541547576279914,0.0,0.0262017282785279,,,0.0,0.1745770953155122,0.4881489667885129,0.0,CCCOP(=O)(CC)SCCC,0,5.0675233980000005,1.7999999996807055
5468,0.4539164465053951,0.9364697191580048,0.00730814149132,0.2682633665264194,0.411665572293253,0.0241847378744765,0.0110160115888745,0.0057245938918607,0.3529747680191081,0.3057486385218848,0.0677038911330104,1.0,0.4785373728872386,0.3571975711880242,0.1465740818432301,0.949798004564798,0.0055595223406923,0.5588515930264482,0.0066306280418814,0.0,0.8674319315992273,0.0044862449501523,0.0129279727823507,0.0392661070671372,,0.0069812980203296,0.0356010782350515,0.4829891981414848,0.0,CC(C)(C)OOC(C)(C)c1ccccc1,2,1.6388094130000002,4784.999997542833
5469,0.5756399252646485,0.9389102809436588,0.014184762168689,0.2668268440825797,0.4632186282118901,0.0126340903972739,0.0115156440891727,0.0293090664417496,0.3555693782600843,0.3523715230777012,0.0085390544487978,1.0,0.5569160961086472,0.3569126553337237,0.2443517523035739,0.9484185233444524,0.0056825382207575,0.5062994161735039,0.0128697401267936,0.1016479659436128,0.7184076241664479,0.0872320432619551,0.0203621388531066,0.1911784214038786,0.0479013483916122,0.043719841903363,0.0347354210221788,0.4883121199176313,0.1419172397226808,OC1(c2ccccc2)c2ccccc2C2=NCCN21,1,2.92134133,299.99999998681113
5470,0.5956369181680314,0.7294305412772848,0.0139195154298382,0.2980676778021418,0.4755766772634389,0.0,0.0660274195675609,0.0484041649072842,0.3544955311714551,0.3223208475578996,0.0197823962175663,1.0,0.5774603096631387,0.3574483813838666,0.1928680800441456,0.9509293062576388,0.0,0.476230326591322,0.0126290835293906,0.2430114180710083,0.7167262156224266,0.0334718981740098,0.0340185728770325,0.1460493778269261,0.016102458909502,0.0289208242716261,0.2040017864832583,0.5276570877881668,0.252358747507139,Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1,2,2.728175727,569.9999997386418
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5472,0.5740443923376797,0.9377175811922832,0.0092915536728755,0.2517835502070983,0.4845269842821349,0.0126340903972739,0.0110618310975866,0.0300259220425637,0.3555669831440757,0.3029688200920868,0.0936264952947106,1.0,0.4673335281387656,0.3571966162604216,0.1431847803135018,0.9497914719237514,0.0055595223406923,0.5402647089147603,0.0084301646881341,0.0286317194552897,0.7122591131487221,0.0153169983529379,0.013313539878093,0.1385285067830079,0.0072535438822354,0.0464028171215999,0.0347353949152334,0.4883121365576474,0.0626869307759052,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,2,2.267062259,1629.9999994752209
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5493,0.5755702332708343,0.9390755205336976,0.0325620063738395,0.1172408735571198,0.4464102458328047,0.0371303743192227,0.135645223522329,0.0395300057025101,0.3415592744689881,0.4474946544639879,0.0275291355380874,1.0,0.6784983608809271,0.3592852685587954,0.2010872361485272,0.8493715076338212,0.0230692730210233,0.5781946001179212,0.0386307717174619,0.0481345406657507,0.8556661804541676,0.0181218493140371,0.0373141321050484,0.0595758238221314,0.0387730376799495,0.0027206916466479,0.1745016967758345,0.4880063644737419,0.1378974454661172,C=CCSC(C)C1(CC=C)C(O)=NC(=O)N=C1O,1,2.88960608,345.9999997906794
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5497,0.5742610892226498,0.7542118901743219,0.0380055028801045,0.3146057832611049,0.5594686999102424,0.094041395220036,0.0111922345514985,0.0914991387593261,0.3489068963521206,0.4334734858444686,9.134120781371808e-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,2,2.676245369,1000.0000007897586
5498,0.4423126572127756,0.7073252421146186,0.0215245749124091,0.3004572301069315,0.379486730617452,0.0363584774466237,0.0070221931744939,0.0171051647851753,0.3468281024248693,0.3932832335420415,0.0766292744690516,1.0,0.5096957938193044,0.3610273137734566,0.1290042476489427,0.9684134876820892,0.0059250464290919,0.5190557425824917,0.0195291032847829,0.0561790697707233,0.8558203802109099,0.0,0.0168539429059039,0.0534679433120844,0.0018133859705588,0.0,0.0348430569414878,0.4879126653570098,0.0,CC(=O)CCCCCCCC(=O)O,2,1.778736919,3100.0000025857535
5499,0.4413922954534848,0.936149232781968,0.0067578534808685,0.2657566659636742,0.4119672633907798,0.0118621935246749,0.0113167676765313,0.0064171610508044,0.3417979797182393,0.320037656474143,0.0584224106444807,1.0,0.4429398271853096,0.3569691880048242,0.1545179776172711,0.9486898499138195,0.0,0.5333918215885001,0.0061313553995079,0.0258894014028364,0.8546104695041415,0.0088432731222457,0.0056585322843669,0.1191699825629782,0.0140064392381388,0.0060459814369954,0.0348049635446092,0.488021221959151,0.0,CC(C=O)Cc1ccc(C(C)(C)C)cc1,2,2.1672812,1390.0000015625776
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5501,0.5815912834668653,0.7442769590184998,0.0363388032225499,0.3341802158459698,0.3909144517515953,0.012180793724421,0.010733439623409,0.015115935560684,0.3472935190756028,0.451992634144074,9.134120781371808e-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]1,3,1.4572309490000002,6251.000002249892
5502,0.5769657021501022,0.7078144474489299,0.0198301629090045,0.3347966869045891,0.2677615743295912,0.0235816948864559,0.0052547899951482,0.013284044807376,0.3252546953454602,0.4207768819988887,0.0095658209163945,1.0,0.6952559932403728,0.3622153615300229,0.2064596892610525,0.9748754275259958,0.0059250464290919,0.4066727778857407,0.0179917745730141,0.0,0.8565144610470956,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.0348405845986772,0.4879505031980862,0.1513938060383912,COC(=O)CC#N,2,1.655978128,2187.9999994912014
5503,0.439428812696192,0.7621084202836448,0.008008867950672,0.2868283811320845,0.3579782619818704,0.0126340903972739,0.0661765503301202,0.0052246875684245,0.3542251174618501,0.3859937017102759,9.134120781371808e-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,1,3.219159603,140.00000012845663
5504,0.9956563250293412,0.9389108258566145,0.014184762168689,0.2668257987341174,0.4720067662158063,0.0234964428933982,0.0115189709763786,0.0293090664417496,0.3546964927971395,0.3592318925084267,0.0085390544487978,1.0,0.6182882037550533,0.3569109233743292,0.2554488511594232,0.9484088134348864,0.0056825382207575,0.5063140597117963,0.0128697401267936,0.1016479659436128,0.9951924375950544,0.0937348093008138,0.0262191789539926,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.060828776599055,0.413259602926976,0.1348348313704041,OC1(c2ccc(F)cc2)c2ccccc2C2=NCCN21,1,3.127576109,199.99999979512657
5505,0.4399793196248349,0.7033542773827762,0.011662938696332,0.288935864173692,0.2666720494210046,0.0243535917590549,0.0053071796913397,0.0247526921573888,0.3524214474120872,0.2858596774115755,0.0295314241124171,1.0,0.4939009570035041,0.3624459531156798,0.0904417643839736,0.9752610136798104,0.0,0.4961631061409259,0.0105817065067078,0.0289035036829259,0.8532391420903215,0.0,0.0118920475698645,0.0149057371868254,,0.0,0.034757117834108,0.4882129080506887,0.0,CCOCC(C)O,2,1.374202428,4399.999998818165
5506,0.576816375907957,0.7200243693264325,0.0311724301747857,0.1184575904089956,0.4358859879611073,0.0117035302354748,0.1356452819426834,0.0101390340728975,0.3544872727607335,0.4363378170540439,0.0262129916839381,1.0,0.6961635016564469,0.3583611162236862,0.2386595268918439,0.8493585095150576,0.0,0.2508408350642185,0.0373700184982309,0.1009545200515527,0.9951922368790056,0.0286992689540778,0.0387789925734448,0.0920236173766621,0.0299713482818298,0.0091875655461438,0.1745016969516513,0.4876996032520839,0.2894126550053597,Cc1cc(SCc2ccc[n+]([O-])c2)nc(N)n1,2,1.948,2798.955275403972
5507,0.4422955695279007,0.7070110674900838,0.0140659949721886,0.2867628874759446,0.3327143809122252,0.0353011962482369,0.0059423286268486,0.0261332512556642,0.3473185783165001,0.3914834114390455,0.0390059038209979,1.0,0.5249311953998944,0.3618789838965161,0.1192457734740852,0.9725714397209904,0.0,0.4100905229779008,0.0127619834413893,0.0894828404186997,0.85653237753433,0.0,0.0181399418617229,0.0277427029091172,0.0036267719411177,0.0,0.0348413730192669,0.4879387201678882,0.0,COC(C)CCOC(C)=O,2,1.540623687,4210.000000852647
5508,0.5747169442232567,0.7427518667032855,0.005103030542964,0.2850368283428457,0.4031644292272408,0.0,0.0115921521243994,0.0051008047451051,0.3530575061087954,0.33826877830894,0.029998971518738,1.0,0.4591856450690206,0.3566424881280824,0.1928401200423676,0.9472399946897028,0.0,0.5175103543236241,0.0046299455828738,0.0484729743787508,0.7167321076335694,0.0230495558237507,0.0068639851144405,0.1441600919942737,0.0349164124699611,0.0101017490821426,0.0175683431408896,0.5354240456512757,0.0922869816823718,CC(C)Cc1ccc2ccccc2n1,2,2.25920493,1019.9999994176666
5509,0.5736914026289515,0.7399113542389242,0.0084166353253231,0.2865313183637003,0.3868201916899745,0.011719501361781,0.0109583055191975,0.0204817560767915,0.3524339989264691,0.3303990040489135,0.0286976568648714,1.0,0.5152398226518565,0.3572329316276654,0.1487134097944278,0.9499415545839124,0.0,0.3752830784235085,0.0076363571056554,0.0264315859727644,0.8535888570935868,0.0103605389184842,0.0124375176407857,0.0921160064967461,0.0239506741958061,0.0060459814369954,0.0347571698327814,0.4882212397573545,0.0889088584048556,CNC(C)Cc1ccccc1OC,2,2.454150111,629.9999995561587
5510,0.5737014068894208,0.7521936955436354,0.0151744888061917,0.119131910186514,0.4125843871593204,0.0235816948864559,0.1356644314910801,0.0196703903105763,0.3490080718911638,0.4636108822688921,0.0277482026646801,1.0,0.6306314943192556,0.3570073137299838,0.1929087692144876,0.8489772960275895,0.006048062309157,0.4619246829664504,0.022855192974264,0.0522484039560322,0.8566156596888724,0.0166750357136659,0.0247867292767953,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.1745026069418453,0.4879539892360397,0.0770298796789031,CNC(=O)Oc1cc(C)c(SC)c(C)c1,0,3.773002654,37.99999995992024
5511,0.5759533009144435,0.7461136224854726,0.0217660682119598,0.0575539883990606,0.4759553233719678,0.0112639860736859,0.1356889775234516,0.0289901131641142,0.3529552203074749,0.4235610703842718,0.0161889457900842,1.0,0.6273839565223714,0.3572513471514187,0.229494158893145,0.8488076894467157,0.0110929921398446,0.2714305915157069,0.0197482085451051,0.1597750366409747,0.9948843279078796,0.0477040413872374,0.0335690250992588,0.1654430119502341,0.0498921091462216,0.0272788334390237,0.1745082554049367,0.488355680688162,0.1834549126045208,CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1,2,2.362306993,1300.000000444223
5512,0.4434078759916349,0.9410171330401756,0.0215245749124091,0.0322100917340498,0.4838647222560333,0.0320905086442613,0.1359166981473497,0.013174307200049,0.3457480008486709,0.451518467889567,0.0845950809161654,1.0,0.544125956082243,0.3558468820195651,0.1836111216556178,0.8461912223647757,0.0100431069485116,0.5581192037301157,0.0225391066970779,0.0235634225427433,0.8550258626317856,0.0247153989368257,0.024045382616841,0.2445040952007576,0.0668855020008918,0.0097704595929938,0.1745516932283976,0.4879633468795156,0.0,CCCCc1ccc2c(S(=O)(=O)O)cc(CCCC)cc2c1,2,2.408855684,1249.9999998153808
5513,0.4423091831066781,0.7440999062843501,0.0140659949721886,0.2922906886407321,0.433537539387435,0.0353011962482369,0.0661215344612378,0.018946063281924,0.3490901542676765,0.4562655342138305,0.0295314241124171,1.0,0.6817870499137922,0.3574547940867843,0.2690856204574057,0.9505819751250628,0.0059250464290919,0.3955458156734062,0.0127619834413893,0.0265388823119662,0.8565713433001644,0.0181055276248427,0.0364662006644135,0.0988062179421008,0.0673610030641441,0.0045344860777466,0.2040193848087343,0.4879380543503617,0.0,CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.778976649,494.99999958580776
5514,0.4423411913867892,0.7535071498823388,0.0171697777073972,0.2289928970911284,0.5696237196010426,0.0354438884111308,0.2091796529523047,0.0119430526340635,0.3489167024681311,0.4240857009736204,0.0365050688569554,1.0,0.5199308156802062,0.35660572962218,0.2772313928855877,0.9468268313615076,0.0117990747112911,0.4455359678891694,0.0155780248199565,0.045456462793207,0.8566755673084171,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0364592637582459,0.5908965451605693,0.487913182816041,0.0,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,0,6.417825296,0.1999999998938847
5515,0.4394276896803613,0.7394737132771761,0.008008867950672,0.3235836645744455,0.3209322736647308,0.0126340903972739,0.0109536467121883,0.0052246875684245,0.3526891690997299,0.3295027118657436,0.0197823962175663,1.0,0.4817984274499101,0.3572287563900498,0.1798932246084694,0.9499126375522624,0.0,0.6146985934670769,0.0072663924857671,0.0,0.7122057255036559,0.0125062767852494,0.0058371831481013,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0347353852784487,0.4883122426055338,0.0,CCc1ccccc1O,3,0.888296822,15800.000010170897
5516,0.5815991541766927,0.9390756129396024,0.0490152219956847,0.0290005858213316,0.6294836137017406,0.0694413628345733,0.1357860362054819,0.0855910751059448,0.3472155188417906,0.4436222580469127,0.0669556247560706,0.823849754368411,0.6150020513283995,0.3570350814162246,0.2034333468403926,0.8682690904707796,0.0298423629444212,0.4160150014237826,0.0479948276791005,0.2957254287531279,0.995203195142563,0.0624597131791574,0.0793843617461536,0.4699479387808397,0.1820421404004215,0.0471144146448353,0.165080985287475,0.4852828594394366,0.1067115331792752,CC1=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C1P1(=O)OCC(C)(C)CO1,1,3.557775631,193.9999998532286
5517,0.4425681893509674,0.7073332274602008,0.0295334428630812,0.2979635544740145,0.4741981005545111,0.0489925678438977,0.007416839750909,0.0224553625521826,0.3468281023860788,0.3963328570559091,0.1516830165451077,1.0,0.4813937836760906,0.3609024319963793,0.1172174662388172,0.967916904460636,0.0118500928581839,0.5795569696559089,0.02679549577055,0.0561790697707233,0.8558312328950893,0.0,0.0224748634385097,0.0607428752118656,0.0008533581037924,0.0,0.0348564104043355,0.4878636938192685,0.0,O=C(O)CCCCCCCCCCCCCCCCC(=O)O,3,1.7016241980000002,6250.999994035671
5518,0.4394235959827748,0.7042773085897863,0.008008867950672,0.287024292661851,0.3133655797735308,0.0126340903972739,0.0084811348076372,0.0113950958760366,0.3418098843577796,0.2669453964661847,0.0572127676455688,1.0,0.4379473440926377,0.3594906429191611,0.1026018572902611,0.9609831412091218,0.0,0.675901569057834,0.0072663924857671,0.0,0.7113025498892251,0.0,0.0057190709954536,0.0341831316257422,,0.0,0.0347353303065931,0.4883122895387732,0.0,C=CC(O)CCCCC,1,2.698005713,257.0000002165453
5519,0.5747149559335998,0.9363688326424192,0.0316316633345869,0.2687778050901021,0.4959882120852423,0.0471633897729119,0.0660274296842924,0.0560769515205624,0.3489166248149688,0.4080598263596077,0.0287893285198262,1.0,0.6711138520976218,0.3574603082480209,0.1910427328600958,0.9509035459022424,0.0174093012100928,0.3935011367202511,0.0286991972126937,0.0792362395844009,0.8559019632743308,0.0188507852378826,0.0512923022190741,0.1004780166883525,0.0215683802248714,0.0159805426828953,0.2040017878923997,0.4879712866998206,0.160764649900468,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(=O)NCN1CCOCC1,2,1.949172805,4000.000000912274
5520,0.1278262067943854,0.9363968335430264,0.0,0.2452656696818793,0.3164778794802535,0.0,0.1355731249130832,0.0048612694010388,0.3524333037061455,0.2241569421117997,0.0676533411501835,1.0,0.4232143842294713,0.3599015989230171,0.1015233425345339,0.850729333844587,0.0,0.6778076985054196,0.0139365313122968,0.0207670701090875,0.5716058457465057,0.0,0.0055372107597371,,,0.0,0.1744982633966318,0.7900490922282957,0.0,CC(C)(C)CC(C)(C)S,1,3.449238014,51.999999995249645
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5522,0.4423437777726882,0.9392126241565436,0.0300837308735327,0.2181284191831363,0.5377059417856395,0.0605693770427848,0.4201486054835806,0.0164210811358595,0.349104152095692,0.4316732770488971,0.0083561779174827,1.0,0.6603707996275184,0.3566770061372906,0.438488297011989,0.8650954498090896,0.0114845687697843,0.4165272520387013,0.0272947684129236,0.024338748829441,0.8566420860068591,0.0997268543515033,0.0551632110392099,0.2627487499780239,0.3607673544949805,0.030910299310456,0.9999825397046442,0.4879247112798315,0.0,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,2,2.48376762,2744.00000267139
5523,0.4394214992457219,0.5230539225492457,0.008008867950672,0.3184431930201991,0.2654883583347613,0.0126340903972739,0.0087225743241764,0.0119034857091006,0.3524256089843601,0.2634323175615861,0.0292568759261472,1.0,0.4549299252087643,0.3592615283363521,0.1050752565993124,0.959883227509536,0.0,0.6634280141496447,0.0072663924857671,0.0,0.7110143303819757,0.0,0.0056505834416551,,,0.0,0.0347352966749652,0.4883123055548891,0.0,CCC/C=C/CO,2,1.4566306080000002,3499.999995983699
5524,0.44281747458879,0.9378665035117674,0.0177200657178487,0.0307399787866643,0.472087694457542,0.0448711045117825,0.1357305743883639,0.0134201716986649,0.3515661817869886,0.5705609660117503,0.0205244918101572,0.8244508724644652,0.7547062181831445,0.3571032283236853,0.2799249473581002,0.8698213421541933,0.007764696462892,0.4733795655185269,0.0196009410750525,0.0682843501770841,0.8551127396779368,0.0154168328399009,0.0560659292610776,0.1101692931931604,0.0668855020008918,0.0052359735152472,0.2040305109273126,0.4881069306588084,0.0,CCOP(=O)(OCC)OC(=C(Cl)Cl)c1cc(Cl)cc(Cl)c1,0,4.294486067,19.999999980337968
5525,0.5752270432618884,0.7656393392359667,0.0489914685563847,0.3187801530967825,0.5401652836231188,0.0593109676233746,0.0109205564500343,0.0973519179214958,0.3485311288931102,0.4318853459118129,9.134120781371808e-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]c1-2,3,1.739222025,7500.000004394583
5526,0.4422715279703286,0.7543404188223946,0.0227755893822126,0.3209498348661568,0.4379311511718865,0.0371303743192227,0.0119192866881464,0.0164210811358595,0.3473536152933146,0.4234484154942174,0.0098403691026644,1.0,0.5348602682304017,0.3565056018099723,0.2457421634448269,0.9464068612695395,0.0059250464290919,0.5830150252846915,0.0206641403710421,0.0,0.8556593338074442,0.0178692863645086,0.0171726890143096,0.2141013118609797,0.0823457121221682,0.012091962873991,0.0348401290756579,0.4879408895075765,0.0,O=C(O)c1ccccc1-c1ccccc1CO,3,1.545491721,6500.000005744531
5527,0.4422710330554398,0.9379368511323332,0.0104119242265286,0.2565386304624436,0.4741185068116748,0.0235816948864559,0.0114487640695737,0.0060968568336358,0.349089240551674,0.3986955783843726,0.0711398209096949,1.0,0.4654935988307308,0.3568529521721356,0.1635929227750258,0.9481177605917932,0.0,0.4159512364812467,0.0094466694204486,0.0,0.8565210024305728,0.1469526895002232,0.0125426338164628,0.1416240295168459,0.0854742184587049,0.1588138797951931,0.0348393144587459,0.4879542372184414,0.0,CC(C)=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C,3,1.456952332,10000.999991561057
5528,0.5741374149108489,0.7481724180986769,0.0116946099487321,0.2760892914077331,0.5086749648674498,0.0235816948864559,0.0115788555731781,0.0375768894484511,0.3491607733423719,0.4009886755229688,0.1118333591192814,1.0,0.4977103936712234,0.356860662988848,0.161010833484517,0.948156510444544,0.0,0.4127347299588726,0.0106104416228156,0.0572634389105794,0.8565502585402841,0.0559806458707313,0.0196965140204359,0.3332973412248686,0.1070081729675076,0.0674918236217493,0.0348393512237398,0.4879541161962889,0.0526309215258797,CN1CCC(OC(=O)C2CCc3cc(C4CCCCC4)ccc32)CC1,2,2.7759883210000003,571.9999994036305
5529,0.5745843985534183,0.756656023319288,0.0281438666640273,0.1158019426296555,0.5063040407858829,0.0237243870493498,0.1357578363822378,0.0164266807945293,0.3488890061469483,0.3974381324389596,0.0103079165089854,1.0,0.709564084939443,0.3572657574724966,0.2880062520224435,0.8480394659965359,0.0,0.5590804266912718,0.0356782385373825,0.0711924829026316,0.8558242507962482,0.0437967548645219,0.0446322107298634,0.2010731695334521,0.122602563803155,0.0428309631950246,0.2040017904179291,0.4879708783713171,0.152000736881782,Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1,2,2.0932453630000003,3000.000001195357
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5531,0.5743379547243446,0.7521485756563772,0.002565371444407,0.1188471659060984,0.4775380628692035,0.0,0.135645793050142,0.0324965859004493,0.3529452172408728,0.3371747181343983,0.0240132426254404,1.0,0.591145118037869,0.3574195450524493,0.2259758959044369,0.8492506732672399,0.0,0.4943297694586689,0.0114150248738348,0.093437622165546,0.7138237889263249,0.0371736946416359,0.0270876675801575,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.2040017886723708,0.5355103800985465,0.1274950273437545,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,1,3.143782265,229.00000018594127
5532,0.5957707226550168,0.7634298341601934,0.0578752548546091,0.3240677304879085,0.4693442401863508,0.0360810888106231,0.0107163592636807,0.0249415534342988,0.3468509031738994,0.5082982971375283,0.0098403691026644,1.0,0.7612533702796,0.3573893818166287,0.3125424478133184,0.9508366860580468,0.0267116079151411,0.4007520974774352,0.0525098327975431,0.0265388823119662,0.9953584327983644,0.0492815911904592,0.0701496606079317,0.1032625332806842,0.0914715244990781,0.0168366499899104,0.0349815023047689,0.4852275401811212,0.324801249729834,O=c1[nH]nc2n1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC2,2,1.878839269,3690.000000573587
5533,0.5747674111482459,0.934979459567332,0.0,0.2633445179495677,0.4937210937621128,0.011091493833384,0.0114108991302389,0.0259675627741711,0.3524241317326516,0.3745475641674349,0.1344011248444428,1.0,0.4039165086900684,0.3568672626110468,0.1127328377432554,0.948196564335651,0.0,0.5195111574979847,0.0,0.024338748829441,0.5934094684721384,0.0144410045370474,0.007031815537949,0.1269813129831632,0.0239506741958061,0.0052359735152472,0.0175720277689939,0.5354106994162213,0.0551503626838052,CCCCCCCCCCCCc1ccc(C)c(C[N+](C)(C)C)c1,1,2.9319674210000004,388.9999995538923
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5535,0.5749345022686041,0.7460143509589539,0.0233140006730141,0.3351395614251361,0.4559003954407656,0.0362157852837298,0.0111598243744692,0.0247284037155184,0.3473529106885936,0.4284217203199508,9.134120781371808e-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,2,2.231,1499.7016948833373
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5538,0.4399564786287864,0.7381872504313857,0.032035471802688,0.2268444927376994,0.3686470853775569,0.0505363615890956,0.2092159288825673,0.0561688730271046,0.3524252994539283,0.3430038609370636,0.0361190704168532,1.0,0.6739850956327992,0.3613841538501393,0.190349779744424,0.9697263240372002,0.0242348363867545,0.6890759789159437,0.0290655699430685,0.0466356948925825,0.7118466959206241,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.5909052746041398,0.488257843833054,0.0,O[C@@H]([C@H](O)[C@@H](O)CBr)[C@@H](O)CBr,2,2.312,1501.4219898317954
5539,0.5739659665527819,0.9349784806424914,0.0147983926839406,0.1176229357703948,0.4278033789546731,0.0237243870493498,0.1355942533168845,0.0195161920619675,0.3489242325067523,0.4036472369130589,0.0047019124226046,1.0,0.8408252261325836,0.3570662153158412,0.409264782919279,0.8507694751001781,0.0148281640904599,0.5504050870531527,0.0225139634704836,0.052269260646247,0.8558485862899036,0.0541183417236946,0.0425186458210756,0.0887033161588275,0.0615483608011545,0.0254889786194591,0.2040281981762614,0.4879716171930648,0.0857958455474729,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,2,1.932412263,3464.9999995600224
5540,0.441392020108875,0.7042786651472563,0.0067578534808685,0.2844779253136439,0.3652811890157224,0.0118621935246749,0.0072881887446706,0.0064171610508044,0.3418094382915121,0.3164345526177488,0.0868458497702233,1.0,0.4219174326533594,0.3607937632785801,0.1005285666929681,0.9673180471495764,0.0,0.5332992553111446,0.0061313553995079,0.0258894014028364,0.854610127659677,0.0,0.0056445065364494,0.0355770767968034,,0.0,0.0348049552954726,0.4880212453316866,0.0,CCCCCCCCC(C)C=O,2,1.602713342,4251.000001793311
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5542,0.5734189470960918,0.9356420582456836,0.0414259981393139,0.2536042806671427,0.4317611158472465,0.0471633897729119,0.0078336232357145,0.0257393021674887,0.3468281064868617,0.4653543551732449,0.0584224106444807,1.0,0.5992065665343869,0.3602083435712445,0.1270521164683397,0.9644909721854183,0.0120961246183141,0.4292618256813963,0.0375855318690396,0.0236892679203112,0.8568355837909527,0.0,0.0354884045735735,0.0391450452989252,0.0024178479607451,0.0,0.0348579454153214,0.4878625821141064,0.1246437314031827,CCCCC(CC)(COC(N)=O)COC(N)=O,2,2.570618765,662.0000002206134
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5554,0.4394265311141994,0.936149367787381,0.008008867950672,0.2686863316254664,0.3870313751630202,0.0126340903972739,0.0112923918544997,0.0052246875684245,0.3524293473813382,0.3000535896788366,0.0579548632381597,1.0,0.4462732763673919,0.3569732551730909,0.146942076816132,0.9487011525790378,0.0055595223406923,0.5932058118611061,0.0072663924857671,0.0,0.7121728688308557,0.0078926759647591,0.0056114148930185,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0347353783335096,0.4883122514480441,0.0,CC(C)c1cccc(C(C)(C)O)c1,3,1.472939195,5999.999996355977
5555,0.4399646382107851,0.7404772534247235,0.032035471802688,0.2664121327179011,0.4810349412211138,0.0505363615890956,0.0112722263903813,0.02071102402176,0.3543467884764212,0.3879244479979689,0.0394734512273189,1.0,0.5229617076568743,0.3571980169360751,0.1879551768177849,0.9497304002868552,0.0,0.6201338988030638,0.0290655699430685,0.0,0.713009050778783,0.0323859843376568,0.0233415213464224,0.2463483278194928,0.1015311687921176,0.0104719470304945,0.0347641637940538,0.4882579967420553,0.0,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,2,2.179291611,2001.0000013161
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5564,0.3448996949031109,0.9349753220672652,0.0,0.020731160712889,0.2941765895923176,0.0,0.6409998466560844,0.0061311122012259,0.3524368514548647,0.4016670829043663,0.0294430798286511,1.0,0.6464757528202014,0.3613150253002573,0.258707798938291,0.4905702565670738,0.0059586816922515,0.7185996355323421,0.0,0.0,0.4293663027746509,0.0,0.0235265513115387,0.0129087470659252,,0.0,0.2040575578661791,0.7923274176655211,0.0,CC(C)C[Si](Cl)(Cl)Cl,1,2.9812771,199.99999992937555
5565,0.5760928075879159,0.7289932161254203,0.0315881153625368,0.1184482587605446,0.3993092469805011,0.0356930943030305,0.1356451922407497,0.0363397046548742,0.3488463741590906,0.4818719775317059,0.0192231771562905,1.0,0.761929449584419,0.3622774590680058,0.2014925708389555,0.8493784739737406,0.006048062309157,0.5458986921930925,0.0377471668971462,0.0308318529378149,0.8568885241272738,0.0161929921688284,0.0442396333049551,0.0220629595605014,0.0316580526978606,0.0136034582332398,0.1745016958658105,0.4876654779630491,0.260696901614576,CNC(=O)ON=C1SCC(=O)NC1C,0,4.584143354,5.659999999119418
5566,0.5739701599333931,0.9389829327429668,0.0116946099487321,0.0150769293389422,0.4099030528957124,0.0230544238127612,0.143707996897445,0.0298655770273988,0.3418215650897363,0.3961995673050414,0.0581788614416027,0.8999728241688429,0.6742292611913941,0.3617705859920226,0.1554629675824612,0.8235347325160393,0.005575679745917,0.5258745168107777,0.0347479391533916,0.0515989230469024,0.8546338169176546,0.0,0.0390286640623402,0.0182557251738753,,0.0,0.17491612420765,0.4880114432436413,0.0878274411104104,CCOP(=S)(SC(C)CC)N(C=O)CC,1,3.448533844,95.89999991541006
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5593,0.5815963900086165,0.7712263438931591,0.0295057305172311,0.3103383608060454,0.5076065488118786,0.012180793724421,0.0122183151079415,0.0414949370499001,0.3473268236436456,0.4504354926195355,0.0205244918101572,1.0,0.599013303078947,0.3561132827965236,0.2040026648518202,0.9448401169468348,0.0,0.4968620672461671,0.0267703525439557,0.1028682498593091,0.9952014851715578,0.0341281081283092,0.0390340406144304,0.2439360622249329,0.1206974001869901,0.0146828195105527,0.0349586806220243,0.485288193046792,0.2079213704418327,CCN(CC)CC/N=c1\c2ccccc2[nH]c2cccc([N+](=O)[O-])c12,0,3.90413202,42.20000003044172
5594,0.4421529372645998,0.9378625824759578,0.0140659949721886,0.0243856438720356,0.3691432776729967,0.0336788742236962,0.1391438368257814,0.0187272555154551,0.3515872360505796,0.4583382498052157,0.0487043817330218,0.8692383708618621,0.6313963184618377,0.3622740354166837,0.1357717498104665,0.8419449836783991,0.0067472271147498,0.5414716606312571,0.0253731075232125,0.0229672035916127,0.8545972836973859,0.0,0.0324575744068237,0.0064543735329626,,0.0,0.1745771070656157,0.4881261900557958,0.0,CCOP(=O)(OCC)SC(C)C,1,3.073996714,179.0000000318378
5595,0.5771341393343896,0.9397996557209374,0.1105049585304538,0.0302993987802865,0.5434487029118081,0.151820349110086,0.1358672887010811,0.0750950298179341,0.3490404604443141,0.5605385799426411,0.0363019469481683,0.2371570548743657,0.8239397737965619,0.3599100160873466,0.2362863947324422,0.8691879029904402,0.0542098375081806,0.5026162134846646,0.1108313428278945,0.0,0.8553632410345859,0.0782781376696353,0.1330356932356253,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1651102075695475,0.4879431375734175,0.2052171439945952,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,2,2.265673242,2750.9999971586276
5596,0.5769660644538124,0.7131900676162171,0.0198301629090045,0.3558043783631094,0.3721818305472121,0.0235816948864559,0.0109232619628526,0.0060968568336358,0.3253606310213365,0.3968323014404135,0.0103079165089854,1.0,0.6261547830535111,0.3572312893094782,0.2650679356339893,0.9500043496188452,0.0,0.4432832129709882,0.0179917745730141,0.0302896683678868,0.8566097567036492,0.0103605389184842,0.01795277379568,0.0934965894976043,0.0140064392381388,0.0060459814369954,0.0348393235102603,0.4879542895961155,0.0902650839402871,CC(=O)Oc1ccc(C#N)cc1,2,2.336268445,742.9999999243217
5597,0.6090080853473336,0.746427779684821,0.0287812506185791,0.1180081309964712,0.4648126067885169,0.0118621935246749,0.135645108954995,0.038892736746776,0.349144337365215,0.3392353568579281,0.0282712311306783,1.0,0.6692806030164389,0.3574508830365486,0.2075742980459623,0.8493954332158763,0.0,0.5495346318899412,0.0352005172320899,0.0818885914147893,0.8556428107022963,0.0230495558237507,0.0466265692994696,0.0995968312644816,0.0105601190229257,0.0122359625582278,0.1745016970081575,0.4880206509360221,0.3212922824938395,CCNC(=O)CCSCc1nnnn1-c1ccccc1,1,2.765489735,499.9999995733706
5598,0.576468859100294,0.937539332858174,0.0565648567865555,0.1174138123547547,0.630450548410987,0.094825191329623,0.135817368816899,0.1156967728186225,0.3488818929094098,0.4974744497392737,0.0285147803335563,1.0,0.7369793307917517,0.3568695556649007,0.2365358807681367,0.848916308402977,0.0295670907628313,0.4617817195252813,0.1058458001831863,0.2980207021163988,0.8578022832515737,0.030375563149758,0.1311438382556779,0.239616520699946,0.0791342370487742,0.1275211336457338,0.174546586966818,0.4875996962847028,0.1522209766176891,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=C1CSCCS1,2,3.105020796,639.9999994417491
5599,0.4423065662616612,0.7270874565717957,0.0104119242265286,0.2693134025675434,0.3991271023165578,0.0235816948864559,0.0660664852719324,0.0187196624934976,0.3490134234734319,0.4159167495945722,0.0175001808613381,1.0,0.6429852358592677,0.3572446800520926,0.2566735289837819,0.9499078718397532,0.0112622663794151,0.4070687118718941,0.0094466694204486,0.0219728006738215,0.8565168028240712,0.0125062767852494,0.0234929821193927,0.1170934128571131,0.0305022958324329,0.0060459814369954,0.2040105730227921,0.4879504840568286,0.0,COC(=O)C(Cl)Cc1ccc(Cl)cc1,2,2.337336309,1072.0000006635219
5600,0.4399127117956498,0.7042539765037189,0.00365407074566,0.2865087601852479,0.2469459154093756,0.011719501361781,0.0063134508509746,0.0129117818656008,0.3548462814361303,0.2507948248962611,0.038263808228407,1.0,0.4669148854654289,0.3615906816270884,0.1070075998095087,0.971275736749229,0.0,0.4937617445699759,0.0033153140209407,0.0289035036829259,0.8533575968312325,0.0,0.0064643652354776,0.0243960032341917,,0.0181379443109865,0.0347525592672392,0.4882404793507874,0.0,CC1CCCO1,2,2.074836609,725.000000720803
5601,0.603056771954545,0.9414273811994396,0.1158059344009184,0.0320194571315449,0.6435524245356539,0.1016299918074916,0.1359585594579071,0.0415871647727955,0.3449566455441081,0.4731598516147763,0.0145387629168595,1.0,0.7395441521606136,0.3559288273023661,0.2947473446203505,0.8461032165480612,0.0573339298981339,0.5243371563510911,0.1110899588728649,0.0530777646239325,0.9952038109752812,0.0685832320371006,0.1250210566648313,0.5141393993100843,0.2701975501951821,0.0320378860208529,0.1745611054881105,0.4852798838104923,0.1872790146374865,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)c12,3,1.885739442,10000.999994406135
5602,0.4407900815371415,0.9352090004515716,0.0153170094419921,0.2731987811341437,0.3917841047832096,0.0360730931208359,0.0109817699171683,0.011074791658868,0.3540841408786056,0.4212057863600596,0.0392804520072678,1.0,0.5471564197897221,0.357192994250972,0.1940822604968649,0.9496727812149937,0.0057442031551818,0.4188904999020097,0.0138970205276485,0.0605793367357737,0.8548710425594735,0.0578027392257451,0.0192493601799683,0.0554854058182344,0.0575264994862477,0.0181379443109865,0.0347881653505913,0.4881664127645264,0.0,Cc1ccc(O)c2c1OC(C)(C)O2,0,4.301519507,9.000000007280825
5603,0.5911444843989038,0.7071292037492622,0.0233456719254141,0.336312451733902,0.3337678975360427,0.0235816948864559,0.0040721358909875,0.0245803698736963,0.3418202414815692,0.3978406347624055,0.0205244918101572,1.0,0.6791147582802316,0.3635618349611468,0.1479301333439163,0.98017385268697,0.0059250464290919,0.4346815696673369,0.021181372460983,0.0589213878231765,0.8586317204956115,0.0,0.0308709699962658,0.0091278625869376,,0.0,0.0349031615432483,0.485875581394983,0.2473224316942879,CCN(COC(C)=O)N=O,2,2.256301914,810.0000007182591
5604,0.4428144634308595,0.9378623595554422,0.0177200657178487,0.0307387440071074,0.5267442243831181,0.0448711045117825,0.1357306153190116,0.020098969839341,0.3515436119536561,0.5247049595899012,0.1750845495178147,0.8391362130014707,0.4794142621344772,0.3607711898542425,0.103877867291055,0.8698204405571489,0.007764696462892,0.5511106779859147,0.0196009410750525,0.0,0.8550297619367728,0.0,0.0337414598763708,0.1399651920185186,0.0072535438822354,0.0,0.1650821954737513,0.4881066614797776,0.0,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,3,1.6380882630000002,10001.00000355323
5605,0.5959634960515061,0.9368341079872866,0.0215760406975593,0.2593589032452265,0.4665415098827429,0.0,0.0660273962348617,0.0149877504587259,0.3254020691532188,0.3496455523555994,0.0563790003980231,1.0,0.5967364017475436,0.3571563876443804,0.2189313341041651,0.9495090596086888,0.0053748415262029,0.5005399936447132,0.0195757978484581,0.0219728006738215,0.7337573693333087,0.0154752559391633,0.0322133433300562,0.1001778803842549,0.0048356959214902,0.0106345587246763,0.2040017861086059,0.527606036595966,0.2480933297448353,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,2,2.19129073,1859.0000002846466
5606,0.5815830801489545,0.7357284591717467,0.0324274035511391,0.2632768351682974,0.5239401010341758,0.047481989972658,0.0662863877038871,0.0408267072738949,0.3472497060247344,0.4290118892562912,0.0271016085227785,1.0,0.6926559713950884,0.3572616148477847,0.237359033124322,0.9500859924516482,0.0096872192354043,0.4116263276371567,0.0294211670049029,0.1392447072174378,0.9952018998560784,0.0197704806794818,0.0557609850871253,0.2289311283821336,0.0452094128251263,0.012091962873991,0.2040149940877739,0.4852852564414325,0.0943376615712582,CCOCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl,3,1.755655367,7500.000003742676
5607,0.5742751271989646,0.7078656456463134,0.0128031037827352,0.298773439709576,0.5298897546904435,0.0118621935246749,0.0089852671587264,0.0384680655189657,0.3490974986607248,0.3300976174202178,0.1903230309720221,1.0,0.444464583094482,0.3591371935087989,0.1027645759867565,0.959293973907094,0.0,0.5308952282932797,0.0116161706865896,0.0567212543406513,0.8556424494195081,0.0,0.0190202275836868,0.0410398741604193,,0.0,0.0348051729343725,0.4880206635192425,0.0826839268322424,CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C,2,2.186584807,2751.0000021401565
5608,0.4434152863647027,0.937761830452285,0.0528593202557453,0.0310568170014943,0.5245564037379102,0.0934005651655366,0.1357850210280631,0.0198492817575011,0.348666247895527,0.5786984378963658,0.0569382194592989,0.579797509534378,0.6394177607496917,0.3570880385847988,0.2048074022968856,0.869496463191484,0.015529392925784,0.4688878413577711,0.0550061960094107,0.0,0.8546259885603372,0.0188198835219952,0.0607862178181617,0.2732653442923673,0.0726556814345314,0.012091962873991,0.1650939699876495,0.4879307866207849,0.0,CCC(c1ccc(OP(=O)(O)O)cc1)C(CC)c1ccc(OP(=O)(O)O)cc1,2,2.089733579,3500.0000013485005
5609,0.5747969260115215,0.7541232280606922,0.0111482808448306,0.2855875928590078,0.4814848354985089,0.0,0.0660274646408738,0.0360096457290496,0.3524658694710763,0.3592168708802035,0.0586052871757957,1.0,0.5362458893409705,0.3566412870570207,0.1707137801941953,0.9471779430579178,0.0,0.5274706663991977,0.0101147608699556,0.1239584279072312,0.7152505650880087,0.0263538621133865,0.026464977788518,0.1800771237859399,0.0599266313583953,0.0092917411603943,0.2040017868231949,0.5354069502847543,0.176053100223335,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,1,2.986473147,330.0000003551082
5610,0.5772334615850181,0.7317739512810528,0.0206061085928066,0.1140375286201498,0.3612926465572945,0.0111906166149052,0.1358734938663559,0.0052753691615886,0.3548209647222007,0.3835833567173343,9.134120781371808e-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)no1,2,1.953472356,1850.000001133857
5611,0.5746554196259288,0.7420469440931966,0.0098735129357271,0.289327458225063,0.4595428125283894,0.023439002723562,0.0109087142947752,0.0631482442425567,0.6192068895566273,0.3034115543320453,0.0091894783864338,1.0,0.5602761070649227,0.3572702284443178,0.1621545941509102,0.9501744566789516,0.0,0.4959742231585511,0.0089581724466155,0.1145268778211588,0.8533976428385053,0.0155408083777263,0.0282535055006884,0.1304947576881977,0.0145070877644708,0.0268504205121292,0.0347622161189234,0.4881905799097306,0.1477667352598834,c1ccc(C(N2CCOCC2)N2CCOCC2)cc1,3,1.714735518,5059.99999847956
5612,0.5736087531987344,0.7400202453495115,0.0115204180605316,0.2964444684683425,0.3726062476369844,0.0118621935246749,0.0660677250099234,0.006034055035829,0.3473216743606765,0.3459181230555952,0.0103079165089854,1.0,0.7190495051444741,0.3574459750899185,0.2890249539437131,0.9507688681073764,0.0,0.5506671644053214,0.0104523984842226,0.0522624690417084,0.855641499654645,0.0161929921688284,0.0238812440287016,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.2040105718786432,0.4880208410909437,0.1024914277623081,CC(=O)Nc1cc(Cl)ccc1Cl,2,1.6969655119999998,4100.000004144057
5613,0.5737013636198889,0.7287960553969255,0.0151744888061917,0.2890018582088,0.3996669745633727,0.0235816948864559,0.0110157368121106,0.0133465268276579,0.3490101851424648,0.4635829546690964,0.0292568759261472,1.0,0.5673826467874029,0.3571897766179414,0.1736651992084755,0.9497358758689892,0.006048062309157,0.4619472388581641,0.0137677125051633,0.0308318529378149,0.8566154807310934,0.0094099417609976,0.0185398398465282,0.0936921184458006,0.0349164124699611,0.0060459814369954,0.0348394220857052,0.4879539982345223,0.0825508035722503,CNC(=O)Oc1cccc(C(C)C)c1,0,3.790219434,31.32499996778587
5614,0.5961657476609024,0.9378668957562836,0.0333260753379916,0.0212420650436035,0.4982561854852804,0.0571583857507147,0.1429067174625244,0.0408902099299717,0.3490923142462304,0.4712054763424315,0.0409576424125007,0.866811899800235,0.7449045023882015,0.3590653149252608,0.206144900569309,0.8269887975312583,0.01259383917302,0.41438415403923,0.0452865429859377,0.1053006949539061,0.8565865310081201,0.0371976851818555,0.0665543411865931,0.0853297515277735,0.0592985558085565,0.0121441839051976,0.1748346670076751,0.487915783612084,0.1663627763077698,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,1,3.306144212,184.5000001938433
5615,0.5959614864307585,0.9376832192062408,0.0246679467131178,0.2638268589869856,0.5025743534669844,0.0343675026457437,0.0115321669455117,0.026820177240886,0.3541765255028195,0.3976922132346719,0.0756840569676735,1.0,0.6089987490459782,0.3567641424267259,0.202657393443924,0.9476568326863474,0.0057442031551818,0.3764158852152208,0.0223810635584849,0.051652957428105,0.8558205334905408,0.0617110744141388,0.0410886866036662,0.1411374374585154,0.0336417009830163,0.0249481017156804,0.0348146587759024,0.4879881900842124,0.1615744601760359,CC1CC(C)(C)OC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.515057451,999.9999991627263
5616,0.5736634150378312,0.9410685654118528,0.0433460678160691,0.0319094065782012,0.4853252298043138,0.0453228064925242,0.1359210838638762,0.0197055922303274,0.3456985951778273,0.4223223972188564,0.0157627653033207,1.0,0.7688356259171786,0.3569151841906127,0.2919012151036517,0.8463196901080882,0.0214948941088296,0.5459570917928617,0.0423376016953718,0.0730162464883231,0.855725139700214,0.0684038705863611,0.04845980797408,0.1819916779667708,0.0791327782912249,0.0283553998013423,0.2040017894945932,0.4879308413899139,0.105720905887541,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,3,1.654846245,7499.999994435806
5617,0.5760716052898995,0.7288457007825496,0.0237217680476652,0.1184699421102963,0.3856859399567859,0.0355504021401366,0.1356451213102961,0.030110722616996,0.3491315448745156,0.4820149177838268,0.0295314241124171,1.0,0.7274672388375905,0.3623175920245824,0.1824999920628622,0.8493926549655758,0.006048062309157,0.5157158642474668,0.0306100824338643,0.0286317194552897,0.8568555171784145,0.0125062767852494,0.0386768205670183,0.0237595640273459,0.0190096627068851,0.0321489155183668,0.1745016954918036,0.487669556091886,0.1888085214209643,CCNC(=O)ON=C1SCOC1C,0,3.86300616,28.000000009400203
5618,0.5751744723798231,0.9375184996019282,0.0160810784061442,0.2310562995636258,0.3599949460183251,0.0237243870493498,0.2091467221565037,0.0261658286821851,0.3489207248199524,0.4234421413828296,0.0286976568648714,1.0,0.8794784482470173,0.3611650356398729,0.2790553638710822,0.9692076364292116,0.0114842547810008,0.5566165320834198,0.0145902552037499,0.0515200627585788,0.8558536585217059,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0321822507878165,0.5908965890567656,0.4879712924836402,0.234796002850335,CC1(C)C(=O)N(Br)C(=O)N1Cl,2,2.660232857,527.9999995757837
5619,0.4395846625643733,0.9356371674861738,0.016017735901344,0.2524052404660634,0.3177786891312647,0.0252681807945478,0.0660646462826474,0.0356324110392599,0.3524658694710763,0.2980299067456894,9.134120781371808e-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,2,2.129240869,1284.999999893602
5620,0.5747562820882168,0.7550197802816988,0.0249688236109186,0.3267742227663991,0.3764073676906436,0.0109284999221816,0.011270520712043,0.0051008047451051,0.3488808250276579,0.5110798358768014,9.134120781371808e-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)c2ccccc2o1,2,2.337477897,750.0000004876304
5621,0.5748584320073811,0.747844557239994,0.007668401987371,0.106245591939094,0.4685799869785755,0.0,0.1358742143987016,0.0335983494488387,0.3524311324911109,0.5046283263474578,9.134120781371808e-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+]c2c1,2,2.382059801,1180.000000056809
5622,0.4423305896050853,0.7665850231474515,0.0319285813258378,0.279735647570375,0.4852670338315105,0.0463532837663121,0.0117321871580367,0.0110708833688522,0.3472646824286408,0.4474113868589994,0.0285147803335563,1.0,0.5598206117409704,0.3565866943973925,0.253589570600841,0.946550116871315,0.0117762476968292,0.3661710432916812,0.0289685889262046,0.0280895348853616,0.8561667352180179,0.0347373351509365,0.0310823964952579,0.2332996159561484,0.1736693867564402,0.0137592988927132,0.0348503036306381,0.4879235273099895,0.0,CC(=O)CC(c1ccco1)c1c(O)oc2ccccc2c1=O,0,4.076704509,25.000000012203127
5623,0.5747157134429528,0.7154088233699293,0.0062511134424671,0.3643872858017401,0.2761059578687784,0.0,0.0092301794339251,0.0051008047451051,0.3545161663876146,0.2911033056882253,0.0205244918101572,1.0,0.4861511203933007,0.3589008792465953,0.1540607761528692,0.9581381594224028,0.0,0.5632828328683793,0.0056715935417826,0.0498191036720149,0.6004350943172077,0.0103605389184842,0.0064712018121106,0.0365114503477506,0.0072535438822354,0.0181379443109865,0.0175681150761186,0.5354241895309543,0.1740119400436256,Cc1ccc(C)[nH]1,1,3.207533959,58.99999997432398
5624,0.5754786522782911,0.7293450989164777,0.0162513113877946,0.29877406959453,0.3897342754882589,0.0,0.0660258357157577,0.036603019444375,0.3548203243670789,0.3604248377516961,9.134120781371808e-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)n1,1,3.397190805,79.59999999822107
5625,0.9965231435666466,0.93615004386716,0.0230091648686632,0.1127045339269838,0.4127544967486231,0.044449251013048,0.1358730933038988,0.0307164735358783,0.348986768736964,0.5001737072567973,0.009205005846731,1.0,0.8890318901081116,0.363839499067681,0.2482256618490645,0.8451403046483484,0.0170873974379737,0.5504567376919514,0.0310195578384008,0.0616637058756298,0.9966168814276228,0.027966811250859,0.0557549991331276,,0.017271424783737,0.0126250430292799,0.1745125510462917,0.4131884854917208,0.3322475359233772,CNC(=O)N(C)c1nnc(C(F)(F)F)s1,1,2.936546287,278.0000001976406
5626,0.440686304955282,0.7051403143417353,0.00730814149132,0.2802872322910459,0.4314280813087873,0.023439002723562,0.007372426496563,0.0197786656221725,0.3527081174231646,0.3289043090401001,0.123534125605635,1.0,0.4415486617377287,0.3608083550708073,0.1031017997037926,0.967445278173264,0.0,0.510661975826497,0.0066306280418814,0.0289035036829259,0.8538069007236547,0.0,0.0131413065936652,0.0596522949755127,,0.0,0.0347834867677594,0.4882010321045942,0.0,CCOCOC1CCCCCCCCCCC1,3,1.588588491,6251.000007051231
5627,0.9966303081298188,0.9363429902366232,0.0266949068667234,0.2642448205662135,0.5295836887980838,0.100618003387877,0.0660694456171205,0.02480128619443,0.3489164186676452,0.5515508433411551,0.0185863968541636,1.0,0.8476664293460451,0.3572474443631093,0.3285506464477014,0.950021335424726,0.0570389312320638,0.4522023786728664,0.0242201109893859,0.024880933399369,0.9963200059419248,0.0320918685535668,0.0778376107344921,0.1517472680707813,0.1606191511046013,0.0097704595929938,0.2040105872836751,0.413118201371043,0.0865455160139718,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,3,1.788776241,7499.999995448167
5628,0.4437678247028938,0.936363838185316,0.0364377758863002,0.2546176058291334,0.5276174192463887,0.0698113910568745,0.0117559068341903,0.0239635650321191,0.3471759022520432,0.4598173538806374,0.0869273987364421,1.0,0.5582475959350963,0.3565548022722514,0.2031405728171344,0.946499188520639,0.0351109093247975,0.3875927636212286,0.0330597510820566,0.0803919732225964,0.8582274180159564,0.0430720855772835,0.0444136216530222,0.1679914665664331,0.2110132646928263,0.0119392708352356,0.0349041830012103,0.4877249856399098,0.0,CCC(C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,2,2.505436311,1212.99999890452
5629,0.6089644333903552,0.7637986912089545,0.0489162493319345,0.3098905187300871,0.5465542996380074,0.0,0.0119534056922142,0.0407063917541088,0.3526653619407595,0.3929134962341798,0.038731355634728,1.0,0.5811321925176306,0.3565303594263344,0.2407359672928866,0.9465565950457164,0.0,0.5008856495484642,0.0443813868285411,0.0767670325442437,0.7364861118537918,0.0586886574306397,0.0605131421510659,0.3442913393836287,0.135836931736086,0.0225693006450814,0.0195486531297722,0.5229658383791035,0.3674346893137291,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N)nc2ncnn12,1,3.1372200880000003,300.0000001834129
5630,0.9965237512865468,0.9366564018266872,0.0366396801203507,0.2679230289943742,0.4831248979067577,0.068492238262144,0.010932825481175,0.0227069366369619,0.3471806769387631,0.4909437801532839,0.0378113215037887,1.0,0.8067819954809067,0.3572269408161405,0.2573221709064212,0.9500304336217956,0.0395323682953495,0.5247019691992403,0.033242937447244,0.0265388823119662,0.9966675742284828,0.0644858722889602,0.0606500783932308,0.0927653101892381,0.0541065839745919,0.0254123828074989,0.0608763512627851,0.4131881379214855,0.1766335140208459,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1,3.211330057,194.99999981986596
5631,0.580053852002764,0.7065639037792095,0.023302123953364,0.2937730720009506,0.3397515581940608,0.0,0.0097338959985252,0.0122777884369233,0.3416236988147353,0.3355707291830152,0.0179218625024238,1.0,0.7058237977752084,0.3583380504448896,0.2378284734899595,0.9554399578667286,0.0119940883245286,0.5856254618252852,0.0211418616763348,0.0,0.8587607393716318,0.0103605389184842,0.0240323458870147,0.0730229006955013,0.0048356959214902,0.0080613085826606,0.0349103247422853,0.4858676100082584,0.2359400491757122,O=NC1C=CC(N=O)C=C1,1,2.473757455,463.9999996542308
5632,0.5735993642276702,0.740925093215224,0.0353965834636473,0.2694409513702329,0.5199830558719681,0.0721461862416719,0.0109249109986744,0.0616580219170756,0.3545282092757376,0.3970891550923998,0.0361190704168532,1.0,0.5938963300997094,0.3574500583130379,0.2035785498849113,0.9509614527013672,0.0242348363867545,0.385784616206165,0.0321150841400118,0.0572634389105794,0.8542351379329512,0.0445467929896465,0.0459258706129779,0.2562942116282243,0.0934701910256704,0.01949674763148,0.0347971325446637,0.4881866880898755,0.0464003392888947,OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1,2,1.919933788,4489.999999754873
5633,0.5755347672835354,0.9361501619230984,0.0215602050713592,0.1158281621785945,0.423486246137861,0.0238309007783555,0.1357577196300318,0.0300103901975116,0.3490726386760547,0.4137904931220664,0.038731355634728,1.0,0.673135215975809,0.3591724962880543,0.1696866333787915,0.8480419217316172,0.0,0.5363631399441731,0.0297049262764677,0.0545211208581261,0.8557262384651791,0.0234334843424854,0.0387732866960148,0.0268512759476997,0.017271424783737,0.0172071648288032,0.1745136294143533,0.4877039972332478,0.2368390005916742,CON(C)C(=O)Nc1cc(C(C)(C)C)ns1,2,2.6872292210000004,500.00000041730124
5634,0.5751832436176716,0.7748571370982118,0.0122528157722836,0.300872722820639,0.431150037520975,0.0,0.0117215253034361,0.0046793881286322,0.3526840457853514,0.3488385003274549,0.0578631915832049,1.0,0.4883884173433666,0.3566076511340325,0.1784464103126765,0.9469744388545488,0.0,0.4443705667515087,0.0111168980442161,0.0771046938340405,0.7172758596612636,0.065481550747691,0.0133491064897803,0.199655898999386,0.088255949006193,0.0382990289164943,0.0176127330821885,0.5353111657839914,0.1570450889481489,CCn1c2c(c3cccc(N)c31)CCCC2,2,2.292823851,1091.9999996529618
5635,0.5761167350316809,0.753186443528766,0.0402106138284605,0.0950516459585787,0.5105910737595735,0.0362157852837298,0.1390726416820785,0.0520777393599395,0.3418243227580329,0.3927343709643105,0.0676122194780556,1.0,0.6742236341100349,0.3591154140741543,0.1860538534804349,0.8350047173079113,0.0,0.4956592989346267,0.0546577827266032,0.2088942572869303,0.8546384841995185,0.0225375006214616,0.0579136268897452,0.1575567579389942,0.0548168026154831,0.0159670475282308,0.1753677675454255,0.4880048617624656,0.1906279832057786,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,2,2.258064491,2200.0000018598703
5636,0.5815753145335452,0.7308085715695197,0.0318454442882875,0.3461538363359673,0.3725370403976996,0.0366770776463699,0.0109135845255964,0.0162358704725341,0.3468504999114164,0.434694737001834,9.134120781371808e-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-])cc1,2,1.930772356,1959.9999982659715
5637,0.5747171307331451,0.7625024010638313,0.0307290326411845,0.2807928223346329,0.5164617100181288,0.047020697610018,0.0116951300643726,0.0311714805834566,0.3489014757118264,0.4567544043256928,0.0482058353433089,1.0,0.5807915255085209,0.3565549689016519,0.2018030059074982,0.9466317532896116,0.0059250464290919,0.3812539105227476,0.0278802464036206,0.0536485676304989,0.8566430314947223,0.0466110163391477,0.0386247759816636,0.2842153843831898,0.1543306460448015,0.0265994105251685,0.0348498642036793,0.4879069346338026,0.0497149334618928,CCOC(=O)c1c[nH]c2cc(OCC3CC3)c(OCC3CC3)cc2c1=O,2,2.076040584,3000.00000197986
5638,0.4446627440472481,0.9402161973201052,0.0503572913161384,0.0331467382877181,0.5525023185069109,0.0848798113649088,0.1359932989719162,0.0262860389827854,0.3449388997422455,0.5538177292086589,0.0205244918101572,1.0,0.7805769337202886,0.3564828424167019,0.3448218022353868,0.8444524679122253,0.02064379631807,0.5071466630763044,0.0719958334081643,0.1321944623385968,0.8559924785948493,0.1005354953689855,0.086911657711621,0.1742995649992392,0.3094227087589176,0.0752321569260574,0.2040106067553492,0.4877607467607171,0.0,Cc1cc(Cl)cc2sc(-c3sc4cc(Cl)cc(C)c4c3OS(=O)(=O)O)c(OS(=O)(=O)O)c12,2,2.105166301,4359.999995506421
5639,0.5961206241027159,0.7722404443488652,0.0106613353391793,0.2185817729681225,0.416391635138378,0.0,0.420040806153473,0.0095281045144606,0.3490677607294021,0.4341038291962609,0.0103079165089854,1.0,0.6610208630138686,0.357450542808206,0.2608078632614308,0.8653168671600321,0.0,0.4394742482064531,0.0096729584597977,0.0308318529378149,0.8556888638142287,0.0566463448610698,0.0260594782560327,0.075347227356973,0.0479013483916122,0.0366026164066295,0.9999563734582272,0.4880198105622788,0.180365762706931,Cc1c(I)c(=O)n(-c2ccccc2)n1C,2,2.1832366640000003,2059.999998967588
5640,0.4423304695943566,0.7081152518565905,0.0171697777073972,0.3141346990809184,0.3332596165212107,0.0354438884111308,0.0063807709512967,0.0186218507747396,0.3472604769089003,0.3919694804092256,0.0394734512273189,1.0,0.5434581485270018,0.3614646345924284,0.1430094019005838,0.9702446352704588,0.0,0.4098776279569947,0.0155780248199565,0.0280895348853616,0.8565747099109259,0.0,0.0177242509249553,0.041881800442451,0.0048356959214902,0.0,0.0348438307957438,0.487913102188738,0.0,CCOC(=O)CCC(C)=O,3,1.283813635,7500.000001110365
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5642,0.4404131035487579,0.9356474681031708,0.0109622122369801,0.0276658296687781,0.3696772765007919,0.0328512176329117,0.6409655434458157,0.0289992416275061,0.3418492852804505,0.5394329278949052,0.0307410671113289,1.0,0.5636524273775133,0.3604377521213494,0.1431094002169482,0.4909013099780129,0.00873915549145,0.490203323111912,0.0099459420628221,0.0867105110487778,0.853949762763672,0.0,0.0269485301481811,,,0.0,0.1399243084424311,0.4882797866118583,0.0,C=C[Si](OCC)(OCC)OCC,3,1.48352352,6251.0000056209265
5643,0.5764806049478419,0.94133314237353,0.0760030879471089,0.0314316619540219,0.5531001188029947,0.1005359362758437,0.1359646034128364,0.0671743564167378,0.345382037912063,0.4509997678232065,0.0169724083022326,1.0,0.7714233251470624,0.357093127077903,0.2307724562208054,0.846100616938659,0.036668578959245,0.3929577313988891,0.0749771017043515,0.0286317194552897,0.8568597486246019,0.0233630321466182,0.1011021340288083,0.1315849425200223,0.0999786677546741,0.0083775576243955,0.1745597972154739,0.4878668587692019,0.1907186334541137,COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.82695115,7499.999992605366
5644,0.5732453113365878,0.9365752286146946,0.0219640135394603,0.2510853674145439,0.4476680475554089,0.0243535917590549,0.0110440627163689,0.024689890359582,0.3524455420651509,0.3332734960752588,0.0644609605763771,1.0,0.5228814932288436,0.3571935148097844,0.15057375343378,0.9497550286520696,0.0055595223406923,0.3750838141876418,0.019927803020779,0.0545211208581261,0.8535874970189262,0.021666590900013,0.0179819154197808,0.1435980287168507,0.0190096627068851,0.0252841765656193,0.0347607233879152,0.4881987350410939,0.0605629434248786,COc1ccc(C(CN)C2(O)CCCCC2)cc1,2,2.454808286,875.0000006077446
5645,0.4428573479597761,0.9410545254023988,0.0244779191987173,0.0212405244501277,0.4445702580739469,0.0544032134348342,0.1429070640953385,0.0292702398910979,0.3456967886149543,0.4686772285981725,0.0175316273635084,0.872165551086673,0.7207090576690105,0.3572161976701729,0.2199900424997655,0.8269885584152789,0.0164331084819162,0.4476931148620888,0.0402686733356081,0.1412268722109727,0.8551567066413889,0.0132021622020601,0.0504330310631128,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.174835054388795,0.4879419000028006,0.0,COP(=S)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1,1,3.394917947,124.9999999342763
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5647,0.574043891225313,0.706884234721018,0.0092915536728755,0.2884373414880004,0.3822967017076261,0.0126340903972739,0.00609878057093,0.0361963303501757,0.3524233889635892,0.2573496332241789,0.0776459182479123,1.0,0.4642463929347135,0.3618774678137005,0.0874781363182539,0.9727789266628885,0.0,0.5438752258256134,0.0084301646881341,0.0286317194552897,0.7119196650696639,0.0,0.0128495560351292,0.0280503908439368,,0.0,0.0347353469629278,0.4883122057882153,0.1044114152102377,CCCCN(CCCC)CC(C)O,2,1.973747302,1989.9999983405075
5648,0.5761065256932392,0.9389945191134096,0.0251786456580692,0.0205494346110892,0.4794521049434919,0.0462153613545281,0.1429096842309783,0.0527063764447742,0.3490582896338954,0.4923925209849445,0.0491308074672149,0.8821354601580402,0.7664702562021605,0.3622057902598901,0.1884450470455806,0.8270220794713093,0.0126412114032163,0.5346914469072461,0.0560693953054003,0.0572634389105794,0.8568844245966258,0.0122566491390155,0.0727022859095253,0.0183520622359803,0.009937452469845,0.0172071648288032,0.1748353550464889,0.4876635347904862,0.1772169695617982,CSC(C)=NOC(=O)N(C)SN(C(C)C)P1(=S)OCCCO1,2,2.810108128,599.9999998952964
5649,0.5756366485957558,0.7370173207494998,0.0061758942180169,0.095238345176982,0.3269169877564722,0.0,0.1390826686408915,0.0278392786887275,0.3491794933922889,0.3192309668392595,9.134120781371808e-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=NCCN12,1,2.666446545,379.9999997082697
5650,0.4435689459032359,0.9383263856526362,0.0514578673370415,0.0305364682283622,0.5265773006524596,0.1150103898181129,0.1357698420768334,0.087593214921688,0.351434590248564,0.5276538757555612,9.134120781371808e-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,2,2.04574945,4914.999995836931
5651,0.5815763687958186,0.937865973714016,0.0280409350937271,0.021242204288188,0.4636061540154884,0.0457574845886798,0.1429066962458217,0.0183970731864513,0.3472683774608923,0.4715333223332049,0.0205244918101572,0.8604848577392415,0.8542762160079053,0.3574336178518927,0.268193811264783,0.8269888292327757,0.0115556003608853,0.4509216014527401,0.0404913704854438,0.0516521273234071,0.9952014556298086,0.0160413042753415,0.0628142989038026,0.0748534228538246,0.0479013483916122,0.0045344860777466,0.2040105869730179,0.4852853463931628,0.0630126792378873,CCOP(=S)(OCC)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl,1,3.556489448,100.00000009818878
5652,0.4399137042220753,0.7300063125839202,0.00365407074566,0.2270820802492495,0.4739352790560379,0.011719501361781,0.2091794506491887,0.0121294814454369,0.3524354167396812,0.306741820045169,0.1038430705958823,1.0,0.4723012151146992,0.357026474222229,0.1564387372013653,0.9489603276882292,0.0,0.5004694195655995,0.0033153140209407,0.0522213511292172,0.8533591273119511,0.0136396140627531,0.0124870549244671,0.2184902321796174,0.0349164124699611,0.0282603357094624,0.5908965432376365,0.4882403619807743,0.0,CCCCCOC(CBr)c1ccc(C2CCCCC2)cc1,1,3.150257712,250.00000026018517
5653,0.9969792584792588,0.9675829061041352,0.016017735901344,0.2404520924580681,0.4917956574482457,0.090442295771294,0.0115472086380677,0.0228738552704382,0.3524333037061457,0.4980484511787466,0.0263089590090474,1.0,0.6746540559458607,0.3569008839863987,0.2737323669266679,0.9483250463990271,0.0400940202004992,0.6166764328362153,0.0145327849715342,0.0,0.9970785815827498,0.0219780219780219,0.0454965855770794,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0609033365477861,0.4130334780153505,0.0,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,2,1.995158835,3400.000001682516
5654,0.5769659243747551,0.7087187254149637,0.0198301629090045,0.2982976034173226,0.3152335783079019,0.0235816948864559,0.0084054461662577,0.0122672651412479,0.3253620537248399,0.3995561506167464,0.0193148488112453,1.0,0.653662099173727,0.3595052466162393,0.2081525691523136,0.9611426700194652,0.0119837555257806,0.4330754345253584,0.0179917745730141,0.0302896683678868,0.8565468357103653,0.0,0.01769659805675,0.0298114743736508,0.0072535438822354,0.0,0.0348392908906507,0.4879543224804131,0.1187779022252663,C=CC(C#N)OC(C)=O,0,3.578837092,33.00000002461543
5655,0.5818343044860168,0.9361846911549498,0.0445693699400225,0.2654126419533907,0.4735338266646111,0.047943282335298,0.0113363095111508,0.0160506598092087,0.3468357928798246,0.4962619331595359,0.0591645062370716,1.0,0.6649280973219573,0.3569069397792949,0.2034148892125712,0.9484222396748048,0.0267187208673359,0.4536569595297632,0.0404374921427416,0.0811672995092941,0.9953581924791484,0.0134061254318108,0.0484262406992346,0.0406282829902864,0.1055262482315027,0.0039269801364354,0.0349825744241291,0.4852275401809126,0.1203384040756322,CC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],0,3.84845158,41.999999976276065
5656,0.4413918597584927,0.7042777614189909,0.0067578534808685,0.284483164253584,0.3323938275555202,0.0118621935246749,0.0072047712651839,0.0064171610508044,0.3418097367583005,0.3163863146464714,0.0678968903530615,1.0,0.4316844393716414,0.3608159141705957,0.1017626682389759,0.9674168036470489,0.0,0.5333007297067415,0.0061313553995079,0.0258894014028364,0.854610042109699,0.0,0.0056418184909758,0.034874270678358,,0.0,0.0348049502002037,0.4880212616479707,0.0,CCCCCCC(C)C=O,3,1.277966587,7499.999994721553
5657,0.5741060447212389,0.9385739947066796,0.0445970822858726,0.0169419112473577,0.3998454942096011,0.0413803534171798,0.209370419528923,0.0287667169083793,0.3471692986139604,,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)cc1,2,2.708,509.458281530111
5658,0.143653715317561,0.9368022697568084,0.0,0.2606513918060004,0.5837553763483488,0.0,0.0120159554481981,6.257541731269304e-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,2,2.290393107,2750.9999984345955
5659,0.4407283591328543,0.7398463539182664,0.00730814149132,0.3406668462089787,0.3250882525952105,0.023439002723562,0.0106852400458405,0.0069294591738843,0.6254353330690603,0.455038741020586,9.134120781371808e-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)OCO2,2,2.323369471,579.9999997478178
5660,0.4399789577415576,0.7042508437679634,0.011662938696332,0.2797339656470882,0.3329006366812471,0.0243535917590549,0.0069852270882434,0.0252610819904528,0.3524254265872854,0.285339441673392,0.0394734512273189,1.0,0.4668856631917988,0.3609539235384684,0.0918327985214246,0.9681544885234756,0.0,0.4966241104207364,0.0105817065067078,0.0289035036829259,0.8532392908199867,0.0,0.0121496414227559,0.0341831316257422,,0.0,0.0347571162862001,0.4882129221296311,0.0,CCCC(C)COCCO,2,1.639,3357.6581681347066
5661,0.575269691321499,0.7670821385225721,0.0087095944100239,0.1126180071722753,0.3775727729201475,0.0,0.1358737860574601,0.0046793881286322,0.3490356704659972,0.4301704966221892,9.134120781371808e-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)c21,2,2.012493687,1940.0000007391327
5662,0.5747653988160557,0.7568527201117841,0.0210178348740077,0.293104678372826,0.5223723097832156,0.0354438884111308,0.0110737456602069,0.0563972557377309,0.3488981248854077,0.3818259368478648,0.0194060536876056,1.0,0.5954542506163107,0.3572399886620041,0.2108224819430114,0.9500436072512214,0.0061200600423294,0.4962043512409937,0.0190693414270576,0.0821443723099485,0.8558544101920449,0.0348605217038351,0.0408713645345318,0.2709773828196909,0.0957975900133274,0.0261034248123733,0.034817817343394,0.4879708783383381,0.1553835245037699,CC1N(c2ccccc2)C(=O)c2ccccc2N1C(=O)CN1CCOCC1,2,2.330319897,1707.9999995676897
5663,0.574947934719326,0.7263997214693106,0.0245650151428175,0.267944763586192,0.4339996455137933,0.0369876821563288,0.0660245243266168,0.0419460381856371,0.3524247742795547,0.4388155429153291,0.0274880138659595,1.0,0.6458172670426007,0.3572461158575714,0.194258286492194,0.9500455690266296,0.0180944511334862,0.4223120872438578,0.0222876744311344,0.0,0.8536042216126727,0.0063445084526332,0.0299841540684777,0.1200862573651649,0.0380193254137702,0.0069812980203296,0.2040017841071737,0.4881681211027385,0.0733687053485019,CO/C(O)=N/C(Cc1ccccc1)C(O)CCl,2,1.867075023,3499.999998970601
5664,0.4413920622242933,0.7152047165664903,0.0067578534808685,0.3508571574321274,0.3558880310832987,0.0118621935246749,0.0112459260191489,0.0064171610508044,0.341812602784688,0.3432871229322385,0.0103079165089854,1.0,0.4787549933381174,0.357014380365854,0.2169144943476239,0.9489039834147672,0.0,0.5389144919529656,0.0061313553995079,0.0,0.8546118366224351,0.0063445084526332,0.0056559910831972,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.0348049541936821,0.4880212536931054,0.0,C/C(C=O)=C/c1ccccc1,2,1.853,2050.759326562081
5665,0.4395934510959531,0.7395709601826668,0.016017735901344,0.296950189298908,0.3209050782801613,0.0252681807945478,0.0660271696049641,0.0103867997195363,0.3543451502614697,0.3777738991295277,9.134120781371808e-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)c1,1,2.593012761,368.9999996161091
5666,0.4429098621763354,0.9587535805414968,0.0399453670896098,0.2336058325145232,0.5925052122229015,0.0725742627303536,0.0109860490491365,0.0346600522761179,0.3468412951641814,0.4363254566081028,0.1753590977040846,1.0,0.491824879982736,0.3576733168301995,0.1552081911262799,0.9521328583525422,0.0231499808134788,0.4162748774450375,0.0362421651909986,0.0768514919402623,0.8566873116947581,0.0851589387472486,0.0350981218104045,0.2892338115939121,0.0749526949452396,0.0435118134296321,0.034875379099033,0.4878635758895662,0.0,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=CC(=O)O)C(C)(C)C5CCC43C)C2C1,3,1.965960152,5999.999998145797
5667,0.5732480756809271,0.9409857177908284,0.0354797205011975,0.0322154677308135,0.4482601242464045,0.0438100100060423,0.1359166357713241,0.0198531053407251,0.3457544772642182,0.4501675383505686,0.0175316273635084,1.0,0.6845194335707805,0.3559491044616309,0.2329467200417848,0.8461933959278821,0.0100431069485116,0.3822805467656249,0.0352005172320899,0.0235634225427433,0.8550610606974901,0.0259185590438408,0.036456068234715,0.1693113526006783,0.0701041921780055,0.0097704595929938,0.1745516915030696,0.4879407365043219,0.0622822228008809,CCOc1ccc2cc(S(=O)(=O)O)ccc2c1N,3,1.42696528,10000.999996395743
5668,0.4402693496564702,0.9363738186101666,0.0109622122369801,0.2619719040881338,0.5251268860176277,0.035158504085343,0.0114315059595661,0.0134201716986649,0.3526085836661563,0.3507148071981723,0.0484803835295788,1.0,0.4853960797133061,0.3571417220324558,0.1983364042497703,0.9495029706330692,0.0,0.3793572438330206,0.0099459420628221,0.0236892679203112,0.854082764079393,0.0255483204933632,0.020071690715849,0.2326758939010051,0.0278867520995128,0.0190732608943206,0.0347720338288473,0.4881904365437129,0.0,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,3,1.575716939,10001.000004995876
5669,0.4435855103198505,0.9378638664208964,0.022922068924563,0.0212426661362755,0.4567593284493302,0.0445051907864404,0.1429066623704374,0.014436951364793,0.3490043249110772,0.4699899681513863,0.0103079165089854,0.8723292327095304,0.697350551166169,0.3565319165884628,0.2478200154774189,0.8269885892568999,0.012252668676472,0.4061276443651561,0.035847057344516,0.1905005888209853,0.8580583048170037,0.0285878932900049,0.0448399008946967,0.1265682497800146,0.0668855020008918,0.0084423393700178,0.1748346638306281,0.48775365665502,0.0,COP(=S)(OC)Oc1ccc2c(C)cc(=O)oc2c1,0,4.284390238,15.600000010725786
5670,0.5740438065721862,0.705112403146412,0.0092915536728755,0.3196796680269216,0.2933363230902311,0.0126340903972739,0.0040609025714453,0.0367047201832398,0.3524228677165493,0.2524890731496862,0.0205244918101572,1.0,0.5070753432179701,0.3635950011049519,0.0827229473008556,0.9814801748892203,0.0,0.5425607046160281,0.0084301646881341,0.0286317194552897,0.7118960770812186,0.0,0.0125541319146645,,,0.0,0.034735301660163,0.488312249861789,0.1622410644694162,CCN(CC)CCO,2,1.948324035,1319.9999993613576
5671,0.5749808281975903,0.7553502423890696,0.017838832914349,0.2801605290664264,0.5195676666124305,0.0243535917590549,0.0660696144811683,0.042095471092231,0.3526293748680568,0.3906560065704567,0.047921164468303,1.0,0.6190295516935275,0.3572426997317879,0.217453128088286,0.949743794063942,0.0,0.3884273113920146,0.0161850541477344,0.048404386646586,0.8536040678790556,0.0400723589724663,0.0384390569870628,0.2636738505332148,0.1014178258656448,0.0396149665984316,0.2040105836716458,0.4882139717544662,0.0968999965720915,CCN1CCCC1C/N=C(\O)c1cc(Cl)cc(Cl)c1OCc1ccccc1,2,2.849535642,575.9999997419882
5672,0.5740532979277451,0.7352468864963959,0.0080405392030721,0.1184878636111145,0.4000711523844719,0.0118621935246749,0.1356451684189809,0.0288511381089627,0.3491441092228085,0.361031724160176,0.0768121510003667,1.0,0.5481443335415035,0.3607881643389174,0.1326788010386311,0.8493821827065807,0.0,0.5088524727596226,0.0163826080709757,0.0550633054280542,0.8556495742271161,0.0051802694592421,0.0194167754502252,0.0738451303136452,0.0072535438822354,0.0222143542724669,0.1745016959290071,0.4880208549560272,0.0968423532766786,CCSC(=O)N(CC)C1CCCCC1,2,1.828019097,3200.0000029521757
5673,0.574948533315536,0.7400606263567485,0.0318731566341376,0.2695864620393579,0.4647287955322441,0.0604266848798909,0.0106971951773985,0.0483428472816756,0.3528866011525934,0.4388577764892528,0.047453617061982,1.0,0.6045823024573602,0.3574500583938982,0.1806478078235754,0.9509614528055156,0.0181561160679105,0.3858784984286159,0.0289183024730159,0.0,0.8540354830803901,0.0222733964948232,0.0384128115623109,0.1289274763477353,0.0618474377549015,0.0097483738157399,0.0347972130173506,0.4881472723708694,0.0603136731177069,CC(C)/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.273090824,1500.0000000117843
5674,0.5749400692248001,0.9389178764888602,0.0364932005780003,0.2569008512634368,0.590643413388554,0.0363584774466237,0.012241082030642,0.0272441054610422,0.3489249390289359,0.3829385252883046,0.0083561779174827,1.0,0.559735484286642,0.3567999778419388,0.2668783515804826,0.9478892333495148,0.0231816071872899,0.5330244121138814,0.0331100375352453,0.1303791519701886,0.8558304879678861,0.1411651548327758,0.0381802305613466,0.6407247940338903,0.4126901670679685,0.1033651399088288,0.0348173308320444,0.4879716182367969,0.0976628591547719,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(/C3=C(/c3ccccc3)c3ccccn3)C12,0,5.129,3.801144735843329
5675,0.5742387618181268,0.9378643019741062,0.0257606049209208,0.0307407670371673,0.4308548568297149,0.0567332980364574,0.1357304749288026,0.0385936691145792,0.3490135915195746,0.5700102309681857,0.0307410671113289,0.8352924517022168,0.6475293746442039,0.3592249572284794,0.1453950388597978,0.8698214936558691,0.007764696462892,0.463932641903484,0.0268960686769274,0.0882448178856054,0.8558084493289483,0.0,0.0450211338857412,0.0268512759476997,0.0072535438822354,0.0,0.1650821897253884,0.487960168174261,0.0726487822780183,CCOP(=O)(OCC)O/C(C)=C/C(=O)N(C)C,0,4.468999999999999,9.00842450535156
5676,0.5771323127276633,0.7621750025338427,0.0497040717353866,0.2608310142205643,0.5577167785247266,0.0496217725536028,0.0114741773529443,0.0670864319717268,0.3526586438332196,0.4128634495572147,0.0450343310641583,1.0,0.6316740364691462,0.3569839622985639,0.2227339026633203,0.9487640893231258,0.0309157481195045,0.5026286253078278,0.0450961728417233,0.0545211208581261,0.8534818523221676,0.0868866889563386,0.0594469858299754,0.3352698649140321,0.17144789523529,0.0469106510527183,0.0347710484683764,0.4882020146240937,0.2003370141910576,OCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)C(O)C1O,1,3.430680099,166.00000005062824
5677,0.574940136061459,0.935209177597764,0.0878125061857914,0.1187148715162952,0.6260719925559098,0.0955267529071045,0.1356644233481676,0.0885744636675596,0.3468394357225481,0.4617431776185789,0.1220393449531226,1.0,0.6455657352300928,0.3566594554847327,0.1920215104704077,0.8490490372122083,0.0713475487448647,0.430209719955447,0.0887591817675687,0.1309864031813091,0.8570457912623214,0.0403563246952364,0.0927116058168842,0.4370762788849912,0.2528221472306525,0.0276498401809351,0.1745026223909511,0.4878632228731677,0.1484611375816782,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,3,1.976719148,7500.000002768314
5678,0.6057669080253205,0.7122210607099078,0.0110691027138304,0.2981370246785993,0.371413791999727,0.0,0.0660272147477785,0.0193747825076058,0.3529466513999674,0.3298639559896845,9.134120781371808e-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)cc1,1,2.705263443,362.0000003178297
5679,0.4399149893635159,0.7069581746031754,0.00365407074566,0.2619907467487152,0.3126549543831511,0.011719501361781,0.1360037433158604,0.0111717386288116,0.3473372024412633,0.345767699083603,0.038731355634728,1.0,0.5884086857234758,0.3615902675836818,0.1665892606745057,0.8434981342601219,0.0,0.3967801507733347,0.0287782187819902,0.0,0.8535960839867204,0.0,0.0176380160922062,0.0156008683182751,,0.0,0.1745251850079189,0.4882404246916333,0.0,CCCCCOC(=S)S,2,2.215624347,999.9999993669531
5680,0.5779075897931374,0.7293447360196093,0.0206971634434569,0.1184623253173922,0.4265332202523457,0.0,0.1356451773861021,0.0277094220504887,0.3252506546709023,0.3760998447834271,0.0097486974477096,1.0,0.7224374636548666,0.3583546697331382,0.2858232796253671,0.8493939480337321,0.0,0.5015049314103106,0.0278658788455666,0.1095404613032501,0.7251543323257912,0.0270964880054891,0.0388640450126049,0.1019744704302748,0.011514283189158,0.0390861965221392,0.2040017869119014,0.5347462728747029,0.3092785572939037,N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,1,2.755,444.28003495578054
5681,0.573609587477373,0.7573701197602106,0.0195292860112037,0.2928123802707122,0.5063103173943088,0.0244962839219488,0.0661211435644706,0.0111961671869409,0.3491236947962959,0.3956613760935015,9.134120781371808e-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,2,2.594026616,1000.0000009694205
5682,0.5751576340614053,0.742747075233868,0.0015360557414042,0.2987394249955321,0.4803269518990786,0.0112994889368166,0.0119422118015785,6.257541731269304e-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+]1ccc2ccccc2c1,1,3.11320777,229.9999999061216
5683,0.5747631695348978,0.7354654850859337,0.0093232249252756,0.3101701601245743,0.3211559023684959,0.0118621935246749,0.005038560840529,0.0435465947825855,0.3491123536792714,0.3857989768770046,0.0095658209163945,1.0,0.5884086857234758,0.3626685055029991,0.1267500255122289,0.9767340699154082,0.0,0.4991767034316944,0.008458899804242,0.1189271447862092,0.8556641840096276,0.0179449798006093,0.0196109031245655,0.0169152438915214,,0.0076952780514495,0.0348052052903612,0.4880205231529323,0.2890737650805268,CN1CCCN(C)C1=O,2,1.85983006,1769.9999989836751
5684,0.441430227217249,0.7484296588531008,0.0227755893822126,0.3321295232890563,0.4264714814513911,0.0371303743192227,0.0113858355133101,0.016232995519964,0.3491635169169782,0.3865495661122148,9.134120781371808e-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,3,1.396361564,8599.999994674627
5685,0.1420651565442194,0.7438830853392446,0.0,0.3285610583749828,0.3403729217590939,0.0,0.0116339026423789,6.257541731269304e-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,3,1.283408665,6989.000005483919
5686,0.4422896614811356,0.7078835599885179,0.0184207921772006,0.2273810337987697,0.3139284669216426,0.0362157852837298,0.2091793667724096,0.029496283320484,0.3490095413122454,0.4073205899242338,0.0193148488112453,1.0,0.6530389083274856,0.3624459835381244,0.1825304587665688,0.9752593941751264,0.0060587090966886,0.4145242501531513,0.0167130619062157,0.0,0.8565175185946213,0.0,0.0233746384296891,0.0307023477131375,0.0048356959214902,0.0,0.5908965417040202,0.4879417853473943,0.0,CC(O)COC(=O)CBr,2,2.47235987,663.9999992994119
5687,0.4411057658812465,0.9378634181329016,0.0109622122369801,0.0212425297325348,0.4447008522908636,0.0335766908642588,0.1429067131695328,0.014436951364793,0.3513537253396509,0.4687939393486576,9.134120781371808e-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,1,3.4960000000000004,110.93370684409072
5688,0.5732477590672931,0.7416348550462372,0.0139551455887883,0.2962703503760946,0.4368612442377749,0.011719501361781,0.0661090516611088,6.257541731269304e-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,2,2.10097147,2286.999998638387
5689,0.5760511038370357,0.743824698489801,0.0233140006730141,0.117262005713338,0.4884930402184655,0.0364649911756295,0.1356453056576694,0.0346460959001394,0.3490995671736354,0.3605863218767347,0.0669112455575927,1.0,0.6256204584412507,0.3586262739429087,0.1751640233837801,0.849369787403918,0.0058740282821991,0.4660110120706766,0.030240117813976,0.0752719023313304,0.8556633148279068,0.0160413042753415,0.0372173433321507,0.1702746340780994,0.0925901242724322,0.0074047847574889,0.2040017892295947,0.4877251765099958,0.0547654133332586,CCSC(C)CC1C=C(O)C(C(CC)=NOCC=CCl)C(=O)C1,2,2.422665865,1360.000000450667
5690,0.5746751635463963,0.9351986050403877,0.0104119242265286,0.2586299316933956,0.4819035133992502,0.0346731887198399,0.0110363404382793,0.0442798590079117,0.3491161528953747,0.4022690275495326,0.0666872473541497,1.0,0.4983856575426187,0.3572030312352568,0.1433252143027224,0.9498283526269556,0.0,0.4134005938845068,0.0094466694204486,0.0561790697707233,0.8565496468854025,0.0223555313146609,0.0199942242680624,0.1951276930346291,0.0746524587900865,0.0226892185660714,0.0348393365211783,0.4879541616224759,0.0627023728225609,CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1,2,2.626189188,719.999999795341
5691,0.5743377243419754,0.7519686242541703,0.002565371444407,0.1188474099678076,0.4689044795722129,0.0,0.1356457718363083,0.0324965859004493,0.3530544916344289,0.3287691248509573,0.0240132426254404,1.0,0.5353431444996499,0.3574209379263643,0.2059922910548456,0.8492507186706092,0.0,0.4939311692966065,0.0114150248738348,0.0714648214917244,0.7138231766729906,0.0329187911945135,0.0211836880238638,0.1978265650365907,0.0479013483916122,0.0195428838084158,0.1745016992354903,0.5355103807224917,0.1338708341380737,CN(C)CCCN1c2ccccc2Sc2ccccc21,1,2.909904303,350.000000118241
5692,0.6024088340541065,0.7594710897458959,0.0248817276668184,0.1184597726384232,0.446485142421176,0.0118621935246749,0.1356451731379658,0.0473225848650626,0.3491084685912802,0.3843072900328523,0.0270148233567641,1.0,0.7534041766086805,0.3611315788672891,0.2205641196721963,0.8493964807490925,0.0,0.4795933814595112,0.0316625060613135,0.0537990565294276,0.8556529240440883,0.0515156223670776,0.0525454943552501,0.0685876187850858,0.0311069871115477,0.048759987472195,0.2040017877823978,0.4880205454902697,0.3561429088098498,CN(C)CC(=O)N=NCc1c(Cl)nc2n1CCS2,2,2.459054572,999.9999993860519
5693,0.5769653148970864,0.5210675362979875,0.0094182386824758,0.4205639106397135,0.2013510263114029,0.0,0.0087074324119967,6.257541731269304e-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,1,2.604,166.97992634088385
5694,0.5956584917026329,0.73038430336703,0.0427878619925176,0.1127600884402939,0.4258838875401802,0.0231092936466027,0.1358731316716306,0.0153478392351927,0.3473582070908239,0.5102472072737345,9.134120781371808e-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)s1,2,2.1039915330000003,1874.9999984959404
5695,0.5735984385322992,0.7481101433210955,0.0195292860112037,0.2776786233903826,0.482974358071082,0.0244962839219488,0.0114212497217061,0.0243028760545909,0.3491757320206629,0.3399204690435467,0.0285147803335563,1.0,0.5290631373245671,0.3569892240186875,0.2030767068999568,0.9487559019237324,0.0,0.5277724572194772,0.0177187909699897,0.0788598696875672,0.8556442574717045,0.0371607623487361,0.0185472554653179,0.2609783413244823,0.0574093152110138,0.0199459231468618,0.0348063367377652,0.4880125769442425,0.0576115249068986,O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1,2,2.65747067,650.000000127352
5696,0.4394225936732963,0.9364296059991124,0.008008867950672,0.2606747667242617,0.4701893983494639,0.0126340903972739,0.0113170760410341,0.0119034857091006,0.3525700559321252,0.2892634020561691,0.079597656839415,1.0,0.4252004935263453,0.3571649928734748,0.1450644542283934,0.9496476384849808,0.0,0.5782115586529276,0.0072663924857671,0.0,0.7110160612740718,0.0192038120407299,0.0056582815586783,0.1511044722691927,0.0233431760144618,0.0096190975643118,0.0347353315861251,0.4883121886970136,0.0,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,2,1.912994427,3500.0000012970704
5697,0.5757135504432409,0.7162516208003852,0.0213503830242087,0.3531933389686546,0.4231727186121683,0.0235816948864559,0.0106910359244942,0.0389560752001752,0.3490097696979394,0.4636772315226846,9.134120781371808e-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)c1,0,4.038477881,20.24999997690632
5698,0.4394250293942339,0.9381543677356762,0.008008867950672,0.2405880506194677,0.5296103508851008,0.0126340903972739,0.0105226828189189,0.0113950958760366,0.3528056708938965,0.2762983231900581,0.164400426810322,1.0,0.405658330679857,0.3579486017306966,0.1230288761656332,0.9534767142083086,0.0,0.6053008178082576,0.0072663924857671,0.0,0.7113032978391071,0.0858063227990809,0.0058851343065251,0.3373073747826668,0.101536975385607,0.0808912107152751,0.0347353770426159,0.4883121308853781,0.0,CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,2,2.147843149,2750.999999828254
5699,0.6057667596093219,0.7122210607099078,0.0110691027138304,0.2187808456045773,0.371413791999727,0.0,0.4200407968043618,0.0193747825076058,0.3529466513999674,0.3255528003171201,9.134120781371808e-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)cc1,2,2.680567647,574.0000001334067
5700,0.5741378523342286,0.7341552083075378,0.0012826857222035,0.2760946039397396,0.4025979723994648,0.0,0.0073838174592653,0.0243554200583878,0.3548513654904906,0.2265742190870349,0.1126666595882326,1.0,0.4189445564090753,0.360761661189055,0.1069441561296071,0.9673398408558456,0.0,0.5349295409877777,0.001163772202367,0.0528631719455289,0.712289156963336,0.0103605389184842,0.0071414301354482,0.1042948137152223,0.0072535438822354,0.0444287085449339,0.0175115267923055,0.5355625148362704,0.0960172583576132,CN(C1CCCCC1)C1CCCCC1,1,2.641478557,445.99999984458213
5701,0.4421863399382777,0.9378619186970948,0.0140659949721886,0.0293741905767405,0.3996363839541014,0.0336788742236962,0.1357855879432112,0.0134787460572355,0.3513630714706665,0.4573711112935407,0.0205244918101572,0.8665231934518707,0.595326652042019,0.3572192932987884,0.1785022894537331,0.8682956618189458,0.0075394442534882,0.4458482633136397,0.0162856270541118,0.0311036371654511,0.8546978837762202,0.0125062767852494,0.0259564078779493,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1650809661376028,0.4881232352219936,0.0,CCP(=O)(OC)Oc1ccc(C)cc1,1,2.654127884,475.000000420896
5702,0.9958083440914745,0.7400388511487456,0.0162829826401947,0.2877111832847254,0.4148582009214495,0.0335868985169236,0.0107031177967457,0.0122669453637231,0.3491325239413745,0.3960391015063995,0.0279555612722805,1.0,0.7116829072475819,0.3574334571335538,0.2267450115088499,0.9509930949493852,0.0175345765710776,0.5820992967953599,0.0147734415689373,0.0529704682847307,0.9953466027325544,0.0277486717965912,0.0306988210436883,0.1131390127399621,0.0510179336975878,0.0195026654976594,0.0608377760757126,0.4132078734439062,0.1648985527025554,O=C(Nc1cc(F)ccc1F)NC1CC1,1,3.144899745,151.99999999567095
5703,0.5736063223779218,0.9356422323357426,0.0224826302975118,0.0270381674994067,0.4206410663501123,0.0447134111575866,0.6409655462959176,0.042095107421956,0.3417677589984273,0.5149353255042282,0.0491341348384037,1.0,0.6081996192990851,0.3627087847997002,0.136999614336506,0.4909026669943007,0.00873915549145,0.4864171910814125,0.0203983405470447,0.1417836813255582,0.854711319442176,0.0,0.039368607789238,,,0.0,0.1399243095927375,0.4880000926132717,0.0754345704695525,CCO[Si](CCCNC=O)(OCC)OCC,2,1.957376255,2750.999997920577
5704,0.5732571010602265,0.706956489905376,0.0207129990696569,0.3424835129465672,0.238286411496581,0.0235816948864559,0.0039035677638826,0.0129009387924007,0.3473440797742158,0.4627254908863842,0.0103079165089854,1.0,0.6504507444933588,0.3637456654678814,0.1249685719867877,0.9816931950919396,0.006048062309157,0.4283129528983339,0.0187927659345198,0.0,0.8565202250119073,0.0,0.0173247800540758,0.0064543735329626,,0.0,0.034839387299427,0.4879539743346556,0.1744708456785771,CCOC(N)=O,2,1.6924098909999998,1808.9999990530682
5705,0.5750230616868761,0.7502068369223123,0.0179892713632494,0.2794254367483427,0.4406282974630945,0.011719501361781,0.01101718985558,0.0187974772389859,0.3491707100728874,0.3562612590289759,0.0379892600421372,1.0,0.5569160961086472,0.3571766291705519,0.2012747404195138,0.949769904628695,0.0,0.3751792747452929,0.0163215459492465,0.1002026190967191,0.853587651923843,0.0365896987643756,0.0192384063905357,0.1977432392074253,0.1055262482315027,0.0244562918735334,0.0347571830752209,0.4882211656611739,0.1431347631862463,COc1ccc2c(c1)C(=N)C1CCCCC1=N2,2,2.481701424,752.9999994775837
5706,0.4422718211760608,0.7716670941103088,0.0104119242265286,0.2853469658847509,0.4048327909795438,0.0235816948864559,0.0661768144700214,0.0060968568336358,0.3491265622631901,0.4325917128421088,0.0098403691026644,1.0,0.6819447711684015,0.3570640578086154,0.467159050321454,0.948635181804838,0.0059250464290919,0.4205825889168235,0.0094466694204486,0.024338748829441,0.8565245950757269,0.0452015735017647,0.0359426037812833,0.0402383670001225,0.1685976890274326,0.0144611906859514,0.2040281927098828,0.4879543522397678,0.0,O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21,3,1.434388141,10001.00000802751
5707,0.5737013084560936,0.7200497705988559,0.0151744888061917,0.3440643650922315,0.3864549834681761,0.0235816948864559,0.0111996869462013,0.0133465268276579,0.3490200491591211,0.4635755856456097,0.0205244918101572,1.0,0.5828220061871573,0.357010040390192,0.1827685576388846,0.9488592793588037,0.006048062309157,0.4618975570044313,0.0137677125051633,0.0308318529378149,0.8566154481672845,0.0161929921688284,0.0185131539762852,0.0857072013804278,0.0345428495674741,0.0052359735152472,0.0348394172593591,0.48795401285435,0.0888549438256197,CNC(=O)Oc1cc(C)cc(C)c1,1,2.700715834,356.999999688417
5708,0.5815758246325158,0.9378625236525646,0.0311447178289356,0.0244237914323715,0.4234196637640808,0.0458596679481173,0.1391439920980492,0.0194138528525794,0.3473038132012618,0.4635598984921699,0.0073150520623366,0.8538573150019518,0.8000862509374963,0.3574491754131497,0.2467268082936984,0.8419139965499481,0.011634034731707,0.5243627350747789,0.040868518884359,0.1367015899730521,0.9952012928490966,0.0094099417609976,0.0501911105905553,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745771101332724,0.4852852414069195,0.0787691271371276,COP(=O)(OC)Sc1ccc([N+](=O)[O-])cc1,0,3.787846743,42.89999999833693
5709,0.4425657790930644,0.936362393541172,0.0295334428630812,0.2605085748658027,0.3824433376863219,0.0489925678438977,0.0080901937778035,0.0224553625521826,0.3468406829429296,0.4001997986308948,0.0496900265284907,1.0,0.542225021913846,0.3599714639012754,0.1381173656365721,0.9632492427302278,0.0172249343843868,0.5795048063809487,0.02679549577055,0.0280895348853616,0.8558332925802694,0.0,0.0223719948396373,0.0456037057445697,0.0140064392381388,0.0,0.0348563276899445,0.4878636937693087,0.0,CC(CC(=O)O)CC(C)(C)C(=O)O,2,1.584476611,4900.0000014491325
5710,0.4403236996545059,0.9363789940998888,0.0109622122369801,0.227298983001012,0.541769304844692,0.035158504085343,0.2091795031662924,0.0249786878937251,0.3524351893528997,0.3697383924784674,0.0462540967518062,1.0,0.5272779747732952,0.3568895840950172,0.2222407271253776,0.9482547197853712,0.0055595223406923,0.3753529199484756,0.0099459420628221,0.1259742813933714,0.8541216766011972,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0219656453513169,0.5908965444185124,0.4881773935916511,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCBr)cc1,2,2.9707214910000004,500.0000002578482
5711,0.441192921174546,0.9378632955272532,0.0146162829826401,0.0212426753244429,0.4451266913769178,0.0452961922260398,0.1429066523133292,0.0216241393385331,0.3513525465660667,0.4690267753421996,0.0103079165089854,0.8747472842575772,0.6570995723268998,0.357052495420219,0.2020298209608471,0.8269885886308975,0.006668792743928,0.3802662002262484,0.028311273145238,0.1138594016543095,0.8542582646241667,0.0126890169052664,0.0385121341728326,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.1748346630574229,0.4881490972204882,0.0,C/C=C/c1ccc(OP(=S)(OC)OC)c(OC)c1,1,3.062,249.94944359047278
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5714,0.5815765633230436,0.9378651837306532,0.0347987885745956,0.0307403269537938,0.4633027790165461,0.0570518982362036,0.1357305228099575,0.0302850882248227,0.3472970309608925,0.5705580859509898,9.134120781371808e-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)cc1,0,3.968466541,36.9999999763286
5715,0.5741051575904847,0.7410225090001763,0.0195609572636037,0.3114776475808282,0.5269172664933482,0.0237243870493498,0.0116917029534883,0.0366814853103959,0.348879543783451,0.3488927253799723,0.0482058353433089,1.0,0.5377144798750503,0.3568256356479268,0.2073568669471124,0.9479906351312264,0.0,0.5278226008688884,0.0177475260860975,0.1912939103654025,0.8558186857176349,0.0473194835021469,0.0259758490489918,0.3370363470507221,0.0767809920785887,0.0280182453147625,0.0348148717996271,0.48797119280011,0.0951823882992791,Cc1ccc(C2=CCN(CCC(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1,1,2.874463263,499.999999615104
5716,0.5911439109567949,0.70516248527474,0.0165878184445456,0.3109423403521534,0.2985561108916494,0.011719501361781,0.0050310558506062,0.0252248865980493,0.3418457903449174,0.3173499963036025,0.0095658209163945,1.0,0.6819447711684015,0.362692614632202,0.1489821364790857,0.976692103915612,0.0,0.5169902043946675,0.0150500170614751,0.0286317194552897,0.8586062486604646,0.0063445084526332,0.0256958652718536,,,0.0099345612458998,0.0349007347438749,0.485876418428845,0.3142783494195856,O=NN1CCCOC1,2,2.286755777,599.9999996905219
5717,0.4426700178769713,0.7146888819274074,0.0288327164037292,0.3250730317896988,0.3671318528240329,0.0597974801701858,0.0087275484970515,0.0316676263485511,0.3488292094982063,0.4326538460317622,0.0095658209163945,1.0,0.5956316366898002,0.3592266919120681,0.1823488877183616,0.9594936342390318,0.0118500928581839,0.4059154030799239,0.0261597313266643,0.0,0.856828365691468,0.0,0.0294544577854525,0.0537025518953995,0.017271424783737,0.0,0.0348619080042886,0.4878586846817304,0.0,COC(=O)C=C(O)CC(=O)OC,0,3.749566773,30.999999965901136
5718,0.4430799512813053,0.9378658789917504,0.0281319899443773,0.0307401406590629,0.486309349306123,0.0684527993982385,0.1357305416309274,0.019454453114988,0.3490792314073082,0.570101058352935,0.0499645747147606,0.830761636397069,0.5975034892114971,0.357242073087411,0.1809298529558935,0.8698209137812086,0.0197484519886726,0.4208403586886667,0.0290476104955011,0.0,0.8566757277211076,0.0051802694592421,0.0451648660785017,0.110530894887371,0.0349164124699611,0.0069812980203296,0.1650821927991699,0.487881240487496,0.0,CCOP(=O)(OCC)O/C(C)=C/C(=O)OC(C)c1ccccc1,1,3.722,64.92955445963695
5719,0.6152961608250258,0.9378680547866612,0.0272254003444248,0.0210968346713584,0.3533619471592325,0.0223844605761725,0.1429082951337069,0.0134201716986649,0.3413673340418451,0.5484458571545556,0.0205244918101572,0.8803822263005575,0.8023719720367337,0.3637467137972257,0.1723571224988998,0.827024924374877,0.0065931490940592,0.5536570873487818,0.0397514412456672,0.0,0.853558434584267,0.0,0.0442022368049108,,,0.0,0.1748346366246803,0.4882729799082186,0.3116666031317983,CCOP(=S)(N=[N+]=N)OCC,0,4.59371129,5.000000001279334
5720,0.9965230529952224,0.9361518284815188,0.0113541439854312,0.2285383250745699,0.4278298645993056,0.032587057488373,0.2092161894938561,0.0101390340728975,0.3530514513518746,0.5010022558439766,0.009205005846731,1.0,0.8725377813180039,0.3573600712752923,0.4421949713822086,0.9499061039955812,0.0119117249191058,0.5730051541840423,0.0103015391246565,0.0195670613903706,0.996616511894758,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5909052760019202,0.413188645752379,0.1602667219631466,FC(F)(F)c1nc2c(Br)c(Cl)c(Br)cc2[nH]1,0,4.649985457,8.470999992984758
5721,0.5742437635286859,0.7432304719433681,0.0295967853678813,0.3032504400441271,0.5125754604052851,0.0474487740986997,0.0111408732054877,0.0470869774681791,0.3488773030997687,0.3851416952600111,0.0758871788764607,1.0,0.5900977026984663,0.3570826258566401,0.1957654655131359,0.9492135412669686,0.0,0.5248069315832312,0.0268529660027657,0.1621200063401848,0.8562015405042481,0.0188198835219952,0.0383676781750872,0.2713727365639753,0.0712755096284107,0.0060459814369954,0.0348345182125126,0.487970133398581,0.1062164732460704,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,2,2.112473912,2751.000002844932
5722,0.4426183456914168,0.937863227248064,0.0244779191987173,0.0293737800050704,0.3966160333064932,0.0572605691101522,0.1357855515561196,0.0323622339218469,0.3490897395594651,0.4591046447283097,0.0307410671113289,0.8499858826851132,0.6094584648456413,0.3637352440128333,0.1398769487593739,0.8683013689964815,0.0134644906825802,0.4107189199335235,0.0257322964745604,0.0,0.8565888843376142,0.0,0.0382683901137337,0.0217098382663068,,0.0,0.1650809662148508,0.4878986530332098,0.0,CCOC(=O)CP(=O)(OCC)OCC,2,1.911131458,2751.0000003915243
5723,0.588466998324715,0.7639066316768843,0.0413982857934638,0.3153499685445634,0.4566491358845681,0.0469887553574055,0.010731346051602,0.0196915753824953,0.349019436483284,0.53617167317689,9.134120781371808e-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-],2,2.489255168,850.0000007227154
5724,0.5742415491796844,0.7438359689832246,0.0197351491518042,0.1176936453965177,0.4666057386657289,0.0354438884111308,0.1356454464881195,0.0539339821473775,0.3488881774836634,0.4240349580197438,0.056877546787736,1.0,0.6338094882848209,0.3598941839752888,0.1695541501782075,0.8493258970499346,0.0,0.4137882564495728,0.0269930496937914,0.0286317194552897,0.8565806778439601,0.0413724780456274,0.0397145753511942,0.1160840294945116,0.0387730376799495,0.0540291026866828,0.1745016990229861,0.487912770329761,0.1381180315616167,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC,2,1.962126066,3255.9999978339883
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5726,0.4422901672239798,0.7457603488968184,0.0184207921772006,0.2797804099838842,0.425666094082009,0.0362157852837298,0.0109287955061015,0.0174293772923597,0.349163457485196,0.4308125852729779,0.0564706720529779,1.0,0.5253336722149945,0.3572517111915396,0.1871653008175252,0.9499944395905828,0.0059250464290919,0.4164838624036188,0.0167130619062157,0.0,0.8565533761027535,0.017900188080396,0.0185114796374348,0.1478049717765263,0.0456588129002588,0.0282603357094624,0.0348409190785219,0.4879420042508398,0.0,O=C(OC1CCCCC1)c1ccccc1O,2,1.840660881,3178.999996860897
5727,0.4413988779101017,0.7294938776174951,0.0067578534808685,0.3488127236165213,0.3203385613453064,0.0118621935246749,0.0109501948843903,0.0059087712177403,0.3473831282947254,0.3261303298642772,0.0103079165089854,1.0,0.4925330247672419,0.3572341983805882,0.2177811497644537,0.9499540918446568,0.0,0.5263886145318066,0.0061313553995079,0.024338748829441,0.8556413774062344,0.0051802694592421,0.0056610714241297,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0348050462973775,0.4880211999419196,0.0,CC(=O)c1ccccc1,2,1.813495693,1846.0000001590272
5728,0.4434482641824522,0.9401150212646804,0.0782873770264652,0.244831586555673,0.6790634339031296,0.2021179824196501,0.0090251798317209,0.1729672842985634,0.3471271224464719,0.4153576434292283,0.3465723604132412,1.0,0.5267484020745018,0.3601016404104351,0.139074180490515,0.9638329491637286,0.0765029834383533,0.4896411747911441,0.0710296151290385,0.3692337974975229,0.8563637439727131,0.1675561238751997,0.1091099997420923,0.3233856046326768,0.4238954401726801,0.0862695395214199,0.0349297535280579,0.4878866086798994,0.0,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,0,5.1304229160000006,7.00000000153929
5729,0.5922212967989251,0.7260765663362297,0.0183614085789504,0.3829564890200383,0.2406707098182033,0.012450478195912,0.0002061314967283,0.0244618732882874,0.3472496820034602,0.2935849472788236,9.134120781371808e-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-],2,1.915223901,1094.9999990962076
5730,0.6024046541742336,0.9358873401112908,0.0286228943565787,0.2671071960264952,0.3960723500718336,0.0,0.0071089788314783,0.0112610087707952,0.3252314900847458,0.3457548023416479,0.0762529319390908,1.0,0.5453926297511543,0.3607957187824774,0.158078022065243,0.9679527952239412,0.0109957148125361,0.5057181811567826,0.02596936118245,0.0,0.7401072770131886,0.0,0.0243998697251284,,,0.0,0.0191539513774813,0.5251143625941156,0.3280587432565713,CCC(C)(C#N)N=NC(C)(C#N)CC,1,2.758857684,335.0000000592384
5731,0.5747219115549538,0.7438830853392446,0.013111898493636,0.2930502111891665,0.3403729217590939,0.0126340903972739,0.066120232666015,0.0102629168962169,0.3543192997032316,0.3937459976866265,9.134120781371808e-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,2,2.394530477,800.0000002059288
5732,0.4429353101544231,0.773011793380851,0.0171697777073972,0.2854839497193003,0.4171945029480592,0.0354438884111308,0.0661768413250526,0.012131138249959,0.3489243087103783,0.4588076215451706,9.134120781371808e-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)c21,3,1.456166171,10000.99999832565
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5734,0.5769656370606129,0.7069582232085136,0.0241849601140165,0.3349010438824181,0.238286411496581,0.0244962839219488,0.0052561412376112,0.0112589689847476,0.3252551146339734,0.423599912778509,0.0095658209163945,1.0,0.7369138499073417,0.3622120222032834,0.2436897769664258,0.9748445441965908,0.0122982614672874,0.5060161603597142,0.0219428530378405,0.0,0.8556537744075157,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.0348385277737448,0.4879530266349972,0.1757265965606763,N#CCC(=O)O,2,1.835264461,1243.0000002916368
5735,0.4402576438871639,0.7402830399337306,0.00730814149132,0.3381446841195074,0.3875411587317853,0.023439002723562,0.0111810858798651,0.014436951364793,0.3523434122779761,0.3817158381289207,0.0103079165089854,1.0,0.5055086404785324,0.3570524363807943,0.1794735031880835,0.9490413555807584,0.0,0.3761469315213476,0.0066306280418814,0.0,0.8538059797443099,0.0126890169052664,0.0125935819073217,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347676469234592,0.4881693287305219,0.0,CC=Cc1ccc(OC)c(OC)c1,2,1.853043235,2500.0000007227845
5736,0.442371341210052,0.7385660615615818,0.0380925988242047,0.2599748291231336,0.5199652914893124,0.0732034674400587,0.007453274250487,0.0596224227987719,0.3491008949454909,0.3920863404924371,0.1789783616381572,1.0,0.4952044042420037,0.3609193841965762,0.1183224518952755,0.968003802160747,0.0242348363867545,0.4137548712359282,0.0345611608986907,0.0280895348853616,0.8565355436502271,0.0265648722283537,0.0366416885136376,0.1255494734098825,0.0628104440521866,0.0177966784073887,0.0348482125628209,0.4879195074493284,0.0,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,3,1.604800138,10000.999998607404
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5738,0.6024319016989941,0.7452517156131159,0.0199924780775549,0.2907381742573031,0.4553070855683644,0.0,0.011234472494368,0.0101390340728975,0.3544889220876916,0.362609768757209,0.0498729030598057,1.0,0.5380545884154228,0.3570018289627078,0.1973274369694719,0.9488566843003696,0.0,0.5279267315961016,0.0181390420430667,0.0498191036720149,0.7400057719198428,0.0277486717965912,0.0268001830489334,0.1024046731181011,0.0674876298351431,0.0091875655461438,0.0191573407966493,0.5251121622476442,0.2655072009717902,Cc1cc(C)nc(N=NC(C)c2ccccc2C)n1,2,2.6852502410000003,524.9999998916167
5739,0.5748577312458754,0.9378812581360244,0.0189592034680021,0.0305799129585595,0.3869433521795374,0.0336788742236962,0.1358167040894702,0.0299828880055514,0.3513628863441823,0.5113474572440119,0.0180546558295065,0.8531495729512245,0.7920253440530943,0.3625007156632986,0.2065267005317883,0.8479715731954124,0.0076890528130231,0.5491778401528862,0.0389001634309728,0.110341814996653,0.8545958752457179,0.0109890109890109,0.0453536773613375,0.0182557251738753,0.0072535438822354,0.0964467465551004,0.174514868976495,0.4881204337136062,0.0961845256409058,COP(=O)(/N=C1\SCC(C)S1)OC,0,3.838,35.03567784218648
5740,0.4410116169619151,0.7054637698316468,0.0109622122369801,0.0599271220309846,0.5958338359946593,0.0335766908642588,0.1355712133753157,0.020098969839341,0.3524210606970964,0.3529435128881511,0.317201745146528,1.0,0.4333866441737732,0.3607181063669376,0.0990667206050661,0.8720919730941922,0.0085386108424209,0.5401358988102423,0.0148273199116395,0.0,0.8539682600150117,0.0,0.02770015353996,0.1012170228102311,0.0018133859705588,0.0,0.1650565784930531,0.4882690111094232,0.0,CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C,3,1.798640359,10000.999991092549
5741,0.4396292524616918,0.9372563670149472,0.00730814149132,0.024903395084222,0.3830637780728049,0.0203626207869869,0.6410767860349378,0.025532532344136,0.3524197259344743,0.3764260650440763,0.0773768100964919,1.0,0.5471965603488844,0.3673523890621149,0.1625011852077491,0.4900011582951308,0.0250088895307694,0.4275679368795666,0.0066306280418814,0.0,0.8534444478593487,0.0,0.0338221991036881,,,0.0,0.1399524817979633,0.4883472944605667,0.0,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,2,1.934406658,2750.9999993925794
5742,0.5736680259286941,0.7660081975095272,0.0431956293671687,0.2799481955940694,0.549427368041396,0.0706023924964739,0.0660861940087126,0.0593283132699491,0.348864202336996,0.4308999365613938,0.0292568759261472,1.0,0.6636961064271312,0.3570505603196217,0.2042071725269202,0.9488775538391724,0.0177241211403831,0.4094875915277758,0.0391911064815646,0.053554882552668,0.8568983614525726,0.029131413609085,0.0618253099448377,0.2376429387888,0.2724869961466239,0.0091629536516826,0.2040106159459379,0.4878610734311199,0.073494260214388,CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl,1,3.554328795,136.00000007758987
5743,0.4425654900762377,0.7276214213939793,0.0295334428630812,0.2725567460991964,0.3725370403976996,0.0489925678438977,0.0078223637984174,0.0224553625521826,0.3468508478403314,0.4003987411971449,0.0379892600421372,1.0,0.5686047385017109,0.360215693647982,0.1668918168108579,0.9644422354064373,0.0118500928581839,0.5796729340155161,0.02679549577055,0.0,0.8558322451305731,0.0084593446035109,0.0226842086366776,0.1109708116364688,0.0349164124699611,0.0181379443109865,0.0348563183906894,0.4878636937772628,0.0,O=C(O)C1CCC(C(=O)O)CC1,2,1.926778524,2037.9999991151115
5744,0.5818466725156315,0.7604621245991798,0.0354401314356974,0.3157028751021093,0.4647685640104286,0.0243615874488421,0.0109875964141352,0.0232483710786242,0.346850842070009,0.4929069387718511,0.0496900265284907,1.0,0.6450693939493106,0.3571673145376136,0.1756766257395273,0.949770442904736,0.0097736152339144,0.492587347126094,0.03215459492466,0.1103412035345119,0.9953575288788888,0.0133433494875158,0.0435581675984104,0.114405388191972,0.0512502846513989,0.0045344860777466,0.0349775658876573,0.4852275402298803,0.1955372352551967,CCCN(CCC)c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],2,1.892885758,3599.999996742609
5745,0.5732469960411473,0.7514014919336917,0.0103010748431283,0.3282297370827087,0.3211559023684959,0.0,0.0112038595329321,6.257541731269304e-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,2,1.773385962,2041.9999995963246
5746,0.5923271801884871,0.7270460778999811,0.0442170272570715,0.3792930136295561,0.3346336520253554,0.012450478195912,0.0004850179885034,0.023361911672498,0.3417918369292172,0.4019702701532063,9.134120781371808e-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-],1,3.213352449,89.99999993203922
5747,0.442304302224624,0.7078382085288696,0.0104119242265286,0.3827788513099789,0.2393144360165433,0.0235816948864559,0.0082310849661734,0.013284044807376,0.3417191255461104,0.4120160964260319,9.134120781371808e-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,1,2.321110886,410.9999999449111
5748,0.5769771504304309,0.9355443745482184,0.0197193135256042,0.2675604312510223,0.2520583356803029,0.0,0.0077489059951397,0.0056617920940539,0.3253962258726748,0.3227054235238707,0.0272134656796896,1.0,0.5686047385017109,0.3619909933940782,0.1739051710453211,0.9743122909825463,0.005497857406268,0.5081578814393897,0.0178912016666367,0.0,0.723095172696924,0.0,0.0110965589126292,,,0.0070247956250888,0.0177832068682673,0.534875360038547,0.3481201947184222,N#CC1(N)CC1,1,2.43725364,300.00000012369196
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5750,0.439423782597713,0.7057905457210145,0.008008867950672,0.2715714095814484,0.371413791999727,0.0126340903972739,0.0079094957842316,0.0113950958760366,0.3529496835273438,0.2448309288630914,0.0863783023639023,1.0,0.4219174326533594,0.3602232804924981,0.1005285666929681,0.9645861729339976,0.0,0.6872086213982767,0.0072663924857671,0.0,0.7113017129866309,0.0125062767852494,0.0058408736558123,0.1119373269827673,0.011514283189158,0.0181379443109865,0.0347353372333649,0.4883122647580935,0.0,CC(C)CCC1CCC(O)CC1,2,1.791713857,2750.999998483852
5751,0.5740436819907997,0.7051010685137383,0.0012826857222035,0.3307811069490124,0.2688426195880703,0.0,0.0041185872717282,0.0248638098914518,0.3524658694710766,0.1935766904057948,0.0307410671113289,1.0,0.4250085579077355,0.3635470539818522,0.0732748901427963,0.9813126356422758,0.0,0.538419764431083,0.001163772202367,0.0,0.7118596338931343,0.0,0.0067960623343586,,,0.0,0.017502369781169,0.535585040569403,0.1827475059186034,CCN(CC)CC,1,2.34239264,459.9999996304209
5752,0.4434266196012646,0.7578994665913102,0.0379936261604544,0.3288221676468946,0.5063624678614992,0.0826072781840428,0.0111635040653477,0.0241997010826053,0.3488695411831522,0.5308432957341667,9.134120781371808e-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)c1ccccc1,3,1.529,10006.098350728584
5753,0.5956305211995729,0.9378601272513296,0.0175142025772481,0.0157230069373197,0.4442304337108373,0.0223844605761725,0.1437071901839143,0.0295440076786129,0.3516072007446421,0.3760842072999481,0.0456334407151844,0.8989677671849896,0.7738955573747253,0.3637467136494298,0.2200648917714556,0.823499645928197,0.0056513233957859,0.5302509512731121,0.0592589931933693,0.0,0.8535575137536048,0.0155408083777263,0.0596598952063436,0.0285384684184592,0.0072535438822354,0.0257489022073329,0.1749170623529142,0.4882728808672362,0.1408499837884372,CCOP(=S)(OCC)SCc1nnc(SCC)s1,1,3.124,258.92581913743754
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5757,0.4447794645492784,0.9406267711939044,0.0599180506344147,0.0299698909423012,0.5272090341268391,0.1443259139617871,0.1359023253658836,0.0401353642613694,0.3514232322914001,0.5623132734168826,0.0613907930148442,0.1434736173474591,0.6653928698902345,0.3637467080875864,0.1583085824675352,0.8693118147275211,0.031058785851568,0.5591691341585854,0.0684578222373879,0.0,0.8566657892634596,0.0,0.1122322637181471,,,0.0,0.1651188344096547,0.4879114177194755,0.0,CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC,0,4.859,7.004373971863593
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5786,0.4401367584134321,0.7050354273215668,0.00730814149132,0.2876499898681812,0.2987411711330998,0.023439002723562,0.0054367315031758,0.025760988313889,0.3545207870778196,0.2969392134799596,0.0385383564146769,1.0,0.5048191033865701,0.3623981565156533,0.1143505040082547,0.9748842817699234,0.0,0.4940890116462277,0.0066306280418814,0.0,0.8535402697245856,0.0146520146520146,0.0130755824958111,0.0365114503477506,0.0048356959214902,0.0060459814369954,0.0347632452697014,0.4881875413849996,0.0,CC1COC(C)CO1,2,1.587935349,2999.9999974880357
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5789,0.5742300666106883,0.9379428045233414,0.0116946099487321,0.2527937517768659,0.5056958839188559,0.0235816948864559,0.0113523786639853,0.0319148709739031,0.3490013129281713,0.3909237898336261,0.0477382879369879,1.0,0.5035204572629955,0.3571243864433123,0.1722391658068099,0.9494405880242286,0.0055595223406923,0.4190996718795051,0.0106104416228156,0.1107001906288494,0.8566109977921355,0.0108307534027855,0.0191000813052805,0.2030805539028406,0.0295893656395301,0.0139625960406593,0.0348393637580292,0.4879541291015948,0.049753191118835,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,1,3.4004791460000003,134.9999999112363
5790,0.5736908125358691,0.9380296948517992,0.004762564579663,0.2554046020974678,0.4636297795292238,0.0,0.0120912011801442,0.0138029579361154,0.3527090184939896,0.3140690485890359,0.0357629732643645,1.0,0.4476426248728621,0.3564342322574595,0.2070218344396587,0.9460753625468435,0.0,0.5733848945179923,0.0043210430847147,0.0782103887784373,0.601178041493854,0.0574555480097225,0.0062829815855656,0.269653580393109,0.088255949006193,0.0317268635561682,0.0174679868018304,0.5356694604561535,0.0622449798755099,CNCC12CCC(c3ccccc31)c1ccccc12,2,2.618670314,599.9999999228519
5791,0.4423050124878549,0.7272203901785379,0.0104119242265286,0.2778295813204481,0.352232460282519,0.0235816948864559,0.0072479743152089,0.013284044807376,0.349030791345362,0.3924225383505616,0.0584224106444807,1.0,0.4742502448818179,0.3607421844695663,0.1082736177748097,0.9670193817801616,0.0,0.4057253358737346,0.0094466694204486,0.0,0.8565162353351944,0.0,0.0118729218774129,0.0508803414741729,0.0145070877644708,0.0,0.034840598954545,0.4879505191138711,0.0,CCCCC(CC)C(=O)OC,2,1.759828428,2751.0000024393457
5792,0.4422710550653219,0.7298605939352459,0.0104119242265286,0.2988617052263687,0.468935367787143,0.0235816948864559,0.0109278530172588,0.0127756549743119,0.3491533040706834,0.4182494732521703,0.1050527135947942,1.0,0.4536850717374212,0.3572673801067728,0.13961276105013,0.950118529138276,0.0,0.4145867728645332,0.0094466694204486,0.0,0.8565243320962521,0.0051802694592421,0.0125276321726884,0.0884985642824417,0.0145070877644708,0.0069812980203296,0.0348393143349724,0.4879542350549292,0.0,CCCCCCCCCCCCOC(=O)c1ccccc1,3,1.463023468,10000.999994733784
5793,0.5761149255737597,0.936459408253172,0.021481026940359,0.1159315306740805,0.4794980513580885,0.0238309007783555,0.135791491751984,0.0412854819519655,0.3490413642376538,0.4915154148943806,0.0614881180025269,1.0,0.831694050994483,0.3612104857920125,0.2574722200174614,0.8479511807388668,0.0091494634102817,0.5308611012186759,0.0467520339074369,0.1095326995568264,0.8568516746155386,0.0383639224557513,0.0691592126132435,,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)S1,1,3.274104694,225.99999989381524
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5795,0.9956557510863656,0.7126842062588855,0.0230408361210633,0.3362029161119553,0.3985407703304499,0.0345867395454742,0.010678607311325,0.0188780626361476,0.3488826561380918,0.4150362372420197,9.134120781371808e-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)Nc1ccccc1,0,3.894716935,25.00000001585557
5796,0.5747163791243877,0.7474621691258417,0.013111898493636,0.2876791185633862,0.4149883660710557,0.0126340903972739,0.0660259937028004,0.0102629168962169,0.3545282245204481,0.3433376173336631,0.0090982735100735,1.0,0.6212723208090218,0.3571954035997985,0.2672915151996191,0.94978783890596,0.0060587090966886,0.5507566563594268,0.011896338068641,0.0514484341479737,0.715217455095594,0.0167359490870049,0.0184241035996393,0.1456119834395952,0.0575264994862477,0.0116644951037222,0.2040017842480165,0.4883121966200006,0.0830183226460582,OC(c1ccccc1)c1cccnc1Cl,2,1.797704683,3499.999997626818
5797,0.4423041042083955,0.7078018169771633,0.0104119242265286,0.2711869285161615,0.2393144360165433,0.0235816948864559,0.1355727880992836,0.0190995184572303,0.348939431101894,0.4041125850114401,9.134120781371808e-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,1,2.860066008,146.5000000644245
5798,0.4394280669414976,0.7394817544269189,0.008008867950672,0.3013193172422868,0.3982792839608771,0.0126340903972739,0.0109682659049955,0.0052246875684245,0.3526669846414097,0.3298398225427878,0.0671547947604707,1.0,0.4404498856054729,0.3572311366166784,0.1423386076392617,0.9499242728202464,0.0,0.6148526089135311,0.0072663924857671,0.0,0.7122060540116255,0.0125062767852494,0.0058765331471185,0.0946254179476032,0.0145070877644708,0.0060459814369954,0.0347353974940058,0.4883122002638651,0.0,CCCCCCCc1ccccc1O,2,1.844651107,2750.000001443812
5799,0.4394250293942339,0.9381543677356762,0.008008867950672,0.2405880506194677,0.5296103508851008,0.0126340903972739,0.0105226828189189,0.0113950958760366,0.3528056708938965,0.2762983231900581,0.164400426810322,1.0,0.405658330679857,0.3579486017306966,0.1230288761656332,0.9534767142083086,0.0,0.6053008178082576,0.0072663924857671,0.0,0.7113032978391071,0.0858063227990809,0.0058851343065251,0.3373073747826668,0.101536975385607,0.0808912107152751,0.0347353770426159,0.4883121308853781,0.0,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,2,2.286303744,1999.999998611951
5800,0.5751577404935084,0.7290460471513487,0.0051901264870642,0.2846330573030624,0.4656422799556364,0.0230189902985977,0.0660274346547585,0.0062329837249247,0.3525881638740752,0.4491365426430252,0.0576701923631538,1.0,0.5506321283636826,0.3572456995595046,0.1941871983645625,0.9499109720699948,0.0,0.5083767804174516,0.0047089671521703,0.075050565297754,0.8534778787306014,0.017900188080396,0.0199146511824627,0.1682271858248153,0.0316580526978606,0.0130272794573251,0.2040017860743379,0.4882403251232012,0.0692964077322802,CCC(C)OC(C[n+]1ccccc1)c1ccc(Cl)cc1,1,3.065675301,250.0000001578565
5801,0.4422421156895102,0.9382085034362512,0.0213741364635087,0.0157204957154115,0.4505479902113922,0.0560633347998688,0.1437085643243245,0.0319180027549451,0.3514334092021331,0.4595072477068714,0.0409576424125007,0.7514745751480517,0.7095864267377104,0.3637467080908553,0.1755590358506967,0.8234913747729621,0.0123985505105357,0.5302126309927869,0.0561412330956699,0.0,0.8547169112823543,0.0,0.065617758930575,,,0.0,0.1749169520061066,0.4880619875546417,0.0,CCOP(=O)(OCC)SCSP(=S)(OCC)OCC,0,4.020787512,35.12000001455098
5802,0.6024126316299234,0.730507079817517,0.0333498287772917,0.2699128974828624,0.443126742994536,0.0231092936466027,0.1358645042400295,0.0283928010024001,0.3472624968906692,0.5100707954372009,0.0301818480500531,1.0,0.7394578333541386,0.3591401594774004,0.2077925579411064,0.8453299326640086,0.0048868076169572,0.4367786675020305,0.0417844507102961,0.0572634389105794,0.9952013425714732,0.0213732616280705,0.0508620430472247,0.0661369661432305,0.011975337097903,0.0089383658939917,0.1745121584968655,0.4852855713560889,0.2816988655530107,CCN(CC)C(=S)N=NCc1ccc([N+](=O)[O-])o1,2,2.556807276,749.9999994894142
5803,0.5740465293332966,0.7373834351677349,0.0085908272135236,0.2887082949411202,0.4916912140711361,0.023439002723562,0.0660274923022871,0.0384094917886996,0.3548172840077844,0.3269214800883668,0.0185727532186544,1.0,0.5742647909357326,0.3570375594563361,0.2054963180499332,0.9489569387397256,0.0,0.5054941688578116,0.0077944002442484,0.1081397432673269,0.8534713455038447,0.0230804575396381,0.0266959556307336,0.2157666542023435,0.0391923478606474,0.0229618407032249,0.2040017872908829,0.4881904932829812,0.0599576381650573,Clc1ccc(C(OCCN2CCCOC2)c2ccccc2)cc1,2,2.669674312,710.0000003466108
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5807,0.5747439908910723,0.7434916367166149,0.0098655951226271,0.1113346091962041,0.4389283472191695,0.0,0.1359566184109403,0.0112084112549104,0.6253233376627957,0.3579613186414526,0.0627825390887666,1.0,0.5946710688228142,0.3574128357283444,0.2207519476052694,0.8441810946339167,0.0,0.5608687040765704,0.0281819651227528,0.0264315859727644,0.7167130682677028,0.0420830811816504,0.0274143385343874,0.1266754153208959,0.0336417009830163,0.0637184549414278,0.1745235511203443,0.5354162196648424,0.1516322290868176,c1ccc2sc(SNC3CCCCC3)nc2c1,3,1.698016789,5299.999998142447
5808,0.5911799537573723,0.7090859856066374,0.0233456719254141,0.3328345435666077,0.3339282414597817,0.0235816948864559,0.003949402539902,0.031579472231541,0.3418021331991855,0.4238671485105345,0.0103079165089854,1.0,0.6791147582802316,0.3637278622749511,0.1479301333439163,0.9812970260918016,0.0059250464290919,0.4118341964395683,0.021181372460983,0.0308318529378149,0.858630966511753,0.0,0.0306153346981731,0.0182557251738753,,0.0,0.0349031342732093,0.4858754932967269,0.2422913281963647,CCOC(=O)CN(C)N=O,2,1.5627269419999998,3999.999999408636
5809,0.574842389510531,0.7443823512693818,0.0235832063184148,0.2692936628110643,0.5336351655644545,0.0126340903972739,0.0660276118736876,0.0477877542230308,0.3490204939286659,0.4076650488452432,0.0377045891671313,1.0,0.6019998654583683,0.3565327870661847,0.2112455389677394,0.9466694286415256,0.0060587090966886,0.476259465074673,0.0213968858317917,0.23848530572839,0.8556621596299089,0.0463688863446603,0.0393718783355757,0.3266563885784942,0.0910444921125255,0.0266992076165813,0.20400178965087,0.4880112655409374,0.1406189465798176,CCC(C(O)c1ccc2[nH]c(=O)ccc2c1)N1CCN(c2cccc(Cl)c2)CC1,2,2.91585658,500.0000004546812
5810,0.581848211637779,0.7462096517336585,0.0392604762564579,0.2974529030948615,0.3873855475169429,0.0243615874488421,0.0660258240971861,0.015054607720678,0.3468508862472582,0.5018863268024937,9.134120781371808e-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-])c1,0,3.6096819,49.999999947724504
5811,0.5877933966872717,0.7298695034302677,0.0281438666640273,0.3553195533234983,0.385658301451532,0.0237243870493498,0.0094310681967664,0.0170437639821379,0.3472813124185462,0.397318225009945,0.0103079165089854,1.0,0.6876710365231548,0.3585478407982966,0.2203948455505126,0.9566312610593078,0.0058633814946676,0.544405615116236,0.0255347425513191,0.0573993536864196,0.855819822733145,0.0051802694592421,0.0311526418682568,0.0486397850170703,0.0190096627068851,0.0054076901935295,0.0348148696913002,0.4879707750856981,0.2847790079349271,CC(=O)NNC(=O)c1ccccn1,2,2.425272044,673.0000003645292
5812,0.574057053440381,0.7569777018918937,0.0116946099487321,0.2921873664270521,0.4451727101245464,0.0235816948864559,0.0660245594257838,0.0249525528213917,0.3490106606669005,0.3657266928818725,0.0499645747147606,1.0,0.5914944337606658,0.3569950175719302,0.176014731745627,0.9488614028019664,0.0,0.5110484796696628,0.0106104416228156,0.0,0.8556640170608818,0.0154168328399009,0.0252979571073651,0.1152718808590761,0.0556857392195269,0.0052359735152472,0.2040017844112483,0.4880101262806945,0.0765665700026013,Cc1cccc(C)c1N(COC(C)C)C(=O)CCl,2,2.441992256,974.9999999236217
5813,0.4411029001161408,0.9387332643471292,0.0109622122369801,0.0212420968252733,0.4345558972343246,0.0335766908642588,0.1429066423319182,0.020098969839341,0.3513574679180362,0.4285213733219404,0.0674293429467406,0.8823599558761882,0.5948580984133808,0.358391483167836,0.1481884673386778,0.8269885996884417,0.006668792743928,0.5319836247209664,0.0249959591242973,0.0622072743309023,0.854108789701574,0.0109890109890109,0.0318626962829272,0.0730229006955013,0.0048356959214902,0.0128254634190825,0.174834662289617,0.4882527216539508,0.0,COP(=S)(OC)OC(C)(C)C1CC=C(C)CC1,1,3.0466574580000003,249.99999994830074
5814,0.6089625843890849,0.7643908953602576,0.0465211108691779,0.1191829605038883,0.5574956854897407,0.0,0.1356643475407524,0.0470302552370271,0.3490665475851623,0.4347797216232501,0.0463401253038865,1.0,0.6505956010183945,0.356530255430074,0.248247725288443,0.8490495302180275,0.0,0.5010371190629235,0.0512957741419873,0.0767670325442437,0.8556897978574989,0.0693912932136531,0.0670398661807646,0.3379826228215282,0.1566775071948538,0.0290645736232036,0.1745026155165387,0.4880195618646181,0.3123403685737789,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(SC)[nH]n12,1,3.18426639,300.00000011394354
5815,0.5815752419928588,0.7459033333859233,0.020732793602407,0.2954248707762167,0.3872254408185155,0.0239002950862021,0.0106907448957856,0.0112098852127112,0.3473242386110553,0.4648414581211369,0.0295314241124171,1.0,0.6283819013031304,0.3574388145625249,0.1982606010397651,0.9509899108903636,0.0048868076169572,0.3900802685721795,0.0188107253820872,0.0265388823119662,0.9952009623424632,0.0094099417609976,0.0246371862468908,0.064841172515822,0.0239506741958061,0.0060459814369954,0.0349594873329821,0.485287458301923,0.0971063789424316,CC(C)Oc1ccccc1[N+](=O)[O-],2,1.860196613,2500.0000012379955
5816,0.5734057380269781,0.7395709601826668,0.0286110176369286,0.3387820575911019,0.3209050782801613,0.0126340903972739,0.010704501246857,0.0052246875684245,0.3543451502614697,0.3608829862663077,9.134120781371808e-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)c1,1,2.713710994,240.00000026858268
5817,0.595857755403167,0.9378581874494496,0.021120766444308,0.0157236958672032,0.4229699580189138,0.0223844605761725,0.1437061656846572,0.0243238970784138,0.3490367868676128,0.4172907585192638,0.0087630526522408,0.8913965409697442,0.9080473784338368,0.3592208914781001,0.2694593359057799,0.8235012160522989,0.0056513233957859,0.4976581939467365,0.043300228084984,0.0887461566428685,0.8557072344777574,0.0161929921688284,0.0577262957322351,0.0456037057445697,0.0048356959214902,0.0036275888621972,0.2040017912720486,0.4879999735828592,0.1643673422211387,COP(=S)(OC)SCn1nc(Cl)ccc1=O,0,4.779205306000001,4.999999997874294
5818,0.5760728137330935,0.936153938330808,0.0200676973020051,0.1187234398666736,0.3959260500626995,0.0238309007783555,0.1356640920011008,0.0312597208843971,0.3489872861723024,0.481761991841182,0.0307410671113289,1.0,0.6382518994382312,0.3600245464673298,0.1423821211008811,0.8490510480880021,0.006048062309157,0.5407461852479941,0.0272947684129235,0.0796884579322641,0.8568393518375339,0.0,0.0311837741407856,0.0129087470659252,0.0048356959214902,0.0,0.1745026052851928,0.4876759025976169,0.1711295763377834,CNC(=O)O/N=C(\CSC)C(C)(C)C,0,4.409678575,8.500000008657661
5819,0.996523866252853,0.9361529558005788,0.030578594192284,0.2754044597925986,0.500671892948102,0.0688028427721029,0.0109825453240625,0.0328629421668371,0.3472767703255023,0.4672280167372961,0.009205005846731,1.0,0.7666025894734132,0.3572495257160475,0.283811145142238,0.9501034110302436,0.024135649006374,0.4140843655330312,0.0277437546021084,0.0271096853185327,0.9966187235969084,0.0511720060777569,0.056333302913887,0.1822487331793951,0.0707766221510598,0.0212463502905193,0.0608763540191663,0.4131881733095891,0.168232774205778,O=C(O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.5279609730000003,999.9999988875775
5820,0.5749614771648732,0.7121384464872398,0.011651061976682,0.2981374635307427,0.3393856085403106,0.0118621935246749,0.0660271872891689,0.0062086952830543,0.3413746954655735,0.3669826359351775,9.134120781371808e-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)cc1,2,1.911681109,1882.0000006980742
5821,0.5741991043281367,0.937428351251629,0.0589045705576119,0.0312674681575396,0.5425967377884775,0.0955501582637721,0.1357616501345383,0.0990967573242655,0.3488187519522779,0.5318096047465094,0.118761828891284,0.7743793447119502,0.7039559772968025,0.3607751065844515,0.162322372960003,0.8490447720288999,0.0487294906294725,0.5177171745838753,0.0660548481528707,0.0286317194552897,0.8557013640003829,0.0428038195778991,0.0807831235047818,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.2040017942547025,0.4879603276097957,0.0838280457033209,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)C1,2,2.440340108,1832.0000014691639
5822,0.4429331138294705,0.773011793380851,0.0171697777073972,0.2259499003699296,0.4171945029480592,0.0354438884111308,0.2092920269083817,0.012131138249959,0.3489243087103783,0.4554694734362826,9.134120781371808e-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)c21,3,1.666238032,10000.000011048542
5823,0.5743393820178901,0.7400871676012876,0.0316316633345869,0.2753903465166145,0.5219086550225273,0.0471633897729119,0.0109920303224291,0.0515573163077559,0.3488706462942153,0.4664493048793748,0.0686389859456524,1.0,0.5693708512419757,0.3571852958578617,0.144854835417777,0.9498263581548132,0.0120961246183141,0.4291803537865988,0.0286991972126937,0.0783935862540279,0.8568416384820451,0.0144410045370474,0.0450123272006629,0.1760852612102211,0.0597766806749645,0.0052359735152472,0.0348580229015813,0.487862765083728,0.1347856813719171,CCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1,2,2.050907594,3500.0000002366883
5824,0.9956569367611976,0.935207910736238,0.0440784655278212,0.2600885190661686,0.5836022468523728,0.0702065359934573,0.0114177156036057,0.0554415107404621,0.3471717809804696,0.4366131332922144,0.0593473827683866,1.0,0.6284960209662432,0.3571033374883243,0.2003034487407677,0.9493786944096984,0.0396338881639149,0.4093774892996035,0.0399920978430703,0.2341690192166998,0.9953551667891106,0.0341157668555305,0.0622079308560989,0.2439695004324771,0.2532433606054061,0.016273039180724,0.0608288120937992,0.4132593238708643,0.0983474946872573,COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1F,0,4.247206128,30.53999997527661
5825,0.5747363651337951,0.763463961702683,0.0154041053860923,0.3009683858012066,0.4185243215035367,0.0,0.0116968129222236,0.0051008047451051,0.3548394145685444,0.3514972762386345,0.0379892600421372,1.0,0.5035340927652615,0.3565591222985089,0.2092130327803791,0.9468754104183612,0.0,0.5180036635388652,0.013976042096945,0.0733539077781199,0.7167733467532734,0.0340867829490341,0.0129057113552143,0.1879914982175089,0.088255949006193,0.0226912654040957,0.0175692893858798,0.53541738723253,0.1619507014861585,Nc1c2c(nc3ccccc13)CCCC2,1,3.4521567760000003,70.00000002430171
5826,0.4421275666635893,0.9376377434324744,0.0184207921772006,0.0296343802551159,0.3160124339756102,0.0345934632591891,0.1357930824323703,0.0238610403284043,0.3505079005601644,0.4271048678358639,0.0103079165089854,0.8479388720265404,0.7124313799040475,0.3637467159055839,0.1648856738838923,0.8681977576405598,0.0075394442534882,0.5432746036855538,0.0202367055189382,0.0257235867297421,0.8541587985428427,0.0,0.0304124688903498,,,0.0,0.2040017827093242,0.4881275647780287,0.0,CCOP(=O)(O)CCCl,2,2.139999917,1249.9999992833743
5827,0.5766534491333062,0.7614879429744104,0.0120469526316831,0.3344440011684972,0.3775181796103346,0.0109284999221816,0.0107195067635627,0.0118037743045657,0.3526325319015144,0.4133514572441615,9.134120781371808e-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,2,2.210029429,1000.000000346501
5828,0.573652565168367,0.9410165218006128,0.0395415586215087,0.0319091330453573,0.5227139735125876,0.0559850266559185,0.1359211288544192,0.0418403875684663,0.3457203947377778,0.429251193475489,0.0461379430205661,1.0,0.6301568793455267,0.357232684150184,0.183235878981325,0.8463193095625016,0.0099489743934044,0.3771905418494224,0.0388857958729189,0.0550633054280542,0.8551528237437632,0.0218107134887634,0.0502352365982237,0.1995263090345629,0.0498418839463487,0.0112819549522427,0.174550973416972,0.4879508495500552,0.0824749406614105,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,2,2.798299967,649.9999993905745
5829,0.5758682480465149,0.936603328266712,0.0164136265563451,0.2577802276902128,0.6050066980457207,0.0229536873580589,0.009313144730602,0.0500533961543534,0.3491046865820044,0.3836055142702863,0.2858099236504218,1.0,0.4411759448482329,0.359137197493874,0.1098684322604002,0.9592939952163996,0.0,0.5439773670161354,0.0148919739228821,0.0561790697707233,0.8556433192702878,0.0261477517557235,0.0268835321798653,0.114289829298488,0.0029014175528941,0.0293744677642446,0.034805215406098,0.488020500769323,0.0879770548013257,CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCC/C=C\CCCCCCCC,3,1.4106861169999998,24435.99999992669
5830,0.441596640870382,0.7073261195602832,0.0135157069617371,0.2967987755501908,0.3928585819408041,0.0237243870493498,0.0660651433723832,0.0106615570069781,0.3468281023823065,0.3391643625506587,0.0758871788764607,1.0,0.5973503266020802,0.3610714730604297,0.1769079953435454,0.9686786435860064,0.0,0.5477434410717783,0.0122627107990158,0.0561790697707233,0.8558098414138028,0.0,0.0224733965328098,0.0548673529723999,0.0016118986404967,0.0,0.2040105739599009,0.4879715165199898,0.0,O=C(Cl)CCCCCCCCC(=O)Cl,1,2.776595866,399.99999972478207
5831,0.9965233127748474,0.9596873302406408,0.0297986896019319,0.0307643945138999,0.4541548896386931,0.0652757735836234,0.1359124066194809,0.0201117689797402,0.346505265755682,0.5773240090591719,0.0286525116536056,1.0,0.8368295498199465,0.3571855651399613,0.236088466015821,0.8464762161974363,0.0212798453851576,0.550451896252903,0.0300461557802481,0.0551706017672559,0.9966163876616836,0.0144410045370474,0.0541380509581896,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.174549959363948,0.4131882968827983,0.1308600865499818,CC(=O)Nc1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1,2,2.060067972,2579.999997172134
5832,0.5764434237440683,0.937865551464266,0.0224509590451117,0.0212421669786047,0.4720472039035943,0.0335766908642588,0.142906680653912,0.0367286230399885,0.3515781313462016,0.4703675934451065,0.0511742177136724,0.8717657339635225,0.6882558818973308,0.359677642541538,0.1633773800389801,0.8269888065884224,0.006668792743928,0.4672904924292951,0.0354196224924121,0.1603640003819603,0.8541243728207968,0.01366484520812,0.0537052765701367,0.0584384835037242,0.0217606316467063,0.0031415841091483,0.1748346648804445,0.4882693268817005,0.1852905209594116,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,1,3.302849692,165.9999998639556
5833,0.4394274909606375,0.7098695985555943,0.008008867950672,0.3627519294553492,0.273497521298272,0.0126340903972739,0.0106750763960999,0.0052246875684245,0.3548210810227134,0.3301962016975152,9.134120781371808e-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,Oc1ccccc1,3,1.098588354,7500.000001148553
5834,0.5742541117763984,0.7478364110557568,0.0197351491518042,0.2794066099428494,0.5390509836766475,0.0354438884111308,0.0114494800782741,0.0545464192244972,0.3488978871342428,0.4062060210127943,0.0665955756991949,1.0,0.5478642040230444,0.356972316687598,0.1914641836653705,0.9487004428166416,0.0,0.4442586503779435,0.0179055692246906,0.1652972126233644,0.8566717066331244,0.0391920857018452,0.0332807227441388,0.3416423864815974,0.0943224936088474,0.0340819065968164,0.0348440351800859,0.4879127366732592,0.0915125963471591,CC(C)N1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1,2,2.007028335,4000.0000042981083
5835,0.5768184914231924,0.7327170499497055,0.0220154793246105,0.3109216524582445,0.5177489154619306,0.0353060724633718,0.0111802687502429,0.037080310667948,0.3491074705268563,0.4300240429717457,0.0496900265284907,1.0,0.5562293211423035,0.3572272515904519,0.1830238114136044,0.9500170176987448,0.0,0.2513310342919609,0.0199744975844542,0.159560885763322,0.9951933349773536,0.0178692863645086,0.0326463871701209,0.2245767905326096,0.0333175883369941,0.012091962873991,0.0348416182786699,0.4876848163250011,0.099244893694478,CCCCOC(=O)c1ccc(/[N+]([O-])=C/c2ccc(N(CC)CC)cc2)cc1,2,2.186,2401.1007575835724
5836,0.4423358937388497,0.7356737701129057,0.0171697777073972,0.2714066358798039,0.4225731172584587,0.0354438884111308,0.0660254058556814,0.0173786703201851,0.3472579810572545,0.4382025203570656,0.0374657840573606,1.0,0.6046974941728638,0.3572420771676325,0.2242870876451603,0.950018093841508,0.0230613410907062,0.419021512692762,0.0155780248199565,0.0,0.8566086555534198,0.0051802694592421,0.0236922334543782,0.0843639170703762,0.0654095241471157,0.0069812980203296,0.2040017841290023,0.4879132005248422,0.0,CC(=O)C(Cl)C(=O)OC(C)c1ccccc1,2,2.436968157,880.0000004476785
5837,0.5746742396009716,0.9351936856217866,0.008008867950672,0.2595507888897764,0.2946231170265868,0.0237255842306579,0.0039480990534387,0.0439160795757644,0.3524214982876648,0.3706000775181609,0.0103079165089854,1.0,0.4956979419024512,0.3636739824158679,0.0733530686959281,0.9817301818080014,0.0,0.520888350929827,0.0072663924857671,0.0,0.7110139050904342,0.0,0.0127007410070422,,,0.0,0.0347353018539964,0.4883122517182034,0.1664754424838222,CC[N+](C)(C)CCO,3,1.231884242,6929.999998937745
5838,0.5761071670015656,0.9389945125110616,0.0319364991389378,0.029993155166494,0.4852714636423983,0.0575097750020518,0.1357824877657196,0.0527063764447742,0.3490406867814917,0.4931032148311242,0.0600894783609775,0.8391747062934254,0.7278738247090712,0.3622057894699828,0.1598202035794872,0.8490252080575426,0.0137371151221802,0.5428974212101391,0.0506743772561555,0.0572634389105794,0.8569211983169907,0.0,0.0720561896174585,0.0129087470659252,0.009937452469845,0.0,0.1745115627782338,0.4876530059896358,0.169237434745218,CCOP(=O)(OCC)N(SN(C)C(=O)ON=C(C)SC)C(C)C,1,3.5882313580000003,99.99999991012879
5839,0.5736063827590769,0.7078499284116955,0.0195292860112037,0.3218075474716254,0.2920513742951754,0.0244962839219488,0.0082335523665021,0.0244909616704864,0.3417163412391122,0.3539805315038241,9.134120781371808e-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,2,1.517128005,3499.9999973026715
5840,0.4428053437799868,0.9401196540302944,0.0208238484530572,0.0157228017286954,0.4195828814244763,0.0432109831467479,0.143706681496934,0.0393760176916143,0.3467422896436983,0.3762183114739536,0.0307410671113289,0.8934106784522237,0.690956410627017,0.3637467136965387,0.1718346807569761,0.8235001560168155,0.015415639133774,0.5115451848260311,0.0460408397837682,0.0503346741482759,0.8550791868961739,0.0,0.0512289197425728,,,0.0,0.1749166630485489,0.4879582377774356,0.0,CCOP(=S)(OCC)SCCS(=O)(=O)CC,0,4.611243088999999,7.4999999965647515
5841,0.442967540141584,0.7355403636935636,0.0479542350402818,0.2906141008368599,0.3679813302316396,0.0852083531276275,0.0052053218215223,0.0465009625679058,0.3468282581241876,0.4924139432461075,0.0090982735100735,1.0,0.6124026432984053,0.3624849705229991,0.2235677434717042,0.9747909665834226,0.0303917442366494,0.5366541179761192,0.0435085576767658,0.0,0.8560617480843287,0.0,0.0403242820573428,0.0250683619342309,0.0406773778846502,0.0,0.0348792474351571,0.4878636461157039,0.0,O=C(O)COC(C(=O)O)C(=O)O,2,1.694351665,3599.999997012593
5842,0.3468833644807285,0.9349730653383276,0.0,0.2234354165926223,0.4571179892647585,0.0,0.6409257722065143,0.014250348256055,0.3524241178680942,0.3004800262956554,0.1472488611566996,1.0,0.5026163879999537,0.3609273784377727,0.1473534325126133,0.491685222930008,0.0037644165305748,0.7251405145643053,0.0,0.0448082978526312,0.5706560185089098,0.0,0.0223859999942101,,,0.0,0.2040281902402974,0.7917022864521988,0.0,[SiH3]CCCCCCCCCCCCCCCC(Cl)(Cl)Cl,1,3.25513375,199.99999999095186
5843,0.5747172245283727,0.7443187103916021,0.0062511134424671,0.3339081661115145,0.4183153245740636,0.0,0.0117715201949677,0.0051008047451051,0.6192039156621766,0.3429976467640796,9.134120781371808e-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)cc1,3,1.507966005,5999.999998362358
5844,0.4416875150296275,0.7524882900356326,0.0199687246382549,0.3228910726512773,0.3403972358000342,0.0235625903194555,0.0095570788469601,0.0052246875684245,0.3490291966277086,0.4513498136893197,0.0197823962175663,1.0,0.5769962434650833,0.358459042207405,0.2063790777045798,0.9553789633539452,0.0,0.3710277998383069,0.0181174907059858,0.0546284171973279,0.8557321292817286,0.0161929921688284,0.0182759934203474,0.0591963696329168,0.0345428495674741,0.0037023923787444,0.0348192322559596,0.487968245675528,0.0,CCc1occc(=O)c1O,2,2.085858075,1149.999999340236
5845,0.9956556552572196,0.7130356267572042,0.0115204180605316,0.2289972102124136,0.3717943699004465,0.0227245460207992,0.2091795022246926,0.0127812991995425,0.3490298072545787,0.4029613540672572,9.134120781371808e-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)cc1,0,3.903187318,28.999999996741675
5846,0.5732457587516537,0.9361275896158956,0.0250677962746689,0.243099875874697,0.317210173027602,0.0244962839219488,0.1355731074483469,0.0221652694782792,0.3472626444090721,0.41682220495101,0.0364443961853925,1.0,0.6775642232992325,0.3609224783996643,0.1472090146043337,0.8507293330804687,0.0166339166881091,0.5844132752075749,0.036680375711643,0.0207670701090875,0.8556552893709767,0.0,0.0223385467750767,,0.0145070877644708,0.0,0.1744982636747214,0.4879529729046107,0.1184375208932223,CC(C)(S)[C@@H](N)C(=O)O,3,1.383527319,6170.000003162444
5847,0.574229622331089,0.7545916755521802,0.0104119242265286,0.0574090651680461,0.4774154016816304,0.0112639860736859,0.1359787951975314,0.0304828962969297,0.3529481961467107,0.3909353382896826,0.0242656651129323,1.0,0.591145118037869,0.356702237309133,0.227268448884832,0.8438971497345734,0.0110929921398446,0.2686920101627085,0.019590165406512,0.1262008656507065,0.9948842193906916,0.0330603142255865,0.0265293247620191,0.2374882607461454,0.0847490548143754,0.0469568423109284,0.1745259419736174,0.4883557799703855,0.0593286564535386,CN(C)CCC=C1c2ccccc2C[S+]([O-])c2sccc21,1,2.997924321,318.9999997292959
5848,0.5758693546349856,0.9402149357952772,0.010206061085928,0.2441084222325311,0.4514562988849729,0.0,0.0100437072858644,0.0101390340728975,0.3538331350287263,0.3273732761066782,0.0788555612468242,1.0,0.467973991859375,0.3586213670851885,0.1512258625968047,0.956972504025434,0.0,0.5268126689271015,0.0092598911657477,0.0529990867213691,0.7163356235198428,0.0976400975430246,0.0135584376742033,0.1042948137152223,0.0768312661215753,0.0776970544428993,0.0176730568746201,0.5352339510804193,0.1417846739812099,CC1C(C)(C)C2CCc3cncnc3C2C1(C)C,2,2.327371374,1150.0000009453393
5849,0.5740460915975849,0.9583072880160842,0.0381242700766048,0.2438735399556766,0.4908914408702453,0.0724315705674597,0.0093834622669809,0.070921450590642,0.3488852916990661,0.4354625728174408,0.0746674131888128,1.0,0.5975034892114971,0.3587172100256439,0.171836114494939,0.9572206096519508,0.0288431658217679,0.4147636206706865,0.0345898960147985,0.0572634389105794,0.8568566439068886,0.0522299782642301,0.043965435237833,0.1283964243756739,0.0825194830327841,0.0490521307512847,0.0348639346439546,0.4878635054719881,0.0611329901165941,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23,1,3.693,65.97288773061638
5850,0.4394282453793374,0.9365417109556884,0.008008867950672,0.2651333218715508,0.424627744337426,0.0126340903972739,0.1355732708971365,0.0052246875684245,0.3524264101557346,0.3450351665393797,0.0845950809161653,1.0,0.4923413692815884,0.3568698972061387,0.1545998220410139,0.8506928119370204,0.0,0.5973340165127017,0.0212029237980639,0.0457552998476584,0.7122306433105919,0.0146520146520146,0.0116967875468965,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1744982666968773,0.4883121862775945,0.0,CC(C)(C)c1cc(S)c(O)c(C(C)(C)C)c1,2,1.877611882,3159.9999968603115
5851,0.5741333836721101,0.93637939849432,0.0379817494408044,0.1159546253645258,0.5131451017264645,0.0599401723330797,0.1356454930532771,0.0572802464462035,0.3471997420696888,0.4288702898536373,0.0532892726845338,1.0,0.7688597111393486,0.3574575817509467,0.2620707803718359,0.849347737276403,0.0396917525725229,0.3913816570310625,0.043548068461414,0.0473059524210538,0.856046572353249,0.1464903903387318,0.0625179316490402,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.2040106157581213,0.4878991652949968,0.1025717652650599,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O,2,2.2245703530000003,2499.999999072998
5852,0.4397617050237381,0.9378580842332976,0.00365407074566,0.0107696025860428,0.3533619471592325,0.0111922302880862,0.1444336770343584,0.0183723208576973,0.3516160989151147,0.3274836869661273,0.0307410671113289,0.9289810827980516,0.6496222561234386,0.3637467159841535,0.1759175636650039,0.820383209288467,0.0046338540476437,0.5310358149894081,0.0365402920206174,0.0,0.8531455453407479,0.0,0.0323803803864176,,,0.0,0.1749967292039738,0.4882764609159254,0.0,CCOP(=S)(SCC)SCC,2,1.818339026,3499.999996031668
5853,0.1115391822567675,0.5127524528485696,0.0,0.1171835200069046,0.2433605308500427,0.0,0.135688551185607,0.0233244700167298,0.6429846483398787,0.2165698827660607,9.134120781371808e-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,C1CSCCS1,2,1.637890106,2767.9999969906085
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5868,0.4423078229068793,0.7399447201555323,0.0140659949721886,0.2859507877772139,0.4330466798409256,0.0353011962482369,0.0660691354252719,0.019454453114988,0.3490931640882608,0.456086084007017,0.0205244918101572,1.0,0.634839410360386,0.3574575641097874,0.2264310147502743,0.9507420131251472,0.0059250464290919,0.3953795152883035,0.0127619834413893,0.0219728006738215,0.8565424076042641,0.0161929921688284,0.0307735145643513,0.1161733279711663,0.0391354703986418,0.0052359735152472,0.2040105760813482,0.4879380421579975,0.0,CC(C)COC(=O)COc1ccc(Cl)cc1Cl,1,2.965588927,300.000000123441
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5873,0.9958085691331762,0.7499045687537882,0.0341574457134939,0.3280567009749253,0.4009309920440618,0.0460862924410908,0.0107077813299322,0.0100163783928855,0.3468509313177105,0.5147639346724838,9.134120781371808e-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,1,3.610847465,50.000000047424905
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5875,0.6095290880366184,0.7310959849558121,0.0431204101427185,0.3594157162767971,0.3442184253267626,0.0,0.0038350208613306,0.0417598320867049,0.6276019049183386,0.4092341085561671,9.134120781371808e-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]1,2,1.700684219,2751.0000005272354
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5889,0.4421201448742768,0.7665866781074787,0.0279775925889269,0.2794646401493625,0.4928426571440915,0.0361966807167295,0.0118919155399037,0.0103867997195363,0.3472644292285429,0.4456646018508823,0.0182982050323845,1.0,0.5337660537786022,0.3565660238828948,0.2485017736450386,0.9464554854695184,0.0117762476968292,0.4077980754434798,0.025383883191753,0.0539789362881981,0.8559142920421953,0.030507662849181,0.0243947617242722,0.282244817534848,0.1736693867564402,0.0158040737413835,0.0348371977764438,0.4879362317281328,0.0,C=C(O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O,0,4.472,10.399680774071491
5890,0.4428199881107906,0.9378774476777862,0.0177200657178487,0.0307396100563897,0.5339713450176966,0.0448711045117825,0.1357306279478507,6.257541731269304e-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-c1ccccc1,3,1.604599435,10000.999996757355
5891,0.5769769690085884,0.9368641267635108,0.0107009244046794,0.2591279956508329,0.5055472988714828,0.0,0.0126039329772829,0.0248638098914518,0.3253981407318812,0.3379571270956503,0.0678968903530615,1.0,0.4585938044289531,0.3558345549947044,0.1723432234881557,0.9431449713973464,0.0053748415262029,0.5034950273019854,0.0097088773549325,0.0,0.7231023185106457,0.0208601163312768,0.012835148042927,0.2232058529534311,0.0349164124699611,0.0112819549522427,0.0177829689347413,0.5348755781083235,0.0966391315605034,CCN(CC)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12,1,2.922345219,400.00000005120404
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5900,0.5753517083109452,0.7399379373256616,0.022213424652111,0.3137434871633147,0.3990754880478913,0.0126340903972739,0.0114147941005471,0.0179279102692446,0.3473204813241591,0.3812328545595354,0.029998971518738,1.0,0.560532234190794,0.3568347759596224,0.1645405587745056,0.9480333778444496,0.0059770329401089,0.5747856828833566,0.0201540920601282,0.0286317194552897,0.7122443198356212,0.0161929921688284,0.0177153678826865,0.1161222315675354,0.0290743092878209,0.0052359735152472,0.03473554554497,0.4883116929071988,0.1625704834751882,Cc1ccc(C)c(CCNC(=N)O)c1,2,1.92216562,2299.9999985064774
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5952,0.5959665372566529,0.9378649976217937,0.0231200142520635,0.0212423728582129,0.4450483842147531,0.0335766908642588,0.1429066391354065,0.0283453467400782,0.3515740013931037,0.4725296581933461,0.0498729030598057,0.8700238697864972,0.8016212049638208,0.3621989168179661,0.1922795686732506,0.8269888300937948,0.006668792743928,0.4859782163787823,0.0360266518201899,0.0780837132961716,0.8541289133804734,0.0270780175251474,0.0595055363155199,0.0140367181995457,0.0190096627068851,0.0103154003895407,0.2040017897822247,0.4882695360709741,0.2158866817339407,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,0,3.911118852,38.50000003051145
5953,0.346282158521906,0.9679513159794652,0.0,0.2259114073849374,0.4537522267647093,0.0,0.0664226093578802,0.0251687893431338,0.3539983278113136,0.3713627668878441,0.0462133096922932,1.0,0.6057949871804894,0.3588746124010761,0.4204483821467312,0.9572384449395448,0.0193145112014278,0.6643257524013061,0.0,0.0258894014028364,0.6058730605105216,0.2162140850367621,0.0468434981161876,0.0406282829902864,0.1050731897211619,0.1763949044792529,0.204064502467562,0.7881886728276135,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,1,3.160766442,283.000000149619
5954,0.6057359249106555,0.7120958457108294,0.01454898157129,0.2981369004432793,0.3561902767146697,0.0,0.0660271924193021,0.0071869615932461,0.3525450939522671,0.3225789670268319,9.134120781371808e-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)cc1,1,2.712796698,328.59999969895046
5955,0.4422927496483633,0.9389795444501314,0.0307844573328846,0.2375493116452559,0.5298132447798549,0.0497644647164967,0.0098389632388498,0.0339240099021955,0.3472674794093969,0.3937227039340166,0.1434997288016574,1.0,0.4758212299714663,0.3588588418262632,0.1341610678718668,0.9579167617051264,0.0059250464290919,0.580299604894569,0.0279305328568093,0.0280895348853616,0.8556550322994942,0.0880590723299978,0.0230620058755264,0.3304128646578586,0.1416426457680099,0.0814015047981021,0.0348419919659722,0.4879320320823239,0.0,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,2,2.457207604,1369.9999985034842
5956,0.5956296380017425,0.71072641717944,0.0113541439854312,0.3086039124844437,0.3199667788572504,0.0,0.0082344765915718,0.0103709377474063,0.3527100143131459,0.3118641067566741,0.038731355634728,1.0,0.511553798562162,0.3596739235122587,0.1399898518022972,0.9621743831918398,0.0,0.566721531971423,0.0103015391246565,0.0520192371545402,0.7152002235865005,0.0063445084526332,0.0132089853894734,0.0392661070671372,,0.005735721609601,0.0187706779491922,0.5276571398629554,0.276260691987005,CCCCc1ccn[nH]1,2,2.387358354,508.99999949621093
5957,0.4422699060385893,0.706956489905376,0.0104119242265286,0.3424787825686634,0.238286411496581,0.0235816948864559,0.0040904144085598,0.0127756549743119,0.3473440797742158,0.3913134629849759,0.0205244918101572,1.0,0.5372881108321136,0.3635537446004299,0.1227423945211071,0.9801105083546684,0.0,0.409513162557983,0.0094466694204486,0.0302896683678868,0.8565166214654684,0.0,0.0117634077264103,0.0064543735329626,,0.0,0.034839257881752,0.4879544367165253,0.0,CCOC(C)=O,3,1.195269169,5620.000002751215
5958,0.9965232421633374,0.9361520624682074,0.0207723826679071,0.2758472540572299,0.4386019014890374,0.032587057488373,0.0660855454465029,0.0101390340728975,0.3253570659292004,0.501141524149842,0.009205005846731,1.0,0.7931381270490568,0.3571415991966584,0.4114606422397767,0.9494890207359622,0.0119117249191058,0.5145501229472463,0.018846644277222,0.0,0.9966168933135976,0.0491675528597614,0.0480588344762567,0.070363632860542,0.1100425340609896,0.0135230294167005,0.2040106046851922,0.4131885690538781,0.2149472809057879,N#Cc1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl,2,1.850067378,3954.9999980075713
5959,0.5736618711375574,0.7284126308895249,0.0230725073734634,0.2856961078264572,0.4112370453048255,0.0126340903972739,0.0109557388235757,0.0179482904210992,0.3525715529682394,0.3166751977636585,0.047921164468303,1.0,0.5351656917788862,0.357223121759578,0.1410347646638621,0.9499686993207588,0.0060587090966886,0.6147599913715391,0.020933532084553,0.0799442388274233,0.711306778351708,0.0115556796277628,0.0182433846339114,0.1279193888634736,0.0274887336643547,0.0060459814369954,0.0347353510563937,0.4883121429330979,0.155158727731513,CCC(C)NCC(O)c1ccc(N)cc1,2,2.505786338,649.9999998732294
5960,0.4428510902179083,0.9401196540302944,0.0244779191987173,0.0212403917053859,0.4195828814244763,0.0544032134348342,0.1429070129744915,0.0402393421824361,0.3467422896436983,0.4286755848155167,0.0307410671113289,0.8743523033551671,0.6814397686664871,0.3637467136962825,0.1586806209109565,0.8269887960613523,0.0164331084819162,0.5121631134493755,0.0402686733356081,0.0251673370741379,0.8551386464981361,0.0,0.0512289197425728,,,0.0,0.1748350514208966,0.4879435676941799,0.0,CCOP(=S)(OCC)OCCS(=O)(=O)CC,1,3.50866885,90.00000009743235
5961,0.4394217567760936,0.7043870068211338,0.008008867950672,0.2783262509314335,0.3502365945512978,0.0126340903972739,0.0075361966680687,0.0119034857091006,0.3524240530704307,0.2327220359870882,0.0686389859456524,1.0,0.4149321522729426,0.3605505688509461,0.0863440821421613,0.9662014700898448,0.0,0.6964958144702926,0.0072663924857671,0.0289035036829259,0.7110139788943308,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353059481909,0.4883122720279729,0.0,CC(C)CCCC(C)CCO,3,1.4034902619999998,6250.99999508154
5962,0.4447376874238928,0.9585692768170788,0.0924048377838041,0.235145936059747,0.6791704947516396,0.2244412678866958,0.0103657842308475,0.1427547251680993,0.3415594681910173,0.4856355201335447,0.3007956033093509,1.0,0.5584085956325501,0.3584151997988617,0.1732108248129361,0.9557143283158132,0.1021017174254999,0.4136584976612033,0.0838382931341031,0.2188075892424567,0.8580605378423364,0.1632497283493499,0.121252887753931,0.0,0.3945589506014283,0.1089322897265054,0.0349839148839669,0.4878631934491365,0.0,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,0,4.379647737,39.01000000276826
5963,0.573602170263005,0.742773826525729,0.0127714325303351,0.3301994004280298,0.4490875682499521,0.0126340903972739,0.0124143511437812,0.0052246875684245,0.3548186301512158,0.346297032030317,9.134120781371808e-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)cc1,3,1.655592743,5199.999998764321
5964,0.5739598797413572,0.9422859051950296,0.0147983926839406,0.0312208812738336,0.4005889119309979,0.0208265225705754,0.1359127144914688,0.0261560715871186,0.3468909009917249,0.4099928591474857,0.0277482026646801,1.0,0.6323449993771432,0.357473367924069,0.1799533282608634,0.8463990450149222,0.0099489743934044,0.5359548167119982,0.0164364864136779,0.0572634389105794,0.8550237720481457,0.0044862449501523,0.025848657853696,0.046290622749712,,0.0069812980203296,0.1745499556817601,0.4879909059621591,0.0935089130534525,CCN(CC)S(=O)(=O)c1ccccc1,2,2.379604921,889.9999998616022
5965,0.4395832996926294,0.745914744819696,0.016017735901344,0.2501078079254992,0.4094717153752419,0.0252681807945478,0.009307593680968,0.0237443960008886,0.3524456716468793,0.2654956593765993,0.0379892600421372,1.0,0.4758212299714663,0.3599206075755454,0.1341610678718666,0.9631134528048164,0.0,0.6897853649686234,0.0145327849715342,0.0578070073658518,0.7111686202286688,0.104678982714694,0.0115948406774026,0.214809199799575,0.1240044678019906,0.1317900553038581,0.0347445319261362,0.4882608549023908,0.0,OCC1CC2CC1C1CCC(CO)C21,2,1.940715657,2249.9999995164367
5966,0.5752427589254714,0.9409887030983702,0.0744472376729547,0.0315967987049957,0.571715567789785,0.1034728620770516,0.135922439468903,0.0645938328631029,0.3454082528841207,0.4699800917401745,0.034340313267372,1.0,0.7392251875791765,0.357248739566032,0.2575711383387432,0.8462389456001383,0.050100383609434,0.5296954912446206,0.0796429661823601,0.1026260802255208,0.8563541496883903,0.1002774140669603,0.0872823766196189,0.2842805714968658,0.1882414338078528,0.0900709428362266,0.1745533169550897,0.4878443473077901,0.143284272710503,NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1,3,1.727143092,10001.000009574702
5967,0.4403243356813529,0.7385277526308299,0.0259387557156713,0.2600389561416605,0.3460690637904607,0.0487071835181099,0.0065291933459495,0.0484260292313369,0.3544285817500295,0.3574077907579794,0.0361190704168532,1.0,0.5788640637965758,0.3614121528510197,0.1576239384078101,0.9702369377942132,0.0121174181933772,0.5108977269288331,0.0235340600923115,0.0,0.8535415559812727,0.0502687606343538,0.0239581012406158,0.0466574788514509,0.0575264994862477,0.0355933568147774,0.0347756548951115,0.4881935203249802,0.0,OC(C1CO1)C(O)C1CO1,0,4.0186470110000005,13.999999994535413
5968,0.9969788999592264,0.9365235171155722,0.0142876937389892,0.2700866923276309,0.4636323157407183,0.0651741149767461,0.1358645088412033,0.0123550475592772,0.3489680611274933,0.4717548845285684,0.0183186704856483,1.0,0.791031483850259,0.3570760170100016,0.2586218049598898,0.8453301729905048,0.028950631127321,0.6319855836663909,0.0244895027028968,0.0308318529378149,0.9970754521157672,0.0102113322352919,0.058923290889741,0.0804629135512144,0.0299713482818298,0.0052359735152472,0.174512160428522,0.4130334295924552,0.1829887413077669,CNC(=S)NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1,1,2.884412241,413.9999999848073
5969,0.5743152061780934,0.9413912305320498,0.0551515271482016,0.0320819050188639,0.659516637403085,0.0759005186503037,0.1359587783194268,0.0461968298092003,0.3449565404411345,0.451843579425475,0.0849363519025102,1.0,0.6023304970188132,0.3565979803780172,0.224939003462944,0.8461020077961302,0.0200862138970232,0.1311202243951088,0.0560586196368599,0.2627281090775173,0.994897015458139,0.0632343986823585,0.0759786036867843,0.0,0.2520946067614967,0.0346558727784765,0.1745611089475256,0.4878236837962287,0.0688594101045762,CCOc1ccc(Nc2ccc([C+](c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1,3,2.2211830740000003,5000.000003263628
5970,0.5737013134540059,0.7395742917772545,0.0151744888061917,0.2969612580114206,0.372107089131539,0.0235816948864559,0.0660272205350381,0.0133465268276579,0.3490297804632448,0.4637485595106939,9.134120781371808e-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,2,2.457026365,647.9999998046426
5971,0.5742436604607175,0.7437879133466444,0.0295967853678813,0.3258080034406365,0.4989972166659849,0.0474487740986997,0.0111535456581906,0.0338549847824404,0.3488793400091233,0.3968460377986451,0.0398392042899491,1.0,0.6217239213011533,0.3570961716145979,0.24470683189142,0.9493212933485417,0.0,0.5324423861484923,0.0268529660027657,0.1019241810748517,0.856203539770262,0.0867462869654577,0.0381008443011961,0.2310201865629177,0.0971260796967724,0.0415015771522751,0.0348345032675593,0.4879701371509318,0.1147316845655826,CC1=CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O,2,2.071504566,2750.999999435469
5972,0.4422540895310483,0.706963054539253,0.0147667214315406,0.2979803643976444,0.4571758178609632,0.0244962839219488,0.0074239169097376,0.0112589689847476,0.3473329839778817,0.3933310422474761,0.1618995918462795,1.0,0.4316844393716414,0.3608992088810359,0.101762668238976,0.9679068096828496,0.0059250464290919,0.5803158413015197,0.013397747885275,0.0280895348853616,0.8556541348900535,0.0,0.0112374275954221,0.0303714376059328,,0.0,0.0348385870736231,0.4879529008200401,0.0,CCCCCCCCCCCCCCCCCC(=O)O,3,1.611448606,6960.000002235078
5973,0.4428865946889393,0.9585393502940436,0.0547120885211504,0.2374382576939146,0.5629152231541137,0.0970705466523025,0.0109145184564137,0.057821091226986,0.3471406620190351,0.4104394115686428,0.1048597143747431,1.0,0.543047543441255,0.3575186809686485,0.1805210497565167,0.9513114461428126,0.0465162688152582,0.4196165527688604,0.0496399130762737,0.0732679372434588,0.8567540014866366,0.098177909391012,0.0472692185404714,0.3062485766309603,0.1494760011007035,0.0719538929542194,0.0348781230891556,0.4878635962682653,0.0,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12,3,1.801220714,7500.000005893092
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6001,0.4401278178835714,0.9378677434188416,0.00730814149132,0.0145678504626334,0.4342503003497815,0.0229117316498673,0.1437326034707204,0.0191024493592527,0.3514521898623832,0.3442813383078861,0.03675513496694,0.9072742003909632,0.7133704173863588,0.3574604523370221,0.2264116139568556,0.8231186991017071,0.0054260711863822,0.375100026239628,0.0307681255724573,0.0214165510182173,0.8536542260080168,0.0103605389184842,0.038432751806514,0.0783895672468206,0.009937452469845,0.0060459814369954,0.2040017924251475,0.4881916349079348,0.0,COc1ccc(SP(=S)(CCl)OC(C)C)cc1,1,3.459068433,108.00000006197126
6002,0.5886691763461849,0.7472860504873194,0.0196916011797541,0.2876725693824407,0.4688468630567325,0.0237243870493498,0.0111034735578956,0.0181624975932873,0.3418387697324464,0.4046371478791227,9.134120781371808e-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=C1c1ccccc1,2,2.524993868,789.0000002269327
6003,0.4394236373663267,0.9352040190567432,0.008008867950672,0.2566781189879064,0.3403608046865115,0.0126340903972739,0.0084434629776029,0.0113950958760366,0.3540975349193201,0.2514668752998172,0.0681714385393314,1.0,0.4316844393716414,0.35966080840767,0.1017626682389759,0.9618353531813448,0.0,0.676600587270113,0.0072663924857671,0.0,0.7113017437756372,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0128254634190825,0.0347353324007993,0.4883122817345815,0.0,C[C@H]1C[C@@H](O)CC(C)(C)C1,2,1.772816608,2400.000002069235
6004,0.6024126352987114,0.7305102562367844,0.0333498287772917,0.2699116606783637,0.4457220924525334,0.0231092936466027,0.1358645046876685,0.0283928010024001,0.3472992456440459,0.5100761080783058,0.0286976568648714,1.0,0.756153344013331,0.359140159728556,0.231122337751673,0.8453299404397953,0.0048868076169572,0.4367788615118076,0.0417844507102961,0.0572634389105794,0.9952013545958848,0.0338795384133199,0.0511820660854932,0.0763943100938021,0.011975337097903,0.0211056688294331,0.1745121585004108,0.4852855716055754,0.2845693020099794,O=[N+]([O-])c1ccc(CN=NC(=S)N2CCCC2)o1,2,2.553556172,749.9999998074614
6005,0.5737788549127922,0.937315229134974,0.0390585720224074,0.2647259233349242,0.6083898029022601,0.0489925678438977,0.0120782623851986,0.0355617516423079,0.3488704716225141,0.3546565866233765,0.2304472365841182,1.0,0.4926739037478692,0.356721571657657,0.1406767167668431,0.9474392662093316,0.0,0.5488361446506165,0.0354375819399795,0.1134425086813027,0.8558208571402296,0.0264430454816756,0.0367858521626549,0.2757669357052198,0.0916677280292139,0.0090689721554932,0.0348198756887758,0.4879708781682818,0.0541643386764134,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,3,2.008164025,6250.999999750426
6006,0.5740456052110814,0.9381513363748198,0.0130010491102357,0.2403532525265342,0.519866065060756,0.0235816948864559,0.0096809815928639,0.0425424324740396,0.3491549968061642,0.3247221797152637,0.1327239344392099,1.0,0.4868360409666225,0.3588952875576662,0.1478132241825074,0.9580970532812322,0.0,0.5097934147108512,0.0117957651622636,0.0236892679203112,0.8556575097617891,0.1664730517331686,0.0199461090821245,0.3098950715692624,0.1270871457886929,0.1388516417896544,0.0348068495912386,0.4880104525414843,0.0531131930116284,C[C@]12CCC3C(CCC4C[C@@H]5O[C@@H]5C[C@@]43C)C1C[C@H](N1CCCC1)C2=O,2,2.252292211,1999.9999990328722
6007,0.5747414470796806,0.7544115209023075,0.0110136780221302,0.2289908485063489,0.4398625442069884,0.0,0.2091795385287098,0.0183327974308438,0.3548194472298865,0.3431835454752436,0.0285147803335563,1.0,0.5522480377342038,0.3566569000321011,0.2076307118211995,0.9469736485336534,0.0,0.5674242068164064,0.0099926366264973,0.0943743948009565,0.6066020736094545,0.0438350688134314,0.0193778582249488,0.2112844324150767,0.0628104440521866,0.035566454784599,0.5908965428161806,0.5354156596504702,0.1493588760306851,Brc1ccc2[nH]cc(CC3CCNCC3)c2c1,0,4.069235807,24.999999995200227
6008,0.5960820107829583,0.7741143633325549,0.028381401057028,0.3069118422875769,0.5636610000061262,0.047020697610018,0.0112842379196032,0.0224292696873554,0.3488740472727062,0.4583208754900455,0.038731355634728,1.0,0.589443462231067,0.3572450058203712,0.2423994720434846,0.9499419488860698,0.0059250464290919,0.419812168782838,0.0257502559221278,0.0,0.8567437656851995,0.0795916560674296,0.0476876580349998,0.4195738234884376,0.1496920741316015,0.0403352474869097,0.0348517488912816,0.4879040371036204,0.0847453153912265,CCCCc1c(OC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.521768342,1372.9999997323662
6009,0.4422696385862523,0.7355106750196432,0.0104119242265286,0.2638231915282043,0.3775553755075098,0.0235816948864559,0.0086061753165749,0.0127756549743119,0.3491614549979802,0.3934577817380236,0.0482058353433089,1.0,0.4924846045054522,0.3604418873412648,0.1426021339562097,0.9655800888966494,0.0,0.4101203375154435,0.0094466694204486,0.0,0.8565194676533556,0.0559889481621892,0.0122620313591597,0.1306095214473033,0.0512502846513989,0.087848169401393,0.0348392706028539,0.4879543674794001,0.0,CCOC(=O)C1CC2CCC1C2,3,1.379,7029.410956316105
6010,0.574045816158465,0.9591778702752514,0.0277123458500762,0.236304729064606,0.514548662499143,0.0488498756810038,0.0114650301455674,0.0523582669431992,0.3491474990028945,0.3962558366804828,0.091115537641932,1.0,0.5650213876935092,0.3568848953211271,0.1999534809310263,0.9482258439847976,0.0169930729635839,0.3976582657986075,0.0251432265943499,0.1074915891428569,0.8556649963630061,0.1248791755746134,0.0324882461499921,0.296301842401655,0.1363100773188012,0.067847814510032,0.0348111379907893,0.4880004756803765,0.056598192163527,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,2,2.3719044190000003,1450.0000004776357
6011,0.5732463385549023,0.9347464148574588,0.0103010748431283,0.2704912282377967,0.2082782778593159,0.0,0.0067821577454022,0.0056617920940539,0.3523515223384208,0.2113505777935808,0.0389142321660431,1.0,0.4370840302300963,0.3610407886772919,0.0652144391419954,0.9687684919145816,0.0,0.6969439957635593,0.0093460965140712,0.0242314524902392,0.571741500117287,0.0,0.0053992771778697,,,0.0,0.0174250939564055,0.5357766687621063,0.2032627343988085,CC(C)(C)N,0,3.220696342,43.999999961848104
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6013,0.5886740945783486,0.9400723529746394,0.0419723272432154,0.0303381966466928,0.4559235009740298,0.0439358162171781,0.1359637328417541,0.0492491335963258,0.3465274431711116,0.5108665731077898,0.0192231771562905,1.0,0.758791114947709,0.3591258997290828,0.2200005022720058,0.8451481940130564,0.0146511233549454,0.4416396093637068,0.0410912160341947,0.0,0.995201590817936,0.0405770736688005,0.0576991728765466,0.080567689840707,0.011975337097903,0.0323121527226548,0.1745494768612506,0.4852834656879438,0.2060307064627821,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,2,1.850876068,4049.9999984180813
6014,0.3447203403363361,0.5188487976634932,0.0,0.2929400444198751,0.2013510263114029,0.0,0.0660663800462946,0.0060065829364983,0.352435728630558,0.27350311632783,9.134120781371808e-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,1,2.679721515,231.9999998649321
6015,0.574427990588678,0.941162594143889,0.0310813753241354,0.0309780585650251,0.4069728456831808,0.0326887160952503,0.1359124029463621,0.0582610885446305,0.3467350803549098,0.3946494192141651,9.134120781371808e-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,0,3.712216875,49.99999998236991
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6019,0.5735995058050005,0.7126365890673798,0.0200795740216552,0.2807935470281025,0.4811235066257436,0.0360730931208359,0.0109635818288732,0.0441550931507396,0.3529460260262593,0.3399024326695252,0.0668701238854648,1.0,0.5241515843389759,0.357239551357397,0.1434711555072064,0.949978535467327,0.0060587090966886,0.3831224507832687,0.0182180636123632,0.0839668091109801,0.8536618047682304,0.0167050473711174,0.025609445910663,0.1711292473048136,0.0244585828345894,0.018871444856078,0.0347680759339014,0.488190514154564,0.0550279764842656,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,2,2.488621354,998.0000009048277
6020,0.5959618276254275,0.9369411385581584,0.0246679467131178,0.2601991389003374,0.5096922567216091,0.0343675026457437,0.0660694382939086,0.0283453467400782,0.3540740222396221,0.4051160569323094,0.038721232945992,1.0,0.7050828339090528,0.3567606473532956,0.2484276860597401,0.9474519954696796,0.0057442031551818,0.3790686013222839,0.0223810635584849,0.0692254911368761,0.8558060819051195,0.0688576140851419,0.052927120246347,0.1453371502422882,0.071686106072974,0.0237726735314598,0.2040105823993931,0.4879882039445046,0.1551248176634198,CC1(C)COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)OC1,2,2.582344086,999.9999991065993
6021,0.4429935378330203,0.9389957946953316,0.0348898434252459,0.0290059462306607,0.5215962728760254,0.0808422639966082,0.1357858042651969,0.0445669236457821,0.3488777219413546,0.4656580519431193,0.1345782973700033,0.8233519515427168,0.5479244066811153,0.3619042625259042,0.128557514041034,0.8682720099377904,0.0250065734743568,0.4099091946446462,0.035178965895009,0.0,0.856956833445873,0.0,0.0518521434294366,0.1226184140260713,0.0239506741958061,0.0,0.1650809740388815,0.4878635251186718,0.0,CCCCOC(=O)CC(C(=O)OCCCC)P(=O)(OCCCC)OCCCC,3,1.625782258,10001.000002111652
6022,0.5765164548711781,0.7621099726497166,0.025127179872919,0.3195638218036087,0.4479083010429417,0.0118621935246749,0.0097836090137068,0.0221368770507047,0.3489018099674206,0.4465283250340169,0.029998971518738,1.0,0.6258663940087307,0.3582468590033757,0.2072377136713593,0.9552188463845394,0.0,0.4740520738182493,0.0227977227420484,0.0828510900923551,0.8558587216082407,0.0282756575722847,0.0326154597763827,0.1294957638835947,0.0586042165137669,0.0078247811925409,0.0348151251346438,0.4879704980354057,0.2172718676973902,CCCNC(=O)c1cnc2ccc(C)cn2c1=O,1,2.99172567,250.0000000217594
6023,0.9965232868952164,0.9421594593918644,0.0261723312021219,0.0281674509200575,0.4446029982468298,0.0430003187736607,0.1359826383972545,0.0156793807497167,0.325245213648481,0.4827411466970844,0.0271683204684239,1.0,0.8163519231353975,0.3581982183508913,0.2491538585828805,0.8454011604726265,0.0266501060049602,0.5009500813810102,0.0267559849859018,0.0544771558751959,0.996617195636188,0.0078926759647591,0.0484841878914814,0.0732014124079753,0.0190096627068851,0.0046831970833925,0.174545779595165,0.4131884615575588,0.1955290773211064,CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N,2,2.4429044490000003,999.9999993992532
6024,0.5758745792962705,0.7539471151593842,0.0138601318315881,0.3161867925389762,0.5070788957073323,0.011719501361781,0.0119391122710538,0.0168178322135737,0.6192024889024155,0.3929009896382557,0.0095658209163945,1.0,0.5270978948163731,0.3566319736768435,0.2536439676829278,0.9470407291263946,0.0,0.3986103141414352,0.0125752051866884,0.0280895348853616,0.8536088293177577,0.0366891698865038,0.0204886354129779,0.2899825488080307,0.0544997440627285,0.022214845003469,0.0347527068716077,0.4882401169854123,0.1027663045106434,c1ccc(-c2ccc(CCOc3ncnc4ccccc34)cc2)cc1,2,2.453050979,1150.0000004424742
6025,0.5760730125412923,0.7283895450772697,0.0200676973020051,0.1179682221256442,0.3669948757088218,0.0238309007783555,0.1356641975232979,0.0307513310513331,0.3490088923050617,0.4817397506282436,0.0282712311306783,1.0,0.6783024263358232,0.361543175600297,0.1533696660907154,0.8490294971423741,0.006048062309157,0.5404789459961017,0.0272947684129235,0.0537990565294276,0.8568390446049277,0.0,0.0309400867052468,,0.0190096627068851,0.0,0.1745026049892901,0.4876759254659609,0.198003567553063,CNC(=O)O/N=C(/C)C(C)SC,1,3.094674322,153.00000010703016
6026,0.5740442018406646,0.9351958400188152,0.0165996951641956,0.0263260536156722,0.3854256635528549,0.0345349021525484,0.6409783589598033,0.0587164165652227,0.3526092377936412,0.3921196092842398,0.0194127084299832,1.0,0.6153880543481898,0.3638391028231617,0.1401183811711248,0.4904592523394259,0.0084974401027339,0.4719781559558507,0.0150607927300156,0.143702165731721,0.853545847889063,0.0,0.0334924210962204,,,0.0,0.1399247930785151,0.4882517247541763,0.1052292076516794,C[Si]1(C)OCCN(CCO)CCO1,2,1.78097349,3400.000000862618
6027,0.5751445880541952,0.7438235970408733,0.0206061085928066,0.2187777549458606,0.3614837019612164,0.0109284999221816,0.4200407937529722,0.0051008047451051,0.3544958691563604,0.4037552070955849,9.134120781371808e-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)ccc2o1,2,2.415030137,999.9999991091785
6028,0.5755106890065702,0.7348366471015455,0.0133098438211365,0.2610258015565361,0.3945370252506266,0.011719501361781,0.0083861188460867,0.0255522027686142,0.655806075790179,0.3680039395471172,0.0469045206894423,1.0,0.5598285233821829,0.3613823573971965,0.1506069036677786,0.970370337202577,0.0,0.4131589145861545,0.0120759325443149,0.0264315859727644,0.8536120358110372,0.0713027076294752,0.0200255745118072,0.1173025967920759,0.0479013483916122,0.1032873970548374,0.0347527376515414,0.4882400491786666,0.193653314845168,C1COC(NC(C2CC2)C2CC2)=N1,1,2.786055667,294.99999986914145
6029,0.442269393626572,0.7281655216515793,0.0104119242265286,0.2859514105667082,0.3336652877546098,0.0235816948864559,0.009116860592233,0.0127756549743119,0.3470445177358708,0.4118387497081339,0.0307410671113289,1.0,0.499055807033069,0.3588629472499567,0.1308306214778949,0.9578429882363044,0.0,0.4144296305934192,0.0094466694204486,0.0243809785274503,0.8565232370226555,0.0,0.0121711978235055,0.0213118718430335,0.0190096627068851,0.0,0.0348392608583474,0.4879543930157211,0.0,C=C(C)C(=O)OCC(C)C,3,1.171074881,9589.999999107167
6030,0.4401636205154575,0.7261953696268386,0.0099210198143272,0.2700471683725804,0.2581315902057871,0.023439002723562,0.0058481022253146,0.025760988313889,0.6783291681542303,0.3431013671497911,0.0181052058123334,1.0,0.5686047385017109,0.3620692584784693,0.166891816810858,0.9736068875702808,0.0,0.5087815325730147,0.0090012751207772,0.0,0.8535565440592566,0.0073260073260073,0.0124039280763067,0.0365114503477506,0.0145070877644708,0.036275888621973,0.0347637863981803,0.4881921085261165,0.0,C1OC1C1CO1,1,3.042858105,78.00000002287723
6031,0.4413981543053615,0.936353706318006,0.0067578534808685,0.2515626754425156,0.4122331530508919,0.0118621935246749,0.0100400942082587,0.0059087712177403,0.3490081655892724,0.2887969980804183,0.0883300409554051,1.0,0.4275380812356322,0.3581591874893817,0.1240900681983305,0.9545097309768236,0.0,0.5201472760436713,0.0061313553995079,0.0561790697707233,0.8556371642597872,0.0192038120407299,0.0057422702402867,0.0984282247782216,0.0190096627068851,0.0090689721554932,0.0348050458118428,0.4880211693195162,0.0,CCC(=O)CCC1C(C)=CCCC1(C)C,3,1.443721819,7500.000000738281
6032,0.574137011115506,0.7373333264767441,0.0092915536728755,0.2798263090048161,0.4741108786816543,0.0126340903972739,0.0114649269860922,0.0372131100163038,0.3526657789691302,0.2995669413691161,0.0277726847409654,1.0,0.4852127900444271,0.3569777057426331,0.1711543833706607,0.9487321136025896,0.0,0.5358028142805129,0.0084301646881341,0.083424624541052,0.7118494951673243,0.0103605389184842,0.0126508125854233,0.200689840263556,0.0345428495674741,0.0139625960406593,0.0347353341194697,0.4883121455799014,0.062588566923038,CN(CCCO)CCC(c1ccccc1)c1ccccc1,2,2.306294796,1400.0000008932025
6033,0.4539584629482027,0.9391213489511616,0.0213741364635087,0.240628049121428,0.4717732212920782,0.0594859341227135,0.0087653042220751,0.0239674733221349,0.3491106213991493,0.4131907683559805,0.0947246880397901,1.0,0.5395884451871734,0.3594754860781903,0.1632085312893313,0.9608649392625216,0.0175471154070523,0.4443648731935858,0.0193926114832707,0.0798683376910345,0.8674802134807647,0.0530956688534378,0.0333145391587781,0.1172418960923185,0.0962106536458378,0.0168846787400357,0.0356025312071555,0.4829884617972982,0.0,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,3,1.7044434919999998,5576.000005863475
6034,0.5791927599411848,0.7552034453150607,0.040368970090461,0.2954286409609802,0.4930027256696851,0.0347723115013612,0.0087045436117974,0.0403241610613576,0.3488182099912466,0.5363086516043147,0.0390059038209979,1.0,0.6865980321378625,0.3592783967293368,0.2092408474878959,0.9600295501628808,0.0117614473389553,0.4300522436870793,0.0366264973689409,0.0838023212225456,0.8590199639364203,0.0430403066210836,0.0604371306790721,0.0973978645176966,0.0657977003091809,0.0212133498705123,0.0349174423500598,0.4868437653338653,0.2902310437337992,CC(C)OC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.629166217,7500.000004586201
6035,0.581596067331265,0.7646223569096482,0.0542488964547991,0.2807968323258494,0.603236370512946,0.0593441834973329,0.0117919855482406,0.0476340944842394,0.3471895722254262,0.440015535718789,0.0664025764791438,1.0,0.6052432979033416,0.357035038359655,0.2208471193858924,0.9490254328343448,0.0347283469507176,0.4150485861179228,0.0492196620031967,0.1352643666318903,0.9952028124979684,0.0701320012963646,0.0631566132563567,0.4668902545833452,0.322498584418719,0.0525173906348798,0.0349654745908968,0.4852838026785339,0.117019899191064,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,2,2.662636354,1266.9999986028972
6036,0.5737721517693573,0.7132749395760292,0.0279459213365268,0.2834124327798564,0.4529556911858245,0.0362157852837298,0.0106980879190681,0.0367689764879038,0.3472870886738702,0.3500280898096093,0.0486632600608939,1.0,0.5844697256804413,0.3574387996216305,0.1553732197096557,0.950991047394726,0.0060587090966886,0.3831608218553657,0.0253551480756451,0.1102339071953101,0.8556560968192203,0.0103605389184842,0.0312182524226767,0.1261793956886205,0.0297126299247521,0.0060459814369954,0.0348085994325479,0.4880049088376935,0.1287702894369608,CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1,2,1.886613037,3458.000000556087
6037,0.5741872387767735,0.7611157692771092,0.0446287535382727,0.1172483030048882,0.4997654053309266,0.0482206709712987,0.1356452102391362,0.0455106214618501,0.3472255125329757,0.4473394451266236,0.02585147835426,1.0,0.766649799457609,0.3572443440652709,0.2659882781006008,0.8493895322261514,0.03497992647577,0.5303623229144367,0.0495788509545446,0.0251673370741379,0.8560078853023186,0.0932516254912574,0.0559827355454914,0.1421516801942001,0.1715436885241941,0.0840249613992311,0.2040017902116728,0.487900912989629,0.157447377659165,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,3,1.26459826,19999.99999909813
6038,0.5886765044054789,0.9366236381802612,0.0871553276984896,0.2537017217036436,0.6563021633349796,0.1456350380075184,0.0128142124883471,0.13133131679117,0.3471070699084199,0.4520392852167532,0.1263910577221661,1.0,0.5985821104608959,0.3557088777757484,0.1796852619560772,0.9424537542411277,0.0881245940467481,0.4122059888677958,0.0790754476392305,0.3820506072333641,0.856836001132754,0.0893955383666069,0.1013817665064412,0.40656562100067,0.6483932703849269,0.0333261589171919,0.0348891051104524,0.4878895682240646,0.0891474864105237,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,2,2.69920913,1645.0000017710536
6039,0.4422706580359887,0.7298868063165044,0.0104119242265286,0.3260793023640265,0.4423782098296738,0.0235816948864559,0.0109693415063162,0.0127756549743119,0.3491183605534462,0.4187019990902823,0.0402155468199098,1.0,0.4817984274499101,0.3572673782683457,0.179893224608469,0.9501184924208124,0.0,0.4192259923845769,0.0094466694204486,0.0,0.8565243888518377,0.0051802694592421,0.0125111202536266,0.1335218500287921,0.0224909746425996,0.0069812980203296,0.0348393006453443,0.4879542793818375,0.0,CC(C)=CCC(C)=CCOC(=O)c1ccccc1,3,1.512922642,7499.999991473609
6040,0.575503608774057,0.7375592247327327,0.0133098438211365,0.2892953924753813,0.4268071532616524,0.011719501361781,0.0109449078776338,0.0258725069857828,0.352709133841289,0.3352337098562883,0.0287893285198262,1.0,0.5479554630001725,0.3572462364205945,0.1702688705452812,0.950042983365536,0.0,0.5067589695559931,0.0120759325443149,0.0861669425935053,0.8533598846887477,0.0103605389184842,0.0200835316858373,0.1264517374394621,0.0345428495674741,0.0155848804347312,0.0347525925437107,0.4882402996642114,0.1587874047187049,CCOC(C1=NCCCN1)c1ccccc1,2,2.151533015,1539.999999548512
6041,0.5731465227190882,0.9376355424545084,0.0176092163344484,0.0212064453561178,0.2707471917108931,0.0223844605761725,0.1429123744082908,0.014436951364793,0.3502677456307361,0.3863756565329139,9.134120781371808e-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,1,2.536841639,410.00000028400757
6042,0.5959612564347998,0.9368248566872664,0.0246679467131178,0.266603087387423,0.4879099922180385,0.0343675026457437,0.0115258914654828,0.0278369569070141,0.3527248520136151,0.3978794310138588,0.046986069655661,1.0,0.6308268229076774,0.3567641492993507,0.2192555422591534,0.947656893136093,0.0057442031551818,0.3764211630632496,0.0223810635584849,0.0235634225427433,0.8558066623119295,0.071635722325548,0.0412237781745306,0.1585906661538335,0.0336417009830163,0.035420048746175,0.0348147306335226,0.4879883619226161,0.1762499172244227,CCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.476150246,999.999999261486
6043,0.4440216632563443,0.9690588342300954,0.0852510936479344,0.2271238494596366,0.638387305712352,0.1908265575465507,0.0101773195269124,0.1274647047404289,0.3471181320229581,0.4650848041843871,0.1577732141556093,1.0,0.5758952259179518,0.3586006732870245,0.1925903225402185,0.9565796139717296,0.1295222924188244,0.4060421869809961,0.0773477487832473,0.2078069218298306,0.8578455410123358,0.4875431013926244,0.1011629475145307,0.2580987025436254,0.3044622791416052,0.3233960727892578,0.0349458444148875,0.4878586325640661,0.0,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,3,1.982705913,7500.00000177297
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6079,0.5742996275566938,0.7498890106890453,0.0062194421900671,0.2980242251242575,0.4949494922703967,0.011719501361781,0.0660274990210968,0.0435574378557857,0.3545089495882886,0.3654093947552785,9.134120781371808e-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)CC1,1,3.150705948,230.99999979209403
6080,0.5740456769373019,0.9361164779511528,0.0173004216235475,0.2682053497095476,0.353263156349361,0.0252681807945478,0.0067864482741335,0.0475288508088996,0.3524242017856655,0.2616298998461009,0.0389142321660431,1.0,0.5260209583796367,0.3610507032297385,0.0920608183189142,0.9688047788279448,0.0,0.5423175787791892,0.0156965571739013,0.0814948914008186,0.7128417376350725,0.0,0.0183938920264901,,,0.0,0.0347445220747767,0.4882608549198957,0.1203971469279703,CC(C)(C)N(CCO)CCO,2,1.773396618,2717.000001157786
6081,0.5746749696987152,0.93520808735988,0.00365407074566,0.1139314127149072,0.4772236646360818,0.022810995195165,0.1359149697971,0.0454327655653287,0.3526252149801873,0.3819486915307738,0.0185727532186544,1.0,0.5775915481486631,0.3576632273974101,0.201494779947467,0.8449925737261818,0.0,0.4972801315649813,0.0236023059930676,0.1262468190571255,0.8533469427684172,0.0339330617552781,0.0271109471831558,0.2043764128934664,0.0746524587900865,0.0367581039743985,0.1745215256632939,0.4882212202076368,0.0662589741072227,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,2,2.4219712980000003,1213.000000358052
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6084,0.5772160651917757,0.9378653781183626,0.0212672459866584,0.0212423063883042,0.4655785231748013,0.044767307479164,0.1429066760382297,0.0186329654429408,0.3516402741914627,0.4710576918126165,0.0205244918101572,0.8715327950666867,0.7145437198687637,0.3571667541156482,0.2254020766639325,0.8269888147669585,0.006668792743928,0.4554010481456226,0.034345647527882,0.0759908761528482,0.8573066438645924,0.0215322900275122,0.0466125705173901,0.1040806954797209,0.0239506741958061,0.0121907573668264,0.1748346643162843,0.4868964223380092,0.0638937578187725,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,1,3.240708682,180.00000007707112
6085,0.4435244946583927,0.7543675004872755,0.0199687246382549,0.3240000174884019,0.3906846472729502,0.0235625903194555,0.0117421762551632,0.0052246875684245,0.3490464414045211,0.4574229847310137,0.0103079165089854,1.0,0.5615977080979124,0.3565307563308135,0.2581272890138672,0.9463872772367272,0.0055838759325439,0.4061493893301218,0.0181174907059858,0.0766411871666758,0.8580150336209669,0.0303398809217859,0.0184729693661153,0.1265682497800146,0.0668855020008918,0.0084423393700178,0.0348847295408155,0.4877737415543639,0.0,Cc1cc(=O)oc2cc(O)ccc12,2,1.66047369,3850.000000214782
6086,0.5740644765707514,0.9352104339684504,0.0257606049209208,0.2731983881504491,0.4742911006241416,0.0588828911346929,0.010713798111515,0.0296129661490849,0.3417464964456556,0.4726078374096661,0.0392804520072678,1.0,0.6124312980208882,0.357437516569999,0.2078470879058904,0.9508634328157388,0.0176556469590065,0.4186912941124565,0.023372425064205,0.1195007245589503,0.856780190520635,0.0514704013165773,0.0388928587652585,0.1002494056862696,0.056942298091203,0.0191901754672374,0.0348518743193821,0.4879041828408605,0.0638189904407704,C=CCN(C(C)=O)C(=O)Oc1cccc2c1OC(C)(C)O2,2,2.464344957,1000.0000005902803
6087,0.5958561921957692,0.9378600292971718,0.0278786199251766,0.024409268498361,0.4337459819089495,0.0336788742236962,0.1391437711906914,0.0233071174122857,0.3490405586190883,0.4613625089598857,0.0291962032545843,0.8541948952941802,0.7655720974939394,0.3592232246368566,0.1973382188070483,0.8419723379078433,0.0067472271147498,0.4921568797553517,0.0379052100357392,0.0536485676304989,0.85575206717662,0.0125062767852494,0.0527804185869803,0.0281700780688232,,0.0041887788121977,0.1745771093356725,0.4879741965807539,0.1551378775083084,CCOP(=O)(OCC)SCn1ncccc1=O,0,5.143436392,2.000000001640417
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6093,0.1417023171822728,0.9583171776333662,0.0,0.2449994027452956,0.4475711759406758,0.0,0.0115466387660779,6.257541731269304e-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)c1ccccc1,2,1.723949871,4501.000002235142
6094,0.5766195260594589,0.7571585540908882,0.0400680931926601,0.3188233842459574,0.513931573703462,0.023439002723562,0.0110640673694986,0.0281134430655694,0.3524256199953601,0.3920316502517922,0.029998971518738,1.0,0.610438739564947,0.3571761402598699,0.1995639069184304,0.9496799773097698,0.0,0.3819820753767187,0.0363535137659165,0.1337573396704008,0.853773819457438,0.0378326572253272,0.0455636700568152,0.2406142510865166,0.0983885863805949,0.0130837603804245,0.034762401523482,0.4881905426321106,0.2342643636473619,CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1,2,2.3963161,1419.0000000910738
6095,0.5741223259254478,0.7439362714435525,0.0379817494408044,0.2831595615971903,0.548781339654708,0.0599401723330797,0.0113702074679872,0.0532195931352104,0.3472191703279929,0.4245800912705991,0.085351069117711,1.0,0.5797938953590127,0.3570472963522874,0.1946614746690089,0.9490824179047888,0.0298412253449769,0.4114394738199788,0.0344605879923133,0.0567212543406513,0.8566584847386531,0.0292516363857809,0.0437601065436959,0.3236958412265011,0.1381433951035872,0.020052075082414,0.0348633756022074,0.4878636102391687,0.0833866488782075,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,2,2.09286744,3541.0000009531204
6096,0.4413924593237015,0.7156393199835398,0.0067578534808685,0.3027688304664689,0.4223449287273338,0.0118621935246749,0.0112619030626854,0.0064171610508044,0.3418374581363281,0.3436629766019272,0.0576803150518898,1.0,0.444621271156684,0.3570197326460851,0.1660207159298356,0.9489304384565096,0.0,0.5391052877417777,0.0061313553995079,0.0,0.8546120561318081,0.0063445084526332,0.0057670969627751,0.1199047258259004,0.0072535438822354,0.0069812980203296,0.0348049668955681,0.4880212130609356,0.0,CCCCCC/C(C=O)=C\c1ccccc1,2,1.844,3098.1661512244996
6097,0.4399564786287853,0.7381872504313832,0.032035471802688,0.2268444927376992,0.3686470853775571,0.0505363615890956,0.2092159288825663,0.0561688730271046,0.3524252994539281,0.3430038609370628,0.0361190704168532,1.0,0.6739850956327992,0.3613841538501383,0.190349779744424,0.9697263240371996,0.0242348363867545,0.689075978915944,0.0290655699430685,0.0466356948925825,0.7118466959206253,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.5909052746041407,0.4882578438330558,0.0,O[C@H](CBr)[C@H](O)[C@H](O)[C@@H](O)CBr,2,2.489,998.8557459660973
6098,0.5773084110123448,0.776904676543889,0.0337655139650428,0.3154587757615198,0.5274850425635852,0.0126340903972739,0.0109570003639969,0.055593387644991,0.3488936293978283,0.47130788355573,0.0294397524574623,1.0,0.6149174420746409,0.3572485900544032,0.1830765753414775,0.9500606140094542,0.0,0.4688116508735663,0.0306352256604586,0.1756483991268606,0.8559175699875669,0.0594392239567466,0.0532223417978097,0.1874868060325907,0.086051131112037,0.0225514199521634,0.0348178328233337,0.4879707572135402,0.2404705601209811,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,2,2.529464606,1139.000001118635
6099,0.5741465398146228,0.9398513882015408,0.0295651141154813,0.0319674613827806,0.511182596027507,0.0439527021689362,0.1359164141121799,0.0436548884327536,0.3456781999378661,0.4307343086309651,0.1429506324291177,1.0,0.5389608673748053,0.3591371984286575,0.1229203152210962,0.8462607596250494,0.0157533065572569,0.4940826110607066,0.0298342342989529,0.0875531072784663,0.855729411664189,0.0,0.0364282764817627,0.0382729157614603,,0.0,0.174551694467921,0.4879044022579665,0.0482745218222444,CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O,2,2.375533441,1699.9999983010644
6100,0.5749733723941504,0.9389184187973898,0.0330133217205407,0.2569007885191629,0.5950247977374815,0.0363584774466237,0.0122442397354474,0.0393217370825067,0.3489249390289363,0.3817707272913255,0.0083561779174827,1.0,0.5558068083818145,0.3567999776734176,0.259171981784861,0.9478892333106818,0.0231816071872899,0.5207512273244402,0.0299527666528977,0.1612110049080035,0.8558489536721836,0.1517093791681481,0.038497710786478,0.6407247940338903,0.4126901670679685,0.1095893784085246,0.0348173408534936,0.4879716182367952,0.0968265483461023,CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(\c3ccccc3)c3ccccn3)C2C1=O,0,4.641,12.013290158445534
6101,0.574084450995364,0.941015397663947,0.0318573210079376,0.0319092023595607,0.4772663263380724,0.0326887160952503,0.1359210770516029,0.025604332034552,0.3457217883796655,0.4230418891595603,0.073260067492442,1.0,0.7165703456551301,0.3570691497624182,0.223400922587841,0.8463196441263455,0.0099489743934044,0.5075421421732426,0.031913938327257,0.0794020542574952,0.8557334475420595,0.0529075565294653,0.0433351333720731,0.1943983163747197,0.0922620458151099,0.0451630800316077,0.2040017890280743,0.4879326773552255,0.1175047108957995,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,3,1.738808295,6000.00000531722
6102,0.5755042732321141,0.9356429648258152,0.0133098438211365,0.2537936974497466,0.4745960799253191,0.011719501361781,0.0660274373835548,0.0258725069857828,0.3524300268348432,0.3406488919805769,0.0586969588307505,1.0,0.5633505679396332,0.3572437974199421,0.1679504110057042,0.9499001946766502,0.0,0.5068245365026165,0.0120759325443149,0.1318290111876381,0.8533601574232673,0.0241911731910711,0.0260761809560096,0.1495316365395063,0.0456588129002588,0.0121296329047162,0.204001786482032,0.4882402609122835,0.1220448251462899,CCOC(C1=NCC(CC)(CC)CN1)c1cccc(Cl)c1,1,3.448359139,109.99999999850449
6103,0.4428156664098042,0.9378655309664494,0.0177200657178487,0.0307390108122066,0.4804232227402293,0.0448711045117825,0.2092173018411431,0.0471820386726022,0.3515788546425298,0.5251250146208835,0.0525789869778074,0.8315420415478019,0.7632616503194006,0.3603565169081794,0.227747700119813,0.869821387260136,0.007764696462892,0.5526482767760471,0.0196009410750525,0.0958827348695416,0.855053372480554,0.01366484520812,0.0621756061860572,0.12042787037554,0.0426752498792811,0.0148095695149779,0.590905279959387,0.488106910645069,0.0,O=P(OCCCl)(OCCCl)OC1CCC(C(Br)CBr)CC1Cl,2,2.126,3931.099524840755
6104,0.576966313499711,0.9378645272381028,0.0167263801737959,0.0157052397712296,0.4445112569421948,0.0223844605761725,0.1437062661712664,0.0134201716986649,0.3253613506765599,0.3797107145749796,0.0282712311306783,0.8888539621396663,0.7100728336079448,0.357245527409107,0.2269314733195445,0.8234991397248953,0.0056513233957859,0.5082577747027706,0.0393132307250228,0.0,0.8535574494195463,0.0051802694592421,0.0387240768284256,0.0853521501553044,0.0145070877644708,0.0069812980203296,0.1749161542570831,0.4882729346874201,0.0604436192524494,CCOP(=S)(OCC)SC(C#N)c1ccccc1,1,3.479104341,100.00000006653688
6105,0.5760706863134015,0.935204561111248,0.0237217680476652,0.2710518961351005,0.3666440966162777,0.0355504021401366,0.0066196203205686,0.0324779800329768,0.3490066119396454,0.4817594508316739,0.0287893285198262,1.0,0.6370127312312616,0.3611821524478396,0.1356622778364584,0.9693498730286512,0.0116075846498494,0.4952734543802729,0.0215226019647635,0.061935490103266,0.8568527725642197,0.0,0.0309379726547401,0.0043029156886417,,0.0,0.034848712005154,0.4876693693031869,0.1981957514610666,CNC(=O)O/N=C/C(C)(C)OC,0,4.065,14.998511163055724
6106,0.5740450863772291,0.7259059803386244,0.0116946099487321,0.2746548946725936,0.4560225734925993,0.0235816948864559,0.0073329219977649,0.036560109782323,0.3491217394086538,0.3905624706428598,0.1142425224283692,1.0,0.4968191009155901,0.3607738777890587,0.1226919919239623,0.967305525821432,0.0,0.4119325791529042,0.0106104416228156,0.0545211208581261,0.8565473529458405,0.0145902112202397,0.0199375894256943,0.1379396636529384,0.0252452654658065,0.0353451091397897,0.0348393197621734,0.48795420203132,0.0733640348531747,CC(C)CC(=O)OC1CCC(N2CCCCC2)CC1,2,2.245338928,1520.0000009136013
6107,0.5736018119201802,0.7423745745178882,0.004762564579663,0.1188488605136994,0.4061024372214106,0.0,0.1356457139783503,6.257541731269304e-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)Nc1ccccc1S2,2,1.687311518,4093.9999957031105
6108,0.4422713896697252,0.7078321526708674,0.0104119242265286,0.3058415386727266,0.4898979695489008,0.0235816948864559,0.0098482660397638,0.0127756549743119,0.3491235651950775,0.3899173126095977,0.1152692888959659,1.0,0.4428655862089076,0.3585128924547616,0.1328862608143506,0.956240437539486,0.0,0.4098391887885388,0.0094466694204486,0.0280895348853616,0.8565186522369304,0.0,0.0121549821819976,0.0348242140038677,,0.0,0.0348393282571142,0.4879541955218381,0.0,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC,3,1.521784793,10000.99999975507
6109,0.4423349250532833,0.9381465542270572,0.0171697777073972,0.2415993503798953,0.5355616393362591,0.0354438884111308,0.0104284268917447,0.0181134609416756,0.3488703706174166,0.3904437208101152,0.1629162356251402,1.0,0.4610948733432228,0.3579713457284971,0.1444870365833038,0.9535401723928956,0.0,0.41254158221666,0.0155780248199565,0.0798683376910345,0.8566059473113861,0.0837482488758132,0.0185147764964151,0.306445524945258,0.0872261808612092,0.0762350189769111,0.0348439710133674,0.4879130568986055,0.0,CCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,2,2.602714197,1000.0000006343596
6110,0.5741390662502643,0.7482552465961549,0.0246639878065678,0.2606429681254008,0.4864028418308067,0.0479352866455109,0.0110045294790074,0.0607418366893351,0.3491444330474272,0.4080233068031799,0.0726240029423552,1.0,0.5764028321536766,0.3572155338495866,0.1901447835468668,0.9498888794639236,0.0058740282821991,0.4129365340399699,0.0223774716689714,0.1090422417162523,0.8565671324716283,0.1470709725613196,0.0323272265931889,0.2049823225075828,0.1401111639669332,0.1274016841698901,0.0348432729327436,0.4879313171237948,0.0613244652721858,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,2.378151731,1270.0000013574195
6111,0.9969804933521332,0.960305640241102,0.0402897919594607,0.0300110070713941,0.5190732020894824,0.0860006375473215,0.1359641600706411,0.0240272350748446,0.3253452720029119,0.5613483596433396,0.0245567365447023,1.0,0.9434188713276938,0.3572463371698554,0.3734270000947332,0.8450921870288598,0.0587861406094765,0.5127154858422055,0.0395646629909663,0.0,0.9970787196294316,0.0527332267912372,0.0900965533244249,0.0990790587602909,0.1192486314362752,0.019781759761931,0.2040105904880029,0.4130334378753048,0.1813211429974488,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F,1,3.39142512,183.99999987649244
6112,0.4396158296477672,0.7242508414439153,0.016017735901344,0.2745348303009411,0.2406707098182033,0.0252681807945478,0.0061057091933139,0.0227276163347605,0.352224701796586,0.2874849124999726,0.0385383564146769,1.0,0.5061179535012578,0.3617086697216231,0.089630327803794,0.9716568823220916,0.0121174181933772,0.687120605000005,0.0145327849715342,0.0,0.7115025742064187,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0347451813171659,0.4882589925782525,0.0,CC(O)C(C)O,3,1.158881322,6251.00000258622
6113,0.4394214695768097,0.7042267289127924,0.008008867950672,0.221845866857048,0.2393144360165433,0.0126340903972739,0.2092170736300429,0.0221713116509328,0.3524658694710766,0.271538566373169,0.0072142556048614,1.0,0.6739850956327992,0.3627255165900348,0.2369774386856101,0.9747087616013256,0.0,0.7000159198225474,0.0072663924857671,0.0444355614100573,0.7110141757150032,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.5909052752706486,0.4883123225193295,0.0,OCC(Br)CBr,2,2.505086201,680.999999349982
6114,0.4395839546185505,0.9356371674861738,0.016017735901344,0.2257602948116202,0.3177786891312647,0.0252681807945478,0.2092159238794231,0.0345206117757848,0.3524658694710763,0.2902293910780408,9.134120781371808e-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,2,2.093921026,2109.999999366505
6115,0.5747139912225234,0.7107023486984454,0.013111898493636,0.3170764853087638,0.3198848875664945,0.0126340903972739,0.009460935788181,0.016941715036893,0.3527105894430303,0.3037331842825382,0.0095658209163945,1.0,0.581879454895872,0.3585310319608494,0.1846760655607588,0.956565039167424,0.0,0.5290027421335992,0.011896338068641,0.1090122757228278,0.7151779335064962,0.0063445084526332,0.0123690487958795,0.0456037057445697,,0.0054076901935295,0.0347353042950741,0.4883122453457814,0.1393999189144803,OCCc1ccccn1,2,1.397252903,4934.000004627856
6116,0.5778598940398412,0.7200061769260142,0.0406738058948118,0.2877101863715404,0.3763173066045824,0.0,0.007064783090024,0.0212848699104953,0.3545202965712819,0.3792867829679995,0.0279555612722805,1.0,0.5999106173045115,0.3640095641864916,0.1811872695524177,0.9833404589647546,0.0,0.5671194301644835,0.0369030728614787,0.0264315859727644,0.7226952939160137,0.0298326062315815,0.038173457493974,0.0350920518568758,0.0345428495674741,0.0164830518372659,0.0178446289859082,0.5350019400564691,0.5987870456287671,Nc1nc(N)nc(NC2CC2)n1,2,1.690784465,3386.9999974192197
6117,0.5752188942532481,0.9368094529064191,0.0129772956709356,0.2514760031968458,0.4691896148529214,0.0238309007783555,0.0088715617296466,0.04924841504725,0.3473227339051581,0.3501326882661409,0.0753279598151849,1.0,0.5315293675648977,0.3593134974425819,0.1325839600365109,0.9601909791502248,0.0,0.5254284666183022,0.0117742138251827,0.0589213878231765,0.8557229796827749,0.0546285397726041,0.0263939617778119,0.1582634503351995,0.0307741804005772,0.0532859597722255,0.0348093848712462,0.4877222612977434,0.1315160975869605,CC(=O)N(OCCN(C)C)C12CC3CC(CC(C3)C1)C2,2,2.648456046,629.9999992927771
6118,0.5771402312635285,0.772680367686986,0.0287733328054791,0.3097404356654524,0.4587710062432345,0.0,0.0077881245497339,0.0193726594955367,0.3489022686424368,0.4714380980796589,0.0784792187168635,1.0,0.6153630639798192,0.3598640849616395,0.1656598509039176,0.963377578947984,0.0,0.4796474406664469,0.0261058529839621,0.0572634389105794,0.8559152893127735,0.0422862466679017,0.0401365036475236,0.0879835033963909,0.071686106072974,0.014566860494877,0.0348155746896415,0.4879707585432431,0.2797247311481103,CCCCn1c(=O)n(CCC)c(=O)c2[nH]c(C)nc21,0,4.246053554,14.999999996623188
6119,0.99609016675492,0.9349787338181031,0.0128031037827352,0.1171642046145562,0.4443701693070558,0.0335868985169236,0.1356456573646203,0.0301264089073125,0.3490132403588727,0.4267790202732863,0.0142705890295658,1.0,0.8651983050165875,0.3574461753043807,0.2762134891658065,0.8493279079456876,0.0046787933650986,0.5115216841160422,0.0207036511556904,0.1079611902932163,0.995904660793964,0.0144410045370474,0.0482555022283311,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040105843274699,0.4132240651364028,0.1384298609458994,CN(C)C(=O)Nc1ccc(SC(F)(F)Cl)c(Cl)c1,1,2.97220835,336.0000001972587
6120,0.4423064427380097,0.7078196855236905,0.0104119242265286,0.2979800782341126,0.4659359006317731,0.0235816948864559,0.0074269745755346,0.013284044807376,0.3490239377397696,0.3897097652337624,0.1618995918462795,1.0,0.4289420830742815,0.3608992611214521,0.1014070796579229,0.9679072872827054,0.0,0.4054645204222821,0.0094466694204486,0.0280895348853616,0.8565151091937786,0.0,0.0118543386272937,0.0303714376059328,,0.0,0.0348406467254416,0.487950373173724,0.0,CCCCCCCCCCCCCCCCCC(=O)OC,2,2.035469749,2750.9999995729936
6121,0.5763656785226192,0.7123069509121058,0.0129020764464854,0.2798625066258262,0.3344921295487251,0.0128832962891735,0.007367521137784,0.0111003665248645,0.352403937836746,0.2645097638090835,0.0591645062370716,1.0,0.5036302024994144,0.360593086391398,0.1020575045638543,0.9665563160904004,0.0,0.6227571620732901,0.0117059679244266,0.0,0.7288331604429833,0.0,0.0118709717694086,0.0537025518953995,0.0072535438822354,0.0,0.0347619109287596,0.4877002137600569,0.1163689867880966,CCC(CC(C)CC)=NO,2,1.576250395,3800.000002684538
6122,0.4431417021392843,0.7078018169771633,0.0140659949721886,0.3889763959851139,0.2393144360165433,0.0353011962482369,0.0004463382541668,0.0206593183970116,0.348939431101894,0.5404259003273155,9.134120781371808e-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,3,0.957319743,9937.999990234952
6123,0.5957506162224278,0.9589787153085833,0.0292167303390803,0.1191741433645841,0.428542121782387,0.0,0.1356642039782063,0.0258023260820021,0.3490371838492225,0.4474394225431991,0.0417756945914301,1.0,0.8242112158826216,0.3601339872672167,0.2620755768162306,0.8490506851604233,0.0151941146163729,0.5258770270854496,0.0355956250785725,0.0,0.8556884844165096,0.126837918629344,0.0496927000218021,0.0124632582607098,0.0239506741958061,0.1961920885775107,0.2040149898584374,0.4880197423677012,0.3091906402918541,CSc1nnc(C2(C)CC2(Cl)Cl)c(=O)n1N,2,2.365,1213.2935579350903
6124,0.4399221895088232,0.7288116651751653,0.00365407074566,0.2630276694224215,0.4258198366249587,0.011719501361781,0.0662861157192876,6.257541731269304e-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)c1,3,1.625188937,6000.000004675973
6125,0.5755040700764302,0.9351982493939056,0.0133098438211365,0.2601525027444054,0.457086576125161,0.011719501361781,0.0660274123751569,0.0258725069857828,0.3525917476721003,0.3441910920811388,0.0397479994135888,1.0,0.5848660262577565,0.3572434332777554,0.1789275587348203,0.9498791860311464,0.0,0.5069994888038303,0.0120759325443149,0.1561677600170792,0.853360088914822,0.0279077001960329,0.0259573614905588,0.1302478762191165,0.0575264994862477,0.0121296329047162,0.2040017857270067,0.4882402772248081,0.1334731487544375,CCOC(C1=NCC(C)(C)CN1)c1ccccc1Cl,1,2.957033863,309.9999999914135
6126,0.574045132208395,0.937745250493396,0.0197034778994041,0.2629089675044995,0.5046675213852893,0.0362157852837298,0.0113213107191242,0.0427390015995629,0.3491161022727876,0.4337795759137526,0.038263808228407,1.0,0.5324216311176804,0.3571337784799087,0.1789843630752135,0.9494803137436976,0.0114845687697843,0.4152664586293273,0.0178768341085828,0.0567212543406513,0.8565257771493924,0.0108307534027855,0.0254544786209234,0.1683133894530636,0.016606469981961,0.0139625960406593,0.0348412939261803,0.4879404146427195,0.0526575165078679,CCN(CC)CCOC(=O)C(O)(Cc1ccccc1)c1ccccc1,2,2.169716409,2310.000000387203
6127,0.5742321792742897,0.9379311078762697,0.0226568221857123,0.2588786197781003,0.5238437791661102,0.058740198971799,0.0112356108519365,0.0535392366929303,0.3490779191124271,0.4387375164166884,0.0279555612722805,1.0,0.5597494692284236,0.3572061761297486,0.1784676415421441,0.9498451496709204,0.01142290383536,0.3766571866657052,0.0205563836856378,0.0,0.8565863610292097,0.0176665654031402,0.0382680469350235,0.1596042633341531,0.0762575492363935,0.0115157840980762,0.0348470910751381,0.487921085187282,0.0450876732234343,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,3,1.889274803,5000.000005001434
6128,0.588458168470775,0.7316087927256887,0.0267186603060234,0.3500484718440406,0.4355808891076723,0.0227906934468565,0.0097953187970242,0.016846141287588,0.3491605467767745,0.3831643952125996,0.0103079165089854,1.0,0.6510172188898388,0.3582593657199076,0.2442444482555302,0.9551297974328262,0.0,0.3734900271439602,0.0242416623264668,0.0785581194665064,0.8557091660591042,0.0176865462444915,0.0324021810390928,0.1057958658255975,0.0349164124699611,0.009682844666557,0.034816115006861,0.4879677264143969,0.2201374011011119,C/C(=N\NC(=O)c1ccncc1)c1ccco1,1,3.319,109.97361603202599
6129,0.4404537083362294,0.7412528402760667,0.0189710801876521,0.2857518236628192,0.4591031754295376,0.047792594482617,0.0110941781394129,0.0190906736828408,0.3526878077397786,0.3967193387732144,0.0090982735100735,1.0,0.5497912914287132,0.3572236398236875,0.2333760976700893,0.9498512416129542,0.0,0.3803067825549009,0.0172123345485892,0.0,0.8540263070031794,0.0359382417029433,0.0259688099316515,0.200567606244944,0.076442660709053,0.0149843473309872,0.0347807762053509,0.4881776402861176,0.0,COc1ccc(C2COc3ccccc3O2)cc1O,3,1.537017744,7499.999996080995
6130,0.5740439399481578,0.7051359730190405,0.0173004216235475,0.3096629739480185,0.3517503524470309,0.0252681807945478,0.0059238728999969,0.0485456304750277,0.3524253982706334,0.2603151390746794,0.0292568759261472,1.0,0.5260209583796367,0.3618987658691577,0.0920608183189142,0.9728409713360728,0.0,0.5473254898881765,0.0156965571739013,0.0572634389105794,0.7119428957247935,0.0,0.0185328693102711,,,0.0,0.0347445219861049,0.4882608549198953,0.1222425865061904,CCCCN(CCO)CCO,2,1.551867673,4525.000000643209
6131,0.4423047751130924,0.7090710483738116,0.0104119242265286,0.2791809124082769,0.3339282414597817,0.0235816948864559,0.0072288036716394,0.013284044807376,0.3490181178803489,0.390250658932037,0.0489479309358998,1.0,0.4827784193909291,0.3607381203010142,0.1098317937321032,0.9670615040750268,0.0,0.4054924856339374,0.0094466694204486,0.0280895348853616,0.8565142395951598,0.0,0.0118228440784521,0.0456037057445697,0.0072535438822354,0.0,0.0348405931374751,0.487950535441725,0.0,CCCC(C)CC(=O)OC,3,1.289775703,7400.000002020015
6132,0.4540506980687124,0.9349729628106584,0.0177200657178487,0.2704825083031947,0.4295301431266478,0.0477664327609324,0.0072908267619898,0.0186257590647555,0.3490699775207218,0.5698612607369347,0.0973369732576649,1.0,0.4985422765686342,0.3607715144142919,0.1129843822968599,0.9672671521401848,0.0116692495842738,0.4486861896500771,0.01607729746233,0.0,0.8676041950207702,0.0,0.0253785227364194,0.0543052532032471,0.0048356959214902,0.0,0.0356046134731816,0.4829850164108659,0.0,CCCCC(CC)COC(=O)OOC(C)(C)C,3,1.516486014,7500.000007555339
6133,0.6057853645781137,0.7459274693110781,0.0394821750232585,0.3410674625141417,0.3869645536832792,0.0118621935246749,0.0065843038437943,0.0354227207817071,0.347324301073392,0.4158717882745942,9.134120781371808e-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,2,1.92868534,2147.000000555779
6134,0.5745193288355848,0.9441152064137928,0.011651061976682,0.024506055957813,0.5637633169100664,0.0112944136475237,0.1359943394284172,6.257541731269304e-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)c1ccccc1,3,1.867383818,6479.999992980164
6135,0.5741324170259994,0.7568790990120219,0.0330766642253409,0.2828547300813864,0.4601134240617889,0.0474487740986997,0.0111511635733835,0.0350093458467147,0.3488645364606111,0.4017294048954567,0.0279555612722805,1.0,0.6659066606609613,0.3570662153158411,0.2689005285039039,0.9491195514329184,0.0235871886462672,0.5365754340890603,0.0300102368851133,0.0280895348853616,0.8561908712693277,0.0692250650860259,0.0377376522849189,0.1708259574327597,0.1219476407558629,0.0294044157704495,0.0348344482978662,0.4879701234941027,0.1391975284854691,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,1,3.358933297,113.0000000432694
6136,0.4400872804290323,0.7294344323589255,0.00730814149132,0.2627871569217896,0.4175056001899445,0.023439002723562,0.0085729298588795,0.025760988313889,0.3415588756608633,0.2840062177296844,0.0465286449380761,1.0,0.4785373728872386,0.3596971051105484,0.1465740818432301,0.9620083716290524,0.0,0.4978925047143537,0.0066306280418814,0.0,0.8535186266623455,0.065267870826615,0.0133634334323678,0.1453549121905302,0.0512502846513989,0.082995645544039,0.034762221416433,0.4881905538381142,0.0,C=CCOC1CC2CC1CC2OCC=C,2,1.813,3203.9914972976244
6137,0.5732475578741429,0.7134848671715153,0.0207129990696569,0.3585607014118321,0.2930087862351803,0.0235816948864559,0.0087178590240578,0.013284044807376,0.349018065711805,0.4176336458414251,0.0103079165089854,1.0,0.6268826664308753,0.3591876332201454,0.1457362512430958,0.9595771514646302,0.0059250464290919,0.4093505885226975,0.0187927659345198,0.0515042751073539,0.8565162589740003,0.0,0.0173646043079087,0.0258174941318504,0.0072535438822354,0.0,0.0348405897634825,0.4879504821315578,0.1315433529293631,COC(=O)C=C(C)N,2,1.815683381,1760.0000008163063
6138,0.9965235809435626,0.9361529563309916,0.0087095944100239,0.2754033626732051,0.4997349655708093,0.032587057488373,0.0118561135062761,0.0046793881286322,0.3490716438635024,0.4646312607040762,0.009205005846731,1.0,0.6219825092556702,0.3566850678789565,0.2660249351452285,0.947265225169012,0.0116527067245972,0.4434079939568742,0.0079021569296528,0.1337287212337624,0.9966179115298746,0.0284805182610183,0.0299417064813404,0.2632587215902658,0.0962106536458378,0.0170830471024723,0.0608763399587919,0.4131884260523313,0.0557089742093407,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,3,1.517619425,10000.000011485588
6139,0.5818334727961048,0.7571326456981906,0.0421663136641659,0.2757567644234255,0.4574401599486162,0.036995677846116,0.0110553411251137,0.0151784905439973,0.3468508864243292,0.4985562851648124,0.056196123866708,1.0,0.6675719325012255,0.3571500759229052,0.2106503762924907,0.9495995941286288,0.021125715524592,0.5245959921301729,0.0382572152080601,0.0508776311414073,0.9953575028883042,0.0185236189467579,0.0421126098440569,0.1649641333526682,0.0790736641433735,0.0267488403502136,0.0349789898189166,0.4852275401721309,0.1330070854076565,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,1,3.12862932,197.9999998252241
6140,0.5740449509064531,0.9379580732104852,0.0233575486450642,0.2564920371742095,0.4911838465136563,0.0479352866455109,0.0110906888746494,0.0627753960215913,0.3491449161787014,0.4025739553699111,0.0372471644495463,1.0,0.5514181797440698,0.3571597111207358,0.1578383482816096,0.9496154904109424,0.0053748415262029,0.4107175810368987,0.0211921481295235,0.0286317194552897,0.8565400259137103,0.016298497226312,0.0319540077272252,0.1086073957452039,0.0072535438822354,0.019148600955771,0.0348432496717786,0.4879312813848442,0.0606319346987579,CCOC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1,1,3.145341007,230.00000010418975
6141,0.4394222290036234,0.9592232376210073,0.008008867950672,0.237866444463752,0.4310187526730936,0.0126340903972739,0.0103488496390062,0.0119034857091006,0.3525769480923575,0.2731766298652406,0.0686389859456524,1.0,0.4309371199256104,0.3586027796734417,0.1352032304151124,0.956663295534586,0.0,0.627181717587282,0.0072663924857671,0.0,0.7110169235126105,0.3477367309042757,0.0056471225211797,0.1148694960409501,0.0290743092878209,0.4824926807539806,0.0347353193893138,0.4883122296709995,0.0,CC(=CCCC1(C)C2CC3C(C2)C31C)CO,2,1.763341284,3799.999996934627
6142,0.5818474839786327,0.7605960018393237,0.042197984916566,0.3156892354858596,0.4817013588149758,0.036223780973517,0.0109936456861532,0.0290945668790519,0.346850842070009,0.4958476790769228,0.0496900265284907,1.0,0.6584831389699238,0.3571718174757984,0.1880630528168128,0.9497607175323404,0.0268044162047702,0.4926080371926098,0.038285950324168,0.134679952363953,0.995358007508818,0.0112791261380146,0.0493190192523311,0.1298975551482263,0.0737783374074686,0.0045344860777466,0.0349796916795678,0.4852275402298799,0.1780825181705584,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-],2,2.615349546,750.00000028448
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6154,0.4413919124472709,0.7153064554741658,0.0067578534808685,0.2289937210842697,0.3204995855191523,0.0118621935246749,0.2091794896125105,0.0064171610508044,0.3418389184584915,0.3525191121654157,9.134120781371808e-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)c1,2,2.215680286,1126.0000002716927
6155,0.5815828938026228,0.7357256322858644,0.0367822007561511,0.2632769379314789,0.5108111347955825,0.0483965790081509,0.0662862957282948,0.0393100212843306,0.3472501898605355,0.428934941669636,0.0168850332216067,1.0,0.717951668307634,0.357261616817624,0.2577289769785205,0.9500860012508168,0.0155506007300719,0.4116302571528758,0.0333722454697293,0.1103412035345119,0.9952017519652536,0.0197704806794818,0.0549432755736981,0.2230336068318208,0.0452094128251263,0.012091962873991,0.2040149925714741,0.4852852682766009,0.1010549591067259,O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,3,1.726161905,7500.000006185991
6156,0.4407297694705063,0.9378580842332976,0.0067578534808685,0.0138775354361206,0.3533619471592325,0.0112944136475237,0.1417193373430063,0.0175089963668755,0.3516160989151147,0.3538864911816791,0.0307410671113289,0.9099227077009951,0.6496222561234386,0.3637787379257446,0.1759175636650039,0.8316427559369538,0.0047122884184654,0.5382807431460785,0.0369174404195326,0.0,0.8536795010777543,0.0,0.0323803803864176,,,0.0,0.1747496112692712,0.4881799925193165,0.0,CCSP(=O)(SCC)SCC,1,3.061377074,200.0000000892884
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6165,0.5818342266386456,0.7574013663668618,0.0445693699400225,0.1192094648685505,0.4733146177745523,0.0479432823352981,0.1356642230683649,0.0216992844172006,0.3468509031663577,0.5008579020139879,0.038731355634728,1.0,0.7314078862633496,0.357150439969206,0.2283718549091196,0.8490401912561188,0.0263260815898095,0.4638371669466046,0.0495249726118424,0.0508776311414073,0.9953581211188434,0.011912857576339,0.0548595804302151,0.1031977620621949,0.0980736670750325,0.0045344860777466,0.1745026107461322,0.4852275401809121,0.1206475629297784,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)SC,1,3.196340638,200.0000002036508
6166,0.57325550135888,0.7462096517336584,0.0318256497555375,0.3330334326317958,0.3873855475169429,0.0363584774466237,0.0111686425705271,0.0170423629873686,0.3468508862472576,0.3907425834819265,0.0103079165089854,1.0,0.6428694789338636,0.3570419124537299,0.2292073956085981,0.9489640136426036,0.0058633814946676,0.5266734297532456,0.0288751997988541,0.024338748829441,0.855818214485896,0.0128886858791925,0.0228775665717105,0.1025493948772267,0.0688376228619024,0.0052359735152472,0.0348170158913544,0.4879711025469887,0.0820871155088354,CC(=O)c1ccc(O)c(C(N)=O)c1,2,2.022828492,1699.9999990734782
6167,0.4415105221499267,0.9378659737782782,0.0104119242265286,0.0188244184073396,0.3689582100850412,0.02248664393561,0.1406010949565483,0.0178639310246333,0.351445746407633,0.4026077660931594,0.0564511210535429,0.8866026681725135,0.6415399950120003,0.3622712010818182,0.1516473392798005,0.8361874703681161,0.0057297577666076,0.5331408412992092,0.0311452739713726,0.0770380443486767,0.8541503445697973,0.0,0.0321016246152841,,0.0036267719411177,0.0,0.1746640992643122,0.488144755719346,0.0,COP(=O)(SC(C)C)SC(C)C,1,3.282995092,119.00000006663132
6168,0.4421802150872778,0.9389988378270466,0.0104119242265286,0.0233456848742033,0.4217768272441757,0.0228125994023121,0.6409749765451138,0.0145047852467321,0.3470045676652107,0.40301340568931,0.096136845593725,1.0,0.5025068494060632,0.3588628651851863,0.1359178921985495,0.4904520185780486,0.0082557247140177,0.3611661118363295,0.0094466694204486,0.0243809785274503,0.8565007886930203,0.0,0.0198825295657075,,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,2,1.889745297,3124.999998733692
6169,0.5755143550467519,0.9393028035245408,0.0096557730754765,0.2554105906352701,0.4722550478473729,0.0,0.0116784630052382,0.0191937088451067,0.6192109286119956,0.3169923992250426,0.0175561094397937,1.0,0.4850929061857836,0.3569445709116216,0.2195169520555096,0.948570581141451,0.0,0.5255186713324245,0.0087606185233742,0.0782103887784373,0.7164522728418351,0.166148720633656,0.0133645417803222,0.2160302653377208,0.0426752498792811,0.163159317358172,0.0176401919948151,0.53530435046383,0.1257813415001982,c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1,1,2.863796552,359.00000020594433
6170,0.5747160393813948,0.9376448213188776,0.0124111720342841,0.0202687061188477,0.4369663069819427,0.0223844605761725,0.1429422473251222,0.018516975385028,0.3505537802821756,0.3814453819963935,0.0103079165089854,0.9003095167268572,0.694610298279176,0.356651327984928,0.2338389055454986,0.8264914158471698,0.0064435405345243,0.4257150415138783,0.0263105906862304,0.0798301008925865,0.8537786139624091,0.0230495558237507,0.0328472538672049,0.1185656529121087,0.0239506741958061,0.0099191705986397,0.1748346543053614,0.488272963012366,0.0751382730557961,CCOP(C)(=S)Oc1ccc2ncccc2c1,0,4.728012707,4.999999996099738
6171,0.439967413771912,0.9365540833591,0.0049605099071636,0.2594313850271935,0.2536083819634931,0.011719501361781,0.0070633024269467,0.0118950021994728,0.3540909121672572,0.2925660997297732,0.0480128361232578,1.0,0.4669148854654289,0.3609163565216735,0.1070075998095087,0.9679885050501256,0.0,0.5096681905671456,0.0045006375603886,0.0,0.8537601111877775,0.0,0.0062261926425253,,,0.025650926838165,0.0347536767906043,0.4882434909589677,0.0,CC1OC1(C)C,2,1.514393996,2635.0000027558262
6172,0.5736087439240178,0.7457702784950591,0.0115204180605316,0.3335464738673858,0.425666094082009,0.0118621935246749,0.0112728543305197,0.006034055035829,0.34916355757577,0.3669719163018901,0.0103079165089854,1.0,0.5304087635502232,0.3570245845071899,0.232271328321076,0.9489444597661176,0.0,0.5574353909820081,0.0104523984842226,0.0492196822288101,0.8556467989628282,0.017900188080396,0.0126374777504843,0.1478049717765263,0.0456588129002588,0.0130272794573251,0.0348051364321301,0.4880208201945994,0.0791361585639376,Cc1ccccc1C(=O)Nc1ccccc1,3,1.5466742480000002,5999.99999904058
6173,0.5737223566215366,0.7702246048602941,0.0547200063342504,0.3134620436093664,0.469300174592884,0.0237243870493498,0.0118640141376905,0.011754967018168,0.3489042328421237,0.3992390646006607,9.134120781371808e-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,2,1.854550555,3749.9999969831056
6174,0.4394256081913807,0.935435158866974,0.008008867950672,0.2628746325225105,0.3212709828990951,0.0126340903972739,0.0116526245083161,0.0108867060429725,0.3253957904737368,0.3073664315138448,0.055728576460387,1.0,0.467973991859375,0.3564570098751818,0.1492220471012439,0.9461656759886896,0.0055595223406923,0.5533602170479848,0.0072663924857671,0.0,0.7121743369798047,0.0132649096833686,0.0057926542084055,,,0.0192381951286237,0.0347353597408828,0.4883122904665926,0.0,C#CC1(O)CCCCC1,2,2.33,580.8475305046812
6175,0.4436962543991958,0.9409698445411756,0.0423484233654664,0.0315963493601407,0.4925667487213133,0.0792538984171732,0.135916478632053,0.0428907704647097,0.3455620022392829,0.4729567890100902,0.1155748360656277,1.0,0.576627405776878,0.3608154642094137,0.1410791567819903,0.8462434901589212,0.0455948458910173,0.4112688052817665,0.0414324455379752,0.0,0.8569700802483184,0.0,0.048674395640099,0.0859586718756054,0.0763081100730267,0.0,0.1745516939084671,0.487839926701443,0.0,CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)O,2,2.32100749,1749.9999995354026
6176,0.4399810273448765,0.7069451338062074,0.011662938696332,0.2770119699985712,0.3813304513754856,0.0243535917590549,0.0071889358791243,0.0247526921573888,0.3524210714345034,0.2876647631752804,0.0689135341319223,1.0,0.4492612837256907,0.3608586157707691,0.092547113348764,0.9676753640586284,0.0,0.4974334974658622,0.0105817065067078,0.0289035036829259,0.8533580811587826,0.0,0.0123359567998697,0.0684635311886812,0.011975337097903,0.0,0.0347571546754001,0.4882129083560557,0.0,CC(C)CCOC(CO)CC(C)C,3,1.541678425,5409.999994167797
6177,0.5884536438818777,0.7508368777587276,0.0272649894099249,0.2865191191019329,0.4871738725549202,0.023439002723562,0.011562559573171,0.0188109226076561,0.3545088139328738,0.4553907584769543,0.0286976568648714,1.0,0.6035292401842567,0.3568633207757835,0.2263846794922672,0.9481907975838004,0.0,0.4198563372910852,0.0247373430793268,0.0999900170310156,0.8541657354320799,0.0418291271163318,0.033046417567041,0.2731748247519817,0.1357981232741385,0.0179852522722311,0.0347844039104841,0.4882029762263712,0.1663868922892264,CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3,1,2.926,350.20731362118534
6178,0.441391448197709,0.5053384601487221,0.0067578534808685,0.1187201112775679,0.2363822512865371,0.0118621935246749,0.1356640236941469,0.018556498183577,0.3417796831515982,0.3149810620719963,0.0095658209163945,1.0,0.59295707174382,0.3626577456028291,0.155627544136156,0.8490518102140289,0.0,0.5332936216235926,0.0152188358686086,0.0280895348853616,0.8546091012562185,0.0,0.0117269315642043,,,0.0,0.1745026014771584,0.4880212985638354,0.0,CSCCC=O,2,2.194937695,664.9999998663044
6179,0.5774293224184246,0.7547089557448853,0.1879015815831666,0.2780418162833906,0.7203630806672566,0.155752309565972,0.0118773401193827,0.1841690691028654,0.3470121109081621,0.4224965078615516,0.1865913740744066,1.0,0.6546175990296323,0.3566594550063208,0.1877819903861416,0.947206177717766,0.126160525933997,0.5092765047864753,0.1704818519782329,0.2964481490171521,0.8574492886698966,0.0909913727704076,0.1873727390793424,0.0,0.0,0.0665860596814138,0.0349165171061626,0.4879707347272444,0.2460336435624809,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,2,2.595610475,3000.000003307987
6180,0.5740614466255363,0.736147070747889,0.0147983926839406,0.3380782501666082,0.322792749963069,0.0237243870493498,0.0085920053151953,0.0235747764427459,0.3488990447244003,0.3902989613251147,0.0103079165089854,1.0,0.653662099173727,0.3593655268903995,0.2081525691523136,0.960243532296186,0.0,0.5309911362345698,0.0134264830013828,0.0817939434752407,0.8558434814927837,0.0264043244041203,0.0186839471196051,0.0487920064683835,0.0072535438822354,0.0123587624402009,0.034814942042715,0.4879716162513102,0.1474738590770317,CCN1C(=O)C=CC1=O,0,3.699411024,24.999999972933086
6181,0.5769652758447663,0.9356422471065656,0.020380450919456,0.0270378985029661,0.4206410663501123,0.0328512176329117,0.6409655473621401,0.0348147152773604,0.325249352104324,0.5148355753493821,0.0491341348384037,1.0,0.6586369015211936,0.3627451071497478,0.1645320360045734,0.4909026361443763,0.00873915549145,0.4864198948985773,0.0275785276844884,0.1383192989444065,0.8539505522291273,0.0,0.039368607789238,,,0.0,0.1745016991799092,0.4882797866118573,0.0667710848364715,CCO[Si](CCCSC#N)(OCC)OCC,2,2.267468575,1422.999999287098
6182,0.574227035876792,0.7464927949043431,0.0093232249252756,0.2546955319763784,0.4528070391599795,0.0118621935246749,0.0088723740982251,0.0480037479751099,0.3491762485642655,0.3545419945212621,0.0652942610453282,1.0,0.5276914869950755,0.3591906374966457,0.158943953885229,0.95954465150536,0.0,0.5022532545490397,0.008458899804242,0.0814948914008186,0.8556527659767688,0.0497784295991525,0.021016043112768,0.231481398189929,0.0737783374074686,0.0372135560818056,0.0348051448019181,0.4880207550749756,0.1576737960391978,O=C1C=CCC2C3CCCN4CCCC(CN12)C34,1,3.099303547,195.99999993827836
6183,0.5747865200763622,0.9349760756446688,0.0207129990696569,0.2621390639388991,0.3516607483046684,0.0346731887198399,0.0053035029188416,0.0449135326590644,0.3472660735993959,0.4636837600644483,0.0193148488112453,1.0,0.5771143429791915,0.3624334127265585,0.1003634500470558,0.9753594723579478,0.006048062309157,0.4372631914369031,0.0187927659345198,0.0,0.8565496614320713,0.0,0.0245441382402269,0.0149057371868254,0.0072535438822354,0.0,0.0348394297991255,0.4879538383621499,0.2150365162401719,CC(C[N+](C)(C)C)OC(N)=O,2,2.031341127,1499.9999984585272
6184,0.5752128904726728,0.9411577688929568,0.0106059106474791,0.0285619851317393,0.3550266291541759,0.0112944136475237,0.1357414668503643,0.0569726540474229,0.351366634858648,0.3756899210444186,9.134120781371808e-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,2,1.830101825,2650.000002162277
6185,0.9956562376621448,0.7477722634994317,0.0049367564678635,0.2655090390366114,0.4454805350582174,0.0225818538579053,0.0110441006869792,0.0330677775313201,0.3524244595766704,0.3575711682401875,0.038731355634728,1.0,0.5366012122550354,0.3571839033595124,0.142019992138454,0.949697954512691,0.0,0.3753584215377883,0.0044790862233077,0.0788598696875671,0.995192269277251,0.01366484520812,0.0188334381618341,0.1461581547740514,0.0737783374074686,0.0052359735152472,0.0608287731654313,0.4132596306981675,0.0695195651160171,CCC(C)C(CN(C)C)c1cc(F)ccc1OC,1,2.92661851,299.9999998485114
6186,0.4413977538016849,0.9352245285555838,0.0067578534808685,0.2635866437855072,0.3403608046865115,0.0118621935246749,0.0099973842932835,0.0059087712177403,0.3491203344524191,0.3041920988486206,0.0496900265284907,1.0,0.4579877125762187,0.3581472094820405,0.1424154694817049,0.9544214721382251,0.0,0.5212824987060629,0.0061313553995079,0.0561790697707233,0.8556369812277224,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0078539602728708,0.0348050330254152,0.4880212103165536,0.0,CC1=CC(C)(C)CC(=O)C1,2,1.793209452,2224.999998234485
6187,0.4414974491270846,0.7407891775257529,0.0300837308735327,0.2836369882417709,0.4448348339875527,0.0605693770427848,0.0109788623083024,0.0429481880826685,0.3490208247455375,0.38820455310862,0.0287893285198262,1.0,0.555766513381052,0.3572145529941487,0.1746150488133976,0.9497919667134994,0.0060587090966886,0.3786147755203244,0.0272947684129236,0.0524282837148027,0.8556735918717646,0.011912857576339,0.0302449210089772,0.1475717564340727,0.0507696226110355,0.0052359735152472,0.034814534987514,0.4879973585174112,0.0,CCC(=O)c1ccc(OCC(O)CO)c(OC)c1,2,2.191266939,1637.0000007881727
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6189,0.9965229023470348,0.9361508087448126,0.0193630119361032,0.2758498417498575,0.4040892244557159,0.045221147885647,0.0107362635072455,0.0153011462240094,0.3532138127829592,0.5008751261245921,0.009205005846731,1.0,0.78646372418495,0.3573499347834048,0.2876954206891942,0.9507045182885951,0.0119117249191058,0.5706818128436819,0.0175679316104236,0.0265388823119662,0.9966164388181108,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608763010920983,0.413188577900877,0.1832604949270201,Oc1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.692857662,41.00000000887362
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6213,0.5734054294056923,0.7395709601826661,0.0206021496862566,0.3367777870805279,0.3209050782801613,0.0,0.0109718683311647,6.257541731269304e-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,1,3.223645269,72.99999992930525
6214,0.5736754064707601,0.9354204146783556,0.0358874878758486,0.256613801614535,0.4409601709922887,0.0471633897729119,0.0076943206978927,0.031846908677294,0.3472119761821973,0.4641330780660986,0.0688218624769675,1.0,0.5884086857234758,0.3603124632980411,0.124746210016668,0.9649945692601096,0.0174709661445171,0.4292809109853103,0.0325604784396831,0.0501208538930757,0.8568374142027431,0.0,0.0364822041372294,0.0373614419449615,0.0095048313534425,0.0,0.0348579355633607,0.4878626767215225,0.1257883969236308,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,2,2.29495696,1320.000000304323
6215,0.440760487769833,0.7052089042837216,0.0109622122369801,0.2990952420684347,0.3672562152834038,0.035158504085343,0.0079274410124507,0.0264574637628486,0.3524254202282981,0.3658059613379016,0.0400225475998587,1.0,0.5048191033865701,0.3599591127222447,0.1143505040082547,0.9631625476547186,0.0,0.3739286789366508,0.0099459420628221,0.0843881193758274,0.8540534501335543,0.0,0.0193642924922572,0.032271867664813,,0.0,0.0347886564816311,0.4881476106584619,0.0,CCO/C=C/C(OCC)OCC,2,1.85,2461.205417750686
6216,0.5741874413639214,0.9366384216288256,0.0506858805597893,0.1159542319461277,0.5499372598379372,0.0708877768222617,0.1356455247717063,0.0583405013273103,0.3488812602398901,0.46404899494001,0.0928542592353541,1.0,0.6549312658050078,0.3572443400168319,0.1947463726629359,0.8493471765069961,0.0578678798625888,0.4431619696871858,0.0550744419101668,0.0207670701090875,0.8571099293839584,0.1329950562715838,0.0635162552847046,0.1284422579497978,0.1449724067967664,0.1427529034332523,0.1745017046598801,0.4878825828944201,0.118172119295234,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,3,1.887950956,6000.000004435456
6217,0.5747147410734545,0.935432166954458,0.0191690255151527,0.2612192116328914,0.583522794566669,0.0353011962482369,0.0117528040625479,0.0167971046359763,0.3490757379760899,0.4289405449521599,0.1943080571212463,1.0,0.4757014725642754,0.3566286639370197,0.1475196853960116,0.9469569765791732,0.0,0.3823831565835178,0.0173919290242632,0.0785581194665064,0.8566417795638596,0.0366802382286902,0.0261496563342576,0.3227160211433129,0.1614695376938993,0.0143621433199562,0.034841466818244,0.4879392777646895,0.0320954726881633,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,3,1.552921987,15000.000009745363
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6219,0.5742297421612526,0.7353239364942472,0.0012826857222035,0.2895645191685913,0.3566592993364288,0.0,0.0109459046072148,0.0192645932147105,0.3528848587101396,0.289307167764958,0.0192231771562905,1.0,0.4554610625132194,0.3572400301533296,0.1494813004084573,0.950022641137161,0.0,0.5340265624105694,0.001163772202367,0.0264315859727644,0.7120125315237696,0.0051802694592421,0.0065910532200813,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.017520244262481,0.5355400763216898,0.1127857620353801,CC(c1ccccc1)N(C)C,1,2.55062722,419.99999976875677
6220,0.574264648179786,0.7121066158463554,0.0162829826401947,0.3610520803560985,0.3558880310832987,0.0118621935246749,0.0106769614188507,0.0132837250298512,0.3490405585395104,0.3913467738295932,9.134120781371808e-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)Nc1ccccc1,2,1.640056549,3440.000001877752
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6222,0.4407295425490585,0.937854760665345,0.0067578534808685,0.0139185432932258,0.295765875021368,0.0112944136475237,0.1417285943426409,0.0190341658660676,0.3512769620635886,0.353364680402794,9.134120781371808e-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,0,3.797680628,30.000000018455147
6223,0.4422705792988284,0.7299663980441046,0.0104119242265286,0.2954290919956114,0.3718093961342937,0.0235816948864559,0.0109073034146816,0.0122672651412479,0.3491376037340739,0.4182439978068413,0.0295314241124171,1.0,0.5163339811206057,0.3572673810819836,0.1900615128184775,0.9501184949560124,0.0,0.4153834635844587,0.0094466694204486,0.0,0.8565525147368378,0.0051802694592421,0.0122808659840477,0.0701118917017546,0.0239506741958061,0.0069812980203296,0.0348392860597717,0.4879543794741543,0.0,CC(C)OC(=O)c1ccccc1,2,1.647064647,3701.000001753636
6224,0.442606157520937,0.7086296619501342,0.0208238484530572,0.2885150298213953,0.3507691524222135,0.0471633897729119,0.0053141561705463,0.0249803446982472,0.3468281540980173,0.3963231950247754,0.0397479994135888,1.0,0.5653938957419178,0.3624524427620562,0.149425523764826,0.9752998833368872,0.0,0.4125273044072016,0.0188933388408972,0.0605793367357737,0.8568493213080121,0.0,0.0240169663707624,0.0213118718430335,0.0140064392381388,0.0,0.0348578738907038,0.487863121036045,0.0,CC(=O)OCC(C)OC(C)=O,3,1.204535037,10000.999996146424
6225,0.5751850768316278,0.7368174563056132,0.0221065341752607,0.2954295808758625,0.4346581705250197,0.0474125956648115,0.0106831809083571,0.0184268303756598,0.3472402136008752,0.4948671388215843,0.0397479994135888,1.0,0.6134713184490088,0.3574515593995065,0.1933146169834907,0.9510931552248568,0.011973108738249,0.432715821051837,0.0200571110432642,0.0302896683678868,0.8571454204200721,0.0051802694592421,0.0318573047301037,0.0717977459952981,0.0290743092878209,0.0069812980203296,0.0348637426920925,0.4876431459796194,0.0811136195412859,CC(=O)ON(C(=O)OC(C)C)c1ccccc1,2,1.843736457,3399.999997156202
6226,0.5750392960258475,0.7404814349199801,0.0165561471921455,0.2829349769975925,0.4239867771557531,0.0243535917590549,0.0660273187200397,0.0184991019001154,0.3523428693490447,0.4428987412394346,0.038731355634728,1.0,0.6208187732751905,0.3571903798511326,0.1912482265457577,0.9496179749839548,0.0,0.4623139920019747,0.0150212819453673,0.0308318529378149,0.8539757113823163,0.01366484520812,0.0244328917252262,0.1164058585191087,0.0586042165137669,0.0052359735152472,0.2040017846311163,0.4882159802156391,0.0722300727394602,CCC(C)c1ccc(Cl)c(O/C(O)=N/C)c1,0,3.684338988,49.99999998357379
6227,0.439421700621331,0.7120847565690432,0.008008867950672,0.3314471370106602,0.3204701572930655,0.0126340903972739,0.0111390818805575,0.0052246875684245,0.3526843357688706,0.2989940440737693,0.0200569444038362,1.0,0.4817984274499101,0.3570640265011697,0.1798932246084694,0.9491491935658448,0.0,0.5947298250786865,0.0072663924857671,0.0,0.7110164525690192,0.0125062767852494,0.0057393292849552,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0347353022705458,0.4883122888986471,0.0,Cc1ccc(CO)cc1,2,1.495889302,3900.0000018632863
6228,0.1782167505034355,0.7107685379741382,0.0,0.2310212856872196,0.3198848875664945,0.0,0.2091794601723851,6.257541731269304e-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=Cc1ccccc1,2,2.165654975,1250.0000002655565
6229,0.4401380780747306,0.7288514702866803,0.0099210198143272,0.2623732043636899,0.349294833646618,0.023439002723562,0.0077059541329869,0.025252598480825,0.674859133739525,0.3087804025555641,0.0555355772403359,1.0,0.5152304521268286,0.3603643662043299,0.1556474179047399,0.9652891957767146,0.0,0.5077301717583085,0.0090012751207772,0.0,0.8536174506560422,0.0758812555883491,0.0129189601671052,0.110242465987109,0.0426752498792811,0.0874079444110112,0.034763270827063,0.4881935499546538,0.0,C1CC2OC2CC1C1CO1,2,1.754875328,2465.0000013075205
6230,0.4403443139383296,0.7403023377637619,0.0109622122369801,0.2699869697486325,0.4540986492023966,0.035158504085343,0.1358647371914627,0.0257129636181543,0.3491063571635278,0.383338680864649,0.029998971518738,1.0,0.562880493468298,0.3570605821024104,0.1874071405748521,0.8452623364570929,0.0,0.3778554400657791,0.0214723155115748,0.0,0.8539632205053772,0.0126890169052664,0.0251731989805469,0.1484626346185285,0.0305022958324329,0.0052359735152472,0.1745121587697071,0.4881758034527763,0.0,CCCOc1cc(/C=C/C(=S)OCC)ccc1OC,2,2.461,969.9759620928853
6231,0.4394280202766294,0.7120975458204487,0.008008867950672,0.3014448858481821,0.3981662883516578,0.0126340903972739,0.0109663228081435,0.0052246875684245,0.3526664726252838,0.3308450952581698,0.0671547947604707,1.0,0.4404498856054729,0.3572336543974037,0.1423386076392617,0.9499441395148024,0.0,0.6111865221496896,0.0072663924857671,0.0,0.7121834418575212,0.0125062767852494,0.0058442034010972,0.0932740584777208,0.0048356959214902,0.0060459814369954,0.0347353969924956,0.4883122010901944,0.0,CCCCCCCc1ccc(O)cc1,2,1.739915757,3499.99999764677
6232,0.573245524958151,0.7399170797489906,0.0103010748431283,0.2810490389267131,0.3752369893816948,0.0,0.0112260356219646,0.006170181927118,0.3548451990743013,0.2864190849358257,0.0469045206894423,1.0,0.4578751225825699,0.3570322460943119,0.1650048284255365,0.948999454879811,0.0,0.5859482378064147,0.0093460965140712,0.0264315859727644,0.5931670506741208,0.0145902112202397,0.0058793974775627,0.148694949951058,0.0239506741958061,0.0060459814369954,0.0174248631181859,0.5357766244034845,0.0922239502728499,NC1CCCc2ccccc2C1,1,2.776130573,269.9999996995254
6233,0.5818320297767687,0.7462096517336583,0.0341574457134939,0.3317216673008763,0.3873855475169429,0.0243615874488421,0.0109676744641737,0.0100163783928855,0.3468508862472576,0.4710174631309444,0.0103079165089854,1.0,0.7291038321368138,0.3571856511799423,0.2607911864350137,0.949826802709902,0.0097736152339144,0.5244193234836141,0.030990822722293,0.0508776311414073,0.9953569422081576,0.0128886858791925,0.0360607673712387,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349774847656408,0.4852275402293255,0.1936803520239909,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,2.62591614,430.99999991974624
6234,0.1401075501728106,0.7107685379741382,0.0,0.3581327803562572,0.3198848875664945,0.0,0.0111630928621957,6.257541731269304e-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=Cc1ccccc1,2,1.51623781,3600.000000039904
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6237,0.4415805469685243,0.9365282393029604,0.0135157069617371,0.2653992742422877,0.5073652196800972,0.0237243870493498,0.011960039279557,0.011754967018168,0.3489242325067523,0.3819051836306076,0.0861037541776324,1.0,0.4663992956111389,0.3567115808941503,0.1953594823118548,0.9474245633796604,0.0058740282821991,0.5316974984425356,0.0122627107990158,0.048677497658882,0.8558256650694386,0.0636658927780391,0.0119566499707932,0.2378711599055629,0.1766875504520579,0.0306906389537127,0.0348148537600509,0.4879716171930652,0.0,CC(C)(C)c1cc(C2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1,1,3.236541157,194.00000000063193
6238,0.5732475460195439,0.9410116102009792,0.0318256497555375,0.0322118887126552,0.3732488819438992,0.0320905086442613,0.135916573835319,0.013174307200049,0.3457633112104722,0.4536054686791519,0.0175316273635084,1.0,0.7293184799661174,0.3572023850347441,0.2217286613828007,0.846193485630731,0.0100431069485116,0.5667421987639516,0.0318852032111491,0.0,0.8550247897458407,0.0149541498338411,0.0297091636712729,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885365511,0.4879634429669164,0.0916923054010597,Cc1ccc(S(=O)(=O)O)c(N)c1,3,1.343956389,8479.999993167496
6239,0.5736071039567257,0.7080197740512219,0.0262871394920722,0.2839697893739061,0.4484804199070811,0.0363584774466237,0.0073392924677528,0.0238464449461334,0.3472393766318211,0.3934442956604934,0.1057948091873851,1.0,0.5182658869809077,0.360745937611422,0.1168995679220573,0.9671573387318634,0.0059250464290919,0.5493540340076459,0.0238501463694976,0.084810789226013,0.8558237933884429,0.0,0.0236797221335716,0.0897392377671702,0.0053248079120646,0.0,0.0348431202769019,0.4879123593153791,0.0653776796494272,CC(C)CCCCCC(=O)NCCCCCC(=O)O,2,2.1325814480000003,1999.9999993439135
6240,0.4414720028324725,0.9376377434324744,0.0104119242265286,0.0234568533530872,0.3160124339756102,0.02248664393561,0.1391811234224899,0.0192942197070898,0.3505079005601642,0.371936028393446,0.0205244918101572,0.8959024493541328,0.6446085393798415,0.3637467160088192,0.1399174537661719,0.8415838181561798,0.0065219749053461,0.5208151897754124,0.0220577935022718,0.0291569930313105,0.8541544222093943,0.0,0.0254192968123478,,,0.0,0.1745771021342704,0.488149008713384,0.0,CCOP(C)(=O)SCC,0,4.447669577,6.000000000314891
6241,0.4403443139383296,0.7403023377637619,0.0109622122369801,0.2699869697486325,0.4540986492023966,0.035158504085343,0.1358647371914627,0.0257129636181543,0.3491063571635278,0.383338680864649,0.029998971518738,1.0,0.562880493468298,0.3570605821024104,0.1874071405748521,0.8452623364570929,0.0,0.3778554400657791,0.0214723155115748,0.0,0.8539632205053772,0.0126890169052664,0.0251731989805469,0.1484626346185285,0.0305022958324329,0.0052359735152472,0.1745121587697071,0.4881758034527763,0.0,CCCOc1cc(C=CC(=S)OCC)ccc1OC,2,2.460989237,970.0000010366891
6242,0.5759247707853163,0.7434465970939783,0.0193630119361032,0.3375194157998985,0.3444451553734658,0.0126340903972739,0.0107211157364214,0.0153011462240094,0.3548218530329804,0.3956025083662181,9.134120781371808e-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]1,2,1.818987413,2035.000000717421
6243,0.5736089071657939,0.7466402597527708,0.0167224212672459,0.3363109814192969,0.4260820840615115,0.0227906934468565,0.0107211419339421,0.006034055035829,0.3491485866151242,0.3874712108892845,0.0205244918101572,1.0,0.5733713187077236,0.3574514165353455,0.2226838679041301,0.9510928863406632,0.0,0.3632859256665467,0.0151721413049334,0.024880933399369,0.8558755889046689,0.0329093806809869,0.0191868267532211,0.1093988801892533,0.0654095241471157,0.0230131272941828,0.0348162043579795,0.4879678030846857,0.0790720825526622,Cc1cc(C(=O)Nc2ccccc2)c(C)o1,1,3.526767221,64.0000000559353
6244,0.574046495021405,0.7408627155992245,0.0226568221857123,0.285174715608158,0.5402840488698655,0.058740198971799,0.0112106687315856,0.0586300635366076,0.3490946313939119,0.4260616679862151,0.0578631915832049,1.0,0.5414172745875327,0.3572349995796635,0.1670542485334334,0.9499392204756312,0.0,0.3750020357895459,0.0205563836856378,0.0264315859727644,0.8565853454111271,0.0222733964948232,0.0386183914035901,0.2366757925360142,0.0536152367282121,0.0112819549522427,0.0348470610151483,0.4879209579539197,0.043581127021208,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,2,2.44550008,1539.9999992698124
6245,0.5764088561221168,0.7158235620306961,0.0034877966705595,0.3285338388752171,0.3004116429590775,0.0112994889368166,0.0054638266990378,0.0046793881286322,0.352683669048172,0.4638532355313808,0.0199652727488814,1.0,0.5157573930311546,0.3620915655108009,0.1322802352734762,0.9744140148900804,0.0,0.5676729914254561,0.0031644546613746,0.0,0.7140619965398695,0.0146520146520146,0.0139654365850739,,,0.0159894349973849,0.0177268511263154,0.5351212559311296,0.328591764906769,CC[n+]1ccn(C)c1,2,1.744949797,1999.999998927016
6246,0.4423429732730171,0.9379371007464604,0.0156139274332429,0.2565386287938009,0.4825794236344743,0.0345101948086376,0.0116309162046434,0.0060968568336358,0.3252447615128442,0.3995776878761579,0.070397725317104,1.0,0.4962460399375713,0.3565157710351117,0.1796468663834602,0.9464688032422977,0.0,0.3646940864256514,0.0141664122411594,0.024338748829441,0.8565900903803166,0.1554120341037343,0.0192412241693599,0.1273039373599814,0.0895610886219333,0.1690596101449803,0.0348443559252414,0.4879116442797618,0.0,C#CCc1cc(COC(=O)C2C(C=C(C)C)C2(C)C)c(C)o1,3,1.47765361,10000.999990888953
6247,0.574940136061459,0.935209177597764,0.0878125061857914,0.1187148715162952,0.6260719925559098,0.0955267529071045,0.1356644233481676,0.0885744636675596,0.3468394357225481,0.4617431776185789,0.1220393449531226,1.0,0.6455657352300928,0.3566594554847327,0.1920215104704077,0.8490490372122083,0.0713475487448647,0.430209719955447,0.0887591817675687,0.1309864031813091,0.8570457912623214,0.0403563246952364,0.0927116058168842,0.4370762788849912,0.2528221472306525,0.0276498401809351,0.1745026223909511,0.4878632228731677,0.1484611375816782,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,3,2.152810407,5000.000002486595
6248,0.5735993396799819,0.7125733458916215,0.0200795740216552,0.2834124161622365,0.453083759564337,0.0360730931208359,0.0109534483966349,0.0446634829838037,0.352424071520684,0.3395721589026675,0.047921164468303,1.0,0.538119430964551,0.3572395518680893,0.1404499049347349,0.9499785356592856,0.0060587090966886,0.3831246929759256,0.0182180636123632,0.0861669425935053,0.8536596759944768,0.0103605389184842,0.0251957675823169,0.1302102495407912,0.0191754998287492,0.0060459814369954,0.0347701705447014,0.4881797913131054,0.0637154279785372,COCCc1ccc(OCC(O)CNC(C)C)cc1,2,1.861853708,3675.0000026341836
6249,0.57377809007143,0.7102907552562583,0.0095251291593261,0.118688979249919,0.3189883944646096,0.0,0.1361199404067509,0.0220296946490836,0.3489075115784907,0.3115647964935805,9.134120781371808e-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)S1,1,2.8709571510000003,240.00000021505178
6250,0.4423575216730404,0.7069603768947752,0.0213741364635087,0.3212673737369616,0.3928925176885941,0.058740198971799,0.0041001034509466,0.0533568336514327,0.3473352793008292,0.3921172960558254,0.0103079165089854,1.0,0.5455848542237022,0.3635590338718789,0.1253648603063735,0.9801428809538424,0.0,0.4128751151933565,0.0193926114832707,0.061393305533338,0.856566278283732,0.0,0.0314151440948994,0.0159808978234167,,0.0,0.0348466884472669,0.4879217889924356,0.0,COCCOCCOCCOC(C)=O,3,1.314325261,10001.000003855319
6251,0.4394279238489682,0.7518559107995869,0.008008867950672,0.2286885544931597,0.3404179848404486,0.0126340903972739,0.2092527522880365,0.0052246875684245,0.354292941139341,0.3642447231250483,9.134120781371808e-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,2,2.347548004,1486.0000010783606
6252,0.6024018329564502,0.7459881495522013,0.0165442704724954,0.3234095488963614,0.3607578458841398,0.0118621935246749,0.0111312930589702,0.006034055035829,0.3491772215159112,0.3952259728566761,0.0097486974477096,1.0,0.6413052936581901,0.3570667057876168,0.273641675576493,0.9491564711465464,0.0,0.5347478219799164,0.0150105062768269,0.024338748829441,0.855656853168812,0.023850946298045,0.0192491573122875,0.0927653101892381,0.0345428495674741,0.0098936204627202,0.0348051316500065,0.4880207282187352,0.2283937042898939,O=C1N=NCc2ccccc21,1,2.596594124,370.0000000422011
6253,0.5959021380228438,0.9378652113502952,0.0284289079356281,0.0212424017821051,0.4633483351737203,0.0452961922260398,0.1429066531270936,0.0310026952190899,0.3490143698986939,0.4892315137751676,0.0205244918101572,0.8634233840356217,0.7369667281538855,0.3591683098434752,0.183949224704443,0.8269887033397746,0.0121868409716472,0.3864469066294461,0.0408433756577647,0.1135876174266732,0.8557940894628128,0.0166750357136659,0.0586406565087823,0.036269252916066,0.0318070413705537,0.0031415841091483,0.1748346645330732,0.4879887227943363,0.128342897278546,COc1c(OP(=S)(OC)OCC(C)C)cnn(C)c1=O,0,4.4110000000000005,12.51097904172036
6254,0.6024176372796524,0.9427521865852296,0.1569389734555315,0.0304173685986103,0.6483289797250184,0.2025760673192572,0.1361291120646027,0.1061369489404863,0.3449387316686004,0.518314794492089,0.0217624737713825,1.0,0.8052960699342442,0.3567619935012474,0.2829671152619402,0.8450060193217935,0.1282673276305029,0.5200648200031757,0.1604497045670873,0.0,0.8572674495379443,0.0455336762133498,0.185683457553316,0.3531046192236801,0.2308335968482652,0.0199459231468618,0.1745983251844997,0.4877607575341953,0.11224938239305,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)=C2,2,2.257152304,4999.999999105956
6255,0.4427381580621679,0.9678359070116478,0.0374472970565529,0.2302425841855315,0.518662298832244,0.0832364828937479,0.0100276227439138,0.0609944983874194,0.3468282116030962,0.3994189433575876,0.1041991677483709,1.0,0.5534193555276185,0.3582744730250778,0.1758032383522501,0.955044269953532,0.0404103791122561,0.4106712999947517,0.0339756829079937,0.0842686046560849,0.8569172979768032,0.229669045913203,0.043894513616924,0.134714059285877,0.0886144612205296,0.1464874630629482,0.0348684928567948,0.4878634943452403,0.0,CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,0,4.718999999999999,6.9978933247125665
6256,0.440203882116521,0.7403088121162432,0.00730814149132,0.3312076059640411,0.4562907832363608,0.023439002723562,0.0113373210364766,0.0072497633910528,0.3523635578980965,0.3829011034631101,0.0200569444038362,1.0,0.4866216358615258,0.3570523880294225,0.2078072262277355,0.9490407387536208,0.0,0.378842303343159,0.0066306280418814,0.0,0.8538135778965303,0.0190335253578997,0.0131558522187708,0.1768412229773511,0.0316580526978606,0.0122172715355769,0.0347656331853482,0.4881779069559493,0.0,CC=Cc1ccc(OCc2ccccc2)c(OC)c1,2,1.715199804,4899.999995835221
6257,0.1320559947518134,0.7060793893070242,0.0,0.3706940899116767,0.1611874666934929,0.0,0.009226671376614,6.257541731269304e-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,2,1.447994793,1999.9999984053616
6258,0.5959064693026954,0.7702322625257685,0.0241176587026663,0.3157083610214918,0.4508406289463296,0.0111906166149052,0.0113345122307938,0.0151623148752094,0.3490713353778545,0.4702909601764924,0.0103079165089854,1.0,0.6445499730909815,0.3569691411169808,0.255429693380153,0.9487507496055742,0.0,0.4447001221114402,0.0218817909161114,0.0551706017672559,0.8572838854081077,0.0471451537639188,0.0332097668518565,0.1078575879446778,0.1174785285572153,0.0196365509128774,0.0348579290501165,0.486900355009033,0.2155505753155447,Cc1onc2c(=O)n(C)nc(-c3ccccc3)c12,2,2.382467322,1000.0000000364502
6259,0.4404332705525378,0.7050761293185953,0.0189710801876521,0.2879607687483398,0.394297190842048,0.047792594482617,0.0055339527761917,0.0509594948870292,0.3524240488268366,0.2978269728602943,0.0577618640181086,1.0,0.50648496565561,0.3624117335245735,0.1033637590284942,0.9749932454873808,0.0060587090966886,0.4904928030425775,0.0172123345485892,0.0311036371654511,0.8536551424777106,0.0,0.0247918517819657,0.0493033944773386,0.011514283189158,0.0,0.0347803505794466,0.4881766047601108,0.0,COCC(C)OCC(C)OCC(C)O,2,1.809,3202.2949718817313
6260,0.5890904068957676,0.7545695885273234,0.0244026999742671,0.280468260594169,0.5274315252098809,0.0468780054471241,0.0116211024908333,0.0403590411602064,0.3524439428476068,0.3950085782016393,0.038731355634728,1.0,0.5805189942685842,0.3568383834913735,0.1970592242770594,0.9480460731576174,0.0,0.3761590615410389,0.0221404069610818,0.0995541334939393,0.8541414138576147,0.0272792281255062,0.0389022917705431,0.2584644240917674,0.2130187696245495,0.0097704595929938,0.0347871726614895,0.488169328730512,0.0914806926010318,CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,2,2.666132072,825.0000002819498
6261,0.5742274826847533,0.941383060126886,0.0467348918228785,0.0320819811563484,0.6183061148433313,0.0641810172885227,0.1359585247921373,0.0395180316685242,0.3449565404411341,0.4510217027091737,0.0542866259989949,1.0,0.6138743503328492,0.3567634039822273,0.2389398804839169,0.8461020077961375,0.0200862138970232,0.1311322075129479,0.0484222625312045,0.164288744619897,0.9948963411705484,0.0397855049107556,0.062564393343345,0.5919450842042285,0.1181358245168378,0.0311652237683116,0.1745610971782979,0.4878236837962254,0.0588602471063688,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc([C+](c2ccccc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1,2,2.348199036,2999.9999965861284
6262,0.346159701879343,0.7242508414439153,0.0,0.2505316022039396,0.2406707098182033,0.0,0.0663873461038475,0.009840400778366,0.352224701796586,0.3318123345952916,0.0143640127556078,1.0,0.5845240895729156,0.3640870629179198,0.4352106317961742,0.9815357364039398,0.0096008232368942,0.737459825603358,0.0,0.0,0.4419757423221664,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.204032582481339,0.7961772998347645,0.0,ClC(Cl)C(Cl)Cl,1,2.848344389,237.99999974107328
6263,0.5769671938481882,0.7414839421550735,0.048761851976484,0.2581901221637503,0.4740048459768726,0.0739753643126577,0.0109508600661635,0.058429949316392,0.3253598104680852,0.3860707008456489,0.0544074832076428,1.0,0.6267906501022285,0.3572437932392192,0.200530341798221,0.9500358556685636,0.0430948312473061,0.5131558821563937,0.0442413031375154,0.0,0.8541044110725506,0.0227831523953223,0.0427233712543949,0.1540489683356853,0.1254091534639454,0.0126815039843663,0.0348029139705093,0.4881371061375579,0.0519298943526621,N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1,2,2.722062184,559.9999994269118
6264,0.1394473218309868,0.727958413689237,0.0,0.2890367242780329,0.3203385613453064,0.0,0.0110043061086251,6.257541731269304e-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)c1ccccc1,2,1.704222788,2374.999999102218
6265,0.576977291207857,0.9368005071385944,0.0107009244046794,0.2516252389708746,0.5361533278071365,0.0,0.0125810463958681,0.0248638098914518,0.3253944126632282,0.3298212619889304,0.0803397524320059,1.0,0.4465322205818661,0.3558618810153227,0.1644812788596669,0.9432748391071508,0.0,0.501625877461167,0.0097088773549325,0.0858951583658691,0.7231019057612624,0.0220989586662641,0.0131038302929583,0.2734797061282309,0.0450324172386228,0.0112819549522427,0.0177830040316455,0.5348755402837821,0.0822184244513861,CC(C)=CCN(CC=C(C)C)CCC(C#N)(Cc1cccc2ccccc12)C(C)C,2,2.701811829,800.00000090626
6266,0.4394221934445734,0.7114963120440239,0.008008867950672,0.3128422991526012,0.4179990307870834,0.0126340903972739,0.0100445681155103,0.0119034857091006,0.3524017502176778,0.2680681502661247,0.0788555612468242,1.0,0.4236643604650539,0.3582946172115284,0.1219957366230881,0.9551710221149008,0.0,0.6042039591730141,0.0072663924857671,0.0,0.711015328385668,0.0,0.0056580665142149,0.1028889598438833,0.0086357123918685,0.0,0.0347353189397354,0.4883122300574412,0.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,3,1.569,5999.017130716417
6267,0.441398370798288,0.7273891357977804,0.0067578534808685,0.2771323569511279,0.4314970959486445,0.0118621935246749,0.009384206219846,0.0059087712177403,0.3472813189578247,0.2953252654024497,0.1145271933033751,1.0,0.4202291024799739,0.35871274002575,0.1201806492578774,0.9572081283757848,0.0,0.5206947187570835,0.0061313553995079,0.0539789362881981,0.8556387485955766,0.0,0.0058905907042201,0.1264851756901674,0.0239506741958061,0.0,0.0348050514953746,0.4880211520604643,0.0,C=C(C)CC1CCCCCCCCCCC1=O,2,1.934155045,2750.9999980904963
6268,0.5815809056466954,0.7479933310414183,0.0285991409172786,0.2954884764008679,0.412949799064785,0.024042987249096,0.0660677670791122,0.0110109565236155,0.3468394071230055,0.4480834525843126,0.0103079165089854,1.0,0.8159956916131703,0.3574221392142305,0.3117832858994855,0.9506946053741182,0.0048868076169572,0.5250424866344008,0.0259478098453691,0.0568285506798531,0.9952010976481136,0.0160413042753415,0.0419735327314712,0.0763051707370843,0.0628104440521866,0.0045344860777466,0.2040105745438759,0.4852872916997377,0.1660038408885641,CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,2,1.944505342,2829.9999995162075
6269,0.5749353885123896,0.7489589099914192,0.0195094914784536,0.3123689193678472,0.5329600375948441,0.0468780054471241,0.0114726982030637,0.0391676212468531,0.3524256038572543,0.3904805814425843,0.0599066018296624,1.0,0.5377248184438231,0.3569653936337731,0.1789166699738075,0.9486560281086528,0.0,0.3803518287900714,0.0177008315224223,0.1060472376023132,0.8541553297351963,0.0385583542635208,0.0331759064122573,0.3353460197874776,0.1224792750576741,0.0158541110607146,0.0347825312887085,0.4881882185187844,0.0445987826884139,CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC,2,2.8669597610000004,540.0000004119705
6270,0.5911641717191498,0.755462116209173,0.0443199588273718,0.2927908983884839,0.4992861481262269,0.0,0.0660858447395987,0.0101390340728975,0.3418184041101488,0.4005725666978846,0.0097486974477096,1.0,0.7250763285936674,0.3568388225772597,0.2895644716070938,0.948302222329806,0.0,0.5475539824368667,0.0402112031033925,0.0235634225427433,0.8586019926495984,0.0440047261299059,0.0563700246571921,0.2110143382928178,0.1026260725007269,0.0138728115888044,0.2040106094205276,0.4858768402159954,0.3049596415787258,N=c1[nH]c(=N)c2cc(N(Cc3ccc(Cl)c(Cl)c3)N=O)ccc2[nH]1,1,3.059096143,317.00000035305965
6271,0.5736639947553306,0.9423176428114488,0.0365882143352006,0.0308260624964375,0.4660328710905789,0.0334606129678493,0.1359644073238562,0.0270289070953565,0.3468877591166669,0.4048646532993307,0.0145387629168595,1.0,0.6717636998820351,0.3574429482733012,0.2215055317441418,0.8450164954511349,0.0097643157379881,0.5281409552395135,0.0362062462958639,0.0783935862540279,0.8550215849968735,0.0198322841112567,0.0373003656504961,0.1703623803145423,0.0222338363809502,0.012091962873991,0.1745494795728528,0.4879752666200986,0.1175000836133857,Nc1ccc(S(=O)(=O)c2ccc(NCCO)cc2)cc1,2,1.863857962,3999.999998931352
6272,0.4416184091422512,0.9382149706947976,0.0219244244739602,0.0211150521461971,0.5173446326376863,0.0671533817285176,0.1429804243818768,0.0288113273122733,0.3513118352315846,0.4719055225732571,0.0145387629168595,0.750552159483614,0.7326238523164073,0.3574579030846636,0.2500664861952905,0.8269791912418806,0.0133375854878561,0.4467715835359202,0.0590793987176954,0.2705519053450537,0.854579067798565,0.0207210778369684,0.0712267658484234,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1748472186975625,0.4881050303914156,0.0,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,2,2.227765691,2760.9999985332943
6273,0.4413915563484181,0.7069823357375804,0.0067578534808685,0.3717348117305256,0.204328640270571,0.0118621935246749,0.0091044487899718,0.0064171610508044,0.3416182798700746,0.3396528651509915,0.0103079165089854,1.0,0.5152304521268286,0.3588694242763131,0.1556474179047399,0.9578972390450884,0.0,0.5387398690127998,0.0061313553995079,0.0,0.8546113953170871,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0348049384401674,0.488021301520542,0.0,C=C(C)C=O,1,2.6995342210000004,139.99999983926838
6274,0.5740474311228982,0.7516767769962445,0.0049367564678635,0.2289907753577457,0.5098954069311725,0.011719501361781,0.209179590616645,0.0138657597339222,0.3526820163965716,0.3426505440768892,0.0184810815636996,1.0,0.5419822689631799,0.3568940907428663,0.2475518691959677,0.9482407041611964,0.0,0.3750942431691696,0.0044790862233077,0.0730797142450294,0.8535881346230745,0.0411953956780074,0.0198394394314253,0.3693291218622875,0.1084841805237515,0.0252880485976612,0.5908965438547307,0.4882211504435613,0.0575675338145766,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(Br)c1,2,2.595839994,1000.000000118273
6275,0.9965233025535032,0.9361517842823116,0.0228745620459629,0.2758490905471214,0.4478953193516508,0.044449251013048,0.0107413182991094,0.0161105136914139,0.3489966544376462,0.5008948084057147,0.0288960608564836,1.0,0.7490694865245948,0.357341533081242,0.2426411534929073,0.950749987063648,0.0119117249191058,0.5512945207552848,0.0207539376088791,0.0529704682847307,0.9966172293626409,0.0432725513204085,0.042997606683819,0.1077096829604969,0.0531290427330158,0.0153025948741964,0.0608763189430352,0.4131884538217605,0.2128884332591012,CCC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.459980128,8.91899999600196
6276,0.5752107802980813,0.942336145330666,0.0522456897404936,0.0312138296666118,0.5450140760263934,0.0798521058681622,0.1359441917686809,0.0503139248300086,0.3467125320163581,0.4496322209259794,0.0262640114794983,1.0,0.7926366704822815,0.358525916895404,0.2798257207174496,0.8448894074834005,0.0333172478911997,0.4054750507058205,0.060555665307735,0.0579415382563476,0.857097080723807,0.0511438357982903,0.0827247815742671,0.16874099259611,0.1573309331468803,0.0678536523611958,0.2040017996099453,0.4878609379854479,0.1248181392891955,COC(=O)CCC(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2cc(Cl)sc21,0,4.810931094,7.509999996975875
6277,0.5880393135572002,0.9412074760644764,0.0529068271343454,0.0315768976243288,0.5425801603974876,0.0557415262348305,0.1359128286494504,0.050764461027131,0.3467872842367376,0.4395444145955839,0.0649040259064127,1.0,0.6834436542807655,0.3572479546764677,0.196574902633214,0.846398503233106,0.0159353717681372,0.4435958095262388,0.0510120148704225,0.1124340406778354,0.8573480152512852,0.0313807737437074,0.0712523737730533,0.1742347223364085,0.0430188064514787,0.0146495638513971,0.1745499636860908,0.4868961215163762,0.2060510839249983,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,3,1.652761579,9999.999990496373
6278,0.1417822629130878,0.9391106881116332,0.0,0.023762294892189,0.5163767868376367,0.0,0.1358287423839619,6.257541731269304e-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)cc1,0,3.916065695,43.000000013602765
6279,0.574047800549401,0.7633694237263247,0.0184524634296007,0.3204341427457253,0.4773333835033598,0.0354438884111308,0.0117011831304614,0.0371901949209847,0.3489242325067523,0.3911008200858499,9.134120781371808e-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=C1,1,2.90511867,350.00000016397985
6280,0.5740446604686389,0.9378634576868956,0.0313664165957362,0.0293753641376827,0.4207898685227051,0.0589470550182441,0.1357855044767827,0.0616414968977821,0.351584237252821,0.4383048129039442,0.0205244918101572,0.8567798404743417,0.6273357046328525,0.3637467136949002,0.1191234632238981,0.8683233838797103,0.0075394442534882,0.5298871216442619,0.0319821842280131,0.0572634389105794,0.8545992349271335,0.0,0.0448039078357134,,,0.0,0.1650809673240384,0.4880782656692094,0.0845759067633119,CCOP(=O)(CN(CCO)CCO)OCC,3,1.531906189,7499.999996743758
6281,0.5742217029752188,0.727901999650217,0.002565371444407,0.0763257580604014,0.4794293872414378,0.0,0.1419163669968746,0.0451681782258845,0.3488888488505437,0.3015755658749118,0.0569382194592989,1.0,0.6589276956377669,0.3616470299635612,0.2536527369897082,0.8234540906044546,0.0,0.4908345882146145,0.0799051741168441,0.1145268778211588,0.7129991115294839,0.0103605389184842,0.0661744679198482,0.0502446780039165,0.0020724411092101,0.0344143296576064,0.1760860805628563,0.5355376881552728,0.1245130977050832,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,2,2.212602898,2751.0000030946553
6282,0.5740538267890385,0.9378634356831584,0.0257606049209208,0.0307408034128674,0.4412528608080083,0.0567332980364574,0.1357305027802894,0.0385936691145792,0.3490767545571867,0.5697482146431684,0.0307410671113289,0.8311706891410477,0.7078558325233596,0.3592180570791141,0.166998935994491,0.8698211634652643,0.0136280779575596,0.4660927195538876,0.0268960686769274,0.1194707132414817,0.8558116224958454,0.0,0.0504025339275764,0.0268512759476997,0.0345428495674741,0.0,0.2040017873378138,0.4879583160662872,0.0726691003658652,CCN(CC)C(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,0,4.573583714,7.9999999978178895
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6309,0.4428692775009573,0.7640744589420851,0.0979552247669193,0.2581835531642205,0.6148498272802551,0.1823182312710592,0.0118645482754463,0.1306633093298877,0.3489977063684683,0.4511064122574723,0.100926335904124,1.0,0.5892537280286697,0.3565893113043165,0.2023198898867312,0.9465216027202344,0.072902887579015,0.3741230649525117,0.088874122232,0.1039553957653398,0.8561641953530502,0.0771960042136293,0.1000470235778966,0.3780681830958833,0.4398163432741108,0.0243772373758378,0.0349051975603923,0.4879678275499701,0.0,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,3,2.115678396,5000.000000928452
6310,0.6024053626946413,0.7299283911801056,0.0294463469189809,0.2959328647005523,0.445878163768124,0.0247454898138484,0.0109446292605929,0.0231794526531862,0.3491524207644084,0.3932102663696827,0.0090066018551187,1.0,0.6445499730909815,0.3572658008473713,0.255429693380153,0.9501225083116908,0.0,0.538036170053617,0.0267164742012535,0.024338748829441,0.8556575810401457,0.0155408083777263,0.0313840722454741,0.14222146705484,0.0256924896526316,0.0139625960406593,0.0348072471059738,0.4876938960607142,0.2062436457682986,O=C(N=NC1C=CC(=NO)C=C1)c1ccccc1,1,3.382467322,100.00000000364501
6311,0.5743379292355828,0.7832277851957965,0.0295967853678813,0.2979897039886571,0.5568448636294856,0.0474487740986997,0.0142935425795559,0.0481037571343072,0.3488748453536416,0.4138378389206099,9.134120781371808e-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)c4c56,3,1.825650481,6250.999996931549
6312,0.5764390772853216,0.9412354970367828,0.0504166749143886,0.0315732846046459,0.503914146649458,0.0562704109817062,0.1359127690644674,0.0379666919429526,0.3467643579906187,0.448198965544035,0.0277482026646801,1.0,0.7360881710027887,0.3572646730072989,0.2387633358435338,0.8463979833787892,0.0218604181972291,0.4098811572022608,0.0487527163664445,0.0498191036720149,0.8566631551525722,0.0240856681335875,0.0634634347796919,0.1075153561432264,0.079828248546726,0.0091875655461438,0.174549960801784,0.487871096649657,0.2006347880849781,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,3,1.686496844,7499.99999511494
6313,0.5777628669379544,0.726504057087955,0.0249054811061184,0.3795606335678922,0.2934762985034055,0.0,0.0008022592018295,0.0252890177748546,0.3252525390911234,0.3590189862374822,9.134120781371808e-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,2,1.465413836,3839.999999693952
6314,0.3447332252291857,0.7148673976223818,0.0,0.2971793173571093,0.2987700250050758,0.0,0.0660688105630159,6.257541731269304e-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)c1,2,2.269702061,789.9999996978162
6315,0.6153759313910323,0.7638768716428426,0.0579188028266592,0.3098728970616333,0.5574612119352308,0.0,0.0119535628536732,0.0407063917541088,0.3413711553842496,0.3924035226973901,0.038731355634728,1.0,0.596147120078746,0.3565303768034202,0.2589980622698996,0.9465566479159084,0.0,0.4990634268358694,0.0525493435821913,0.0982545778717313,0.8556981829486545,0.0575206656761191,0.0733574625232159,0.3442913393836287,0.135836931736086,0.0225693006450814,0.0199145664416327,0.52040704151584,0.4184297023756836,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N=[N+]=[N-])nc2ncnn12,1,3.163828014,300.00000011369036
6316,0.5760722370725213,0.9363755302677266,0.0200676973020051,0.1151584191795065,0.3864730455339341,0.0238309007783555,0.1357757263060091,0.0283840736353523,0.3490167554838423,0.48182584319319,0.0275291355380874,1.0,0.7392339036357792,0.3612106134998125,0.2009156758472894,0.8479937191620687,0.006048062309157,0.5454689901370264,0.0363822488820243,0.0530769922007292,0.8568392540384664,0.0261477517557235,0.0382863156939529,0.0081642084934678,0.0048356959214902,0.1412399180149476,0.1745148510794129,0.4876759228231461,0.1849760135455455,CNC(=O)O/N=C1/SCSC1(C)C,0,5.517,0.6699647479719716
6317,0.5764971598229798,0.7692635229669534,0.0136067618123874,0.3179638109888009,0.4278474245452887,0.0,0.0100463395234391,0.009549401089319,0.3490963042549609,0.4141310829786958,0.0504321221210816,1.0,0.5588815494874508,0.3580264972347688,0.1897953086554488,0.9541499936314912,0.0,0.4658140206231276,0.0123453242578258,0.074157852501456,0.8556884941626142,0.0319587559042828,0.0200597438581251,0.096454331666643,0.0925901242724322,0.0067764592917951,0.0348054066736621,0.4880198918518798,0.1663265832149019,CCc1c(C)nc2cc(C)cc(C)n2c1=O,2,2.158933134,1499.9999994891152
6318,0.5732479096333576,0.9410157070859582,0.0398345177062095,0.0322111166451442,0.4277723800141221,0.0447245990415352,0.1359166168600689,0.0183364193511609,0.345760338107347,0.4526437828130802,0.0073150520623366,1.0,0.7224374636548666,0.3559443649171737,0.26610927057703,0.8461917523046988,0.0100431069485116,0.5648131766263135,0.0391515956969163,0.0720077784848557,0.8550257009039001,0.0264879877125316,0.0358118349402554,0.143364772834196,0.088255949006193,0.0097704595929938,0.1745516905617434,0.4879444016380668,0.0695836340035395,Nc1ccc(S(=O)(=O)O)c2cccc(O)c12,3,1.5857639769999998,6209.999996039382
6319,0.5815767312375055,0.9378660476596375,0.0347987885745956,0.0307400737528454,0.4800700281849283,0.0570518982362036,0.1357305445266015,0.0292683085586946,0.3472522543624255,0.5706074157928948,0.0363932117000443,0.8203971611232196,0.768002309568207,0.3574391950483864,0.2286954321771567,0.8698213883895897,0.0233259439804955,0.4691475546176001,0.035096352436199,0.0530777646239325,0.995201644426244,0.0094099417609976,0.0628220962884225,0.0980704381740469,0.0157216964767621,0.0060459814369954,0.2040105827628772,0.4852841294959577,0.0573053941937877,CC(Cl)COP(=O)(OCC(C)Cl)Oc1ccc([N+](=O)[O-])cc1,1,3.332661417,173.00000007272502
6320,0.4410126239826091,0.937858676113238,0.0109622122369801,0.0212423097514366,0.3957895078976673,0.0335766908642588,0.1429069473867614,0.0317299171390496,0.3516074174411102,0.4282906058183801,0.0307410671113289,0.8884159724453061,0.6494652553544398,0.3637467136989142,0.150686706737187,0.8269887968288928,0.006668792743928,0.5355943670908545,0.034083439593398,0.0251673370741379,0.8539663141407112,0.0,0.0391600468790172,,,0.0,0.1748349775839719,0.488269745192693,0.0,CCOP(=S)(OCC)OCCSCC,0,4.537138797,7.500000004339156
6321,0.5742431465118141,0.7480136652534832,0.0239395079079158,0.3109207476953516,0.5637883398804586,0.058740198971799,0.0109493754336438,0.0641664784155421,0.3490904400728229,0.4125055254014093,0.0701231771308342,1.0,0.5458071045227721,0.3574254654015114,0.156740408175046,0.9508880011706778,0.0,0.3789902013584333,0.0217201558880048,0.0838023212225456,0.8557332631143002,0.0222733964948232,0.0470758875779518,0.2835839611194006,0.0540734768014467,0.0112819549522427,0.0348166879275232,0.4879947328014291,0.0780708741532037,CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cc(OCC)ccc2OCC)cc1,2,2.3070081630000003,2400.0000013317645
6322,0.4413919528069854,0.511897066525484,0.0067578534808685,0.2995355703332203,0.364918723312859,0.0118621935246749,0.0070679739015703,0.0064171610508044,0.3417789599896296,0.3118288044217141,0.0955782338862133,1.0,0.4219174326533594,0.3610192135241674,0.1005285666929681,0.9684849471960392,0.0,0.5330615379478578,0.0061313553995079,0.0280895348853616,0.8546093684784261,0.0,0.0056714157940759,,,0.0,0.0348049545694836,0.4880212464722923,0.0,CCCCCCCCCCC=O,3,1.435254948,6251.000003562802
6323,0.4422727575606846,0.7405844173236257,0.0104119242265286,0.2772764099837217,0.4629996208735824,0.0235816948864559,0.0112588370392171,0.0060968568336358,0.3490924793540977,0.3977014480722154,0.0978045206639859,1.0,0.4579877125762187,0.3569947306862206,0.1424154694817049,0.9487804733432254,0.0,0.4437918412699905,0.0094466694204486,0.0,0.8566129543662316,0.01366484520812,0.0126229984054164,0.1707421135040397,0.0803187759551967,0.0052359735152472,0.0348393400753918,0.4879542660488802,0.0,CCCC(CCC)C(=O)Oc1cc(C(C)C)ccc1C,2,1.897501418,3500.0000023052717
6324,0.4414126727804353,0.7299359461442942,0.0147667214315406,0.2921077157122296,0.3568538620714233,0.0244962839219488,0.0660244267178742,0.0170148908880378,0.3490449493705895,0.3542857523909818,9.134120781371808e-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)cc1,1,2.870238462,230.0000000975435
6325,0.5732584473552136,0.7466804084398584,0.0311249232961855,0.2962686924073802,0.48220869206796,0.0471633897729119,0.066109250102434,0.0122564220680477,0.3472378481860027,0.4688066727769013,9.134120781371808e-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,2,2.159061626,2499.9999983920334
6326,0.4422739116258212,0.7461010784833308,0.0227755893822126,0.2841952208322745,0.5263430729919528,0.0371303743192227,0.0660276596835107,0.0164210811358595,0.3473127777974348,0.4266289903683188,0.1709065241485393,1.0,0.4928867825667025,0.3570687957145521,0.1416574983275318,0.9490112520042694,0.0119837555257806,0.5870136931111076,0.0206641403710421,0.0,0.855659733994449,0.0128886858791925,0.0231279011148638,0.1647097276741397,0.0654095241471157,0.0052359735152472,0.2040017895957503,0.4879407596347457,0.0,CCCCCCCCCCCCCCCCCC(O)c1ccc(C(=O)O)c(Cl)c1,3,1.929,5005.449518629397
6327,0.4422538184042446,0.7399403419062835,0.0147667214315406,0.1184294163193051,0.3863726190490115,0.0244962839219488,0.1356454002489108,0.0170744426346019,0.3473208179649963,0.4090774087338664,0.0073150520623366,1.0,0.7629751460720374,0.3574677932492287,0.3338168651647373,0.8493233209358512,0.0059250464290919,0.5828317663204812,0.0224852283543758,0.0433893516920389,0.855654011262241,0.0161929921688284,0.0296126917232252,0.0985631253538551,0.0326348087563877,0.0052359735152472,0.2040105772447557,0.4879530154375371,0.0,O=C(O)CSc1cc(Cl)ccc1Cl,2,2.096190775,1899.9999986402966
6328,0.5735984329939263,0.7057373102079894,0.004762564579663,0.2752507053222373,0.4107233417543544,0.0,0.0074315051362296,0.0127861782699873,0.3524355927589882,0.2225982459658948,0.1147100698346901,1.0,0.4076663490888221,0.3607560463726503,0.0947914111148791,0.96726266225989,0.0,0.6516956904688498,0.0043210430847147,0.0264315859727644,0.5704820644239855,0.0063445084526332,0.0067466533277718,0.1002128326964506,0.0048356959214902,0.0222143542724669,0.0174591982299486,0.5356919842589496,0.0846621475595852,CCCCC(CC)CNC1CCCCC1,2,2.4738322530000003,710.000000657618
6329,0.5769659325297225,0.7516259152927062,0.0094182386824758,0.2714024588879223,0.3867126544616545,0.0,0.0660665147205349,0.0054981931034343,0.325345949469453,0.3338345009282255,0.0277167561625098,1.0,0.6085938997069869,0.3570053136367324,0.2751735797934901,0.948732892627746,0.0053372199503231,0.5084506054293243,0.0085451051525655,0.0500623355591832,0.7230437377037544,0.0161929921688284,0.0172411248008445,0.1157223413934134,0.0456588129002588,0.0052359735152472,0.2040105720331604,0.5348787937017236,0.0818956352929729,Cc1c(Cl)cccc1CC(Cl)C#N,2,2.330606525,999.999999650187
6330,0.5747155547583425,0.7319169515747884,0.0198697519745046,0.1140521345264059,0.4268178104640293,0.0244962839219488,0.1358733114959749,0.0162971983125401,0.3473411657958411,0.407130638686349,0.0095658209163945,1.0,0.746654059321751,0.3572659940212519,0.3099805044051114,0.8450805037737362,0.0059250464290919,0.5521218484289954,0.0281711894542123,0.069848017225219,0.8556544734105818,0.0284743688347848,0.0307492572215859,0.1476100325940546,0.0444136909186394,0.0268168667868385,0.2040017869171271,0.4879528954255514,0.0802438443461613,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,2,2.47491866,849.9999992105337
6331,0.996982077853583,0.9389156514354368,0.0338961578811932,0.2544771331142902,0.5784870567571961,0.1240570061114391,0.0111906699855226,0.0307886021084729,0.3253474666792775,0.5461039949761636,0.0567656856925115,1.0,0.6968479947308664,0.3572319487541837,0.2530280618181965,0.9499383850057282,0.0533514189952339,0.4114868462048077,0.0307537580144034,0.0509198608394165,0.9970846379884346,0.1311589052827075,0.0712615323899016,0.2698459227335757,0.1178751661590699,0.154796493679799,0.0609034947576546,0.41303347801535,0.0286725611846114,CC1(C)C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,3,1.858492282,7500.000001030649
6332,0.5753341535498528,0.9423362422433972,0.0389041746669569,0.0312138365163943,0.5416119575782788,0.0678472201805934,0.1359441830624277,0.0516029582787145,0.3467886358862513,0.4548040351711166,0.0073150520623366,1.0,0.7858082420147419,0.3585249699955192,0.2795919275856951,0.8448894152468519,0.015812355888072,0.3844239989836586,0.0484509976473123,0.0890451754217988,0.8558336116987246,0.0636941775740833,0.0790807609700849,0.1783855783035253,0.1551911520138619,0.0703372926726708,0.2040017991513555,0.487926303019445,0.1347213020996054,COCCOC=C1OC2=C(C(=O)N1c1ccccn1)N(C)S(=O)(=O)c1cc(Cl)sc12,0,4.194910068,29.999999993168107
6333,0.9956565358912804,0.7627418499043447,0.0264930026326728,0.2998839167473416,0.5160259169209702,0.0581684344319301,0.0115291967843342,0.0312718087564073,0.3252475723706714,0.4183980907707242,0.0379892600421372,1.0,0.6685971920943358,0.3565861388946549,0.2615388803602298,0.9468295829347252,0.0175008525875077,0.3943554688423638,0.0240369246241985,0.0753008393668669,0.9951937553486068,0.0830298569744543,0.0455341508212831,0.2775152700367875,0.1754299968755504,0.0382630308947428,0.0608287903740913,0.413259477196119,0.1077399619614192,C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,3,1.67435524,7500.000008617961
6334,0.6057107370276056,0.7396000574098541,0.0239909736930659,0.2753414899918602,0.3988677720924883,0.0,0.135572999178236,0.0052864772844416,0.347321578211878,0.3470500965338925,9.134120781371808e-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)c1,0,5.396419055,0.9999999999641965
6335,0.5815883503150532,0.9412070673740888,0.0401195589778103,0.0315773637152366,0.5132920880333651,0.0330073162949964,0.1359127960745809,0.0135489019484856,0.3465390113683914,0.4575331102313492,0.0073150520623366,1.0,0.6961324133122943,0.3574102329381742,0.2686356108401944,0.8463987005646275,0.0148357820103616,0.525230205451497,0.0394102117418867,0.0763007491107044,0.9952017304568368,0.0233630321466182,0.0508063563765182,0.2056662220347218,0.0447012572688559,0.0191985695559065,0.1745499611096037,0.4852859666386382,0.1471109963694172,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1,3,1.817299515,5625.999995069791
6336,0.5769769688988895,0.9368642880535994,0.0107009244046794,0.2591278641329169,0.5072574092189571,0.0,0.0126055910768698,0.0248638098914518,0.3254012589648009,0.3380490825386601,0.0664126991678798,1.0,0.4627072200521429,0.3558345550366892,0.1842110484959124,0.943144971506608,0.0053748415262029,0.5034959844949088,0.0097088773549325,0.0,0.7231023668452993,0.02720462478391,0.0130669972243899,0.2308467042045497,0.0349164124699611,0.0284891197810459,0.0177829692066982,0.5348755789895049,0.0983847836928084,CC(C)=CCC(C#N)(CCN1CCCC1)c1cccc2ccccc12,1,2.9197199030000003,399.99999982749335
6337,0.5732449672182016,0.7283897890248371,0.0263188107444723,0.2861962092513988,0.3568538620714234,0.0252681807945478,0.0109467995242699,0.0170027960624057,0.3525897083166951,0.337344959456319,0.0090982735100735,1.0,0.6031889676445242,0.357234543092859,0.1772298937866642,0.9499416897460564,0.0060587090966886,0.6199695390170099,0.0238788814856054,0.0286317194552897,0.7122151449855749,0.0115556796277628,0.0172815153220846,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0347445987023777,0.4882607851405652,0.0969873809142091,NCC(O)c1ccc(O)cc1,2,2.147778402,1090.0000010755145
6338,0.9970854934146988,0.9670026846989648,0.0365565430828005,0.0306599356007646,0.5773258142177912,0.1205873770927958,0.4200408672618627,0.0507405690581477,0.3454708162346893,0.5371357785961945,0.0655063086724496,1.0,0.7963330874175649,0.3569870710643771,0.2538628561790619,0.8448132443601347,0.0561090767197836,0.5107139746165625,0.036177511179756,0.1164372854602106,0.9971753477297336,0.0260908480812527,0.0884571209145336,0.1989017573357253,0.1374398354306389,0.0104719470304945,0.999956375267116,0.4130334780153508,0.0659960633164621,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,2,2.2899684280000003,3500.0000009113983
6339,0.5736097384113299,0.7574609014350238,0.0195292860112037,0.2922818219051232,0.513083311441517,0.0244962839219488,0.0661594793356675,0.0111961671869409,0.3491128094510408,0.3965545187324436,9.134120781371808e-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,3,1.830514448,6309.999996786096
6340,0.5747330146278522,0.7548014102070109,0.0130089669233357,0.1126336688636327,0.3772417391716931,0.0,0.1358737742353831,0.0051008047451051,0.3490421454982114,0.4327469317333939,0.0205244918101572,1.0,0.6528116424533453,0.3569663791986501,0.2482083139629373,0.8449743303190457,0.0,0.5555377880371042,0.021946444927354,0.0,0.8556550037055366,0.0427852443336963,0.0192863768266623,0.0703616016236294,0.071686106072974,0.0292856956108535,0.1745125513238959,0.4880200549238798,0.1051892374499978,Cc1cc(C)c2[nH]c(=O)sc2c1,2,1.788061776,2919.999997272448
6341,0.4436357291979231,0.9585423290088878,0.051303469981591,0.235638918831232,0.5841396057421602,0.0849038642348394,0.0107085407268825,0.063583577957876,0.3489862201354144,0.4556559391418421,0.1778502676054641,1.0,0.5264136173004651,0.35797205376025,0.167658306214779,0.9535702483783852,0.036037748638625,0.4043895692552139,0.0465472962051686,0.0502281502322774,0.8577952360283833,0.1279148873720783,0.0496256154634614,0.3625574253253228,0.1825746166160175,0.0879451026389722,0.0348951815588165,0.4877436588571057,0.0,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,1,3.976626689,55.99999998308147
6342,0.1791876965915286,0.7269823833588641,0.0,0.2189568819050021,0.3727659846859448,0.0,0.2092902848737301,0.0200898374679131,0.3525744731870965,0.2560952814805272,0.0498835235246994,1.0,0.5686047385017109,0.3603646727643169,0.2601471346932296,0.964448373185855,0.0,0.7071209557474923,0.0,0.0866709893375894,0.4436460843750716,0.0154168328399009,0.0231026617544729,0.110242465987109,0.0426752498792811,0.0148095695149779,0.5909227410560763,0.7907752869806837,0.0,BrCC(Br)C1CCC(Br)C(Br)C1,2,2.123384909,3219.9999965870265
6343,0.1359943066357314,0.9379162951728623,0.0,0.2558281435956531,0.3466779896766206,0.0,0.0101738463447003,6.257541731269304e-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,2,1.453057022,4800.000001098252
6344,0.5765212174531633,0.7523273988177985,0.0231833567568637,0.3312891207145132,0.4347420890126405,0.0235816948864559,0.0089379445834135,0.0497493894565741,0.3490180818016285,0.4652927229346937,0.0205244918101572,1.0,0.6280851379079555,0.3589792003851714,0.1602231242842401,0.9587640139300064,0.006048062309157,0.4788675486918595,0.0210341049909304,0.1725757124167082,0.8566313719955179,0.0160413042753415,0.0391332500390008,,0.0668855020008918,0.0027206916466479,0.0348394778426166,0.4879537916555779,0.2957074377735814,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,1,3.222911982,142.62500012641655
6345,0.5742293250257433,0.9417898981592004,0.0762683346859597,0.0320240709504436,0.6361488938168487,0.1089056163300579,0.1360001608715304,0.0577918756023724,0.3449565404411355,0.4579146708649325,0.0615103368535179,1.0,0.6624107705554437,0.3567595945603427,0.2471057181666654,0.8461016402711307,0.0406953898266971,0.1363742534142757,0.0782277617140496,0.2173665092438295,0.994896901212697,0.0470312383246462,0.0924485406099209,0.6377811856348562,0.1726189899573703,0.0294198992632292,0.1745704962309365,0.4878236837962112,0.0532044254787654,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-])cc1,2,2.582574665,2000.0000011895677
6346,0.4423195097578549,0.7078329905953467,0.0220748629228607,0.2979800627766656,0.5044851980354824,0.0479352866455109,0.0074475788255877,0.0379741615474521,0.3491180005627377,0.3904961593112846,0.1618995918462795,1.0,0.4605344185908996,0.3608992607762856,0.1059586134954024,0.967907280797747,0.0,0.413214987475489,0.0200283759271564,0.0280895348853616,0.8565342617535034,0.0,0.0246269801956024,0.0429654616034116,,0.0,0.0348433453048853,0.487931051740522,0.0,CCCCCCCCCCCCCCCCCC(=O)OCCOCCO,3,1.571231195,9999.999991264296
6347,0.574240191154874,0.7457264625479479,0.0116946099487321,0.1139402154403185,0.4476086239360571,0.0235816948864559,0.1357758795915821,0.036546715915767,0.3490461651111424,0.4635728099753014,0.0248157503545588,1.0,0.645006422164617,0.357263024832972,0.2111760060322245,0.8479693145605242,0.0,0.4607856805819873,0.0287854025610172,0.1341369953708216,0.8566278379444394,0.0230747869691176,0.0324821837750399,0.1136389732357751,0.0599266313583953,0.1214751522087383,0.17451485481276,0.4879539419154293,0.068887490533587,CC1CSC(c2ccccc2OC(=O)N(C)C)S1,1,3.306299393,140.00000010956066
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6349,0.4424264443445878,0.9378639277834478,0.0213741364635087,0.0212425318285529,0.4201744452447546,0.0571583857507147,0.1429065954242678,0.0266416410887282,0.3489902926301139,0.4688954290103447,0.0307410671113289,0.872618344154207,0.671189199053493,0.3592305469396435,0.171387099024213,0.8269888414446335,0.01259383917302,0.409452138385718,0.0344426285447459,0.0516521273234071,0.8565771100293159,0.0,0.0445495354396101,0.0268512759476997,0.0072535438822354,0.0,0.1748346619655802,0.4879120527699512,0.0,CCOP(=S)(OCC)OC(C)=CC(=O)OC,0,6.2824456920000005,0.14000000014553324
6350,0.5780888484183058,0.7395543008394676,0.0351907203230467,0.1180085791239373,0.432027809207628,0.0,0.1356450760143919,0.0357193148016986,0.3252486974332176,0.3793515242595432,0.0187967514220974,1.0,0.6345445907613163,0.3603924784213808,0.1866252612641215,0.8493953339766721,0.0,0.5504023468801745,0.0410157863544117,0.1347077983773881,0.7250143868326485,0.0125062767852494,0.0449572011729601,0.0582796613527574,0.0125204055490876,0.0119920762480387,0.174501695592559,0.5347344605193416,0.4238474327100266,CN/C(=N\C#N)NCCSCc1nc[nH]c1C,3,1.526936883,7499.999993882262
6351,0.442271275241352,0.9361806432493956,0.0227755893822126,0.2654675230983351,0.4237685293677677,0.0371303743192227,0.0113251695846509,0.0164210811358595,0.3472628433358812,0.3947402799165097,0.0576803150518898,1.0,0.5163809902731549,0.3569495293181071,0.1677935690507648,0.9485542304605096,0.0059250464290919,0.5803930192542335,0.0206641403710421,0.0280895348853616,0.8556543679245493,0.0132021622020601,0.0171417205308901,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.0348401258556315,0.4879408854715569,0.0,CC(C)(C)c1cc(CCC(=O)O)ccc1O,2,2.250085058,1249.7499996751126
6352,0.5747148629073686,0.7581352523972741,0.0247748371899681,0.3143611248811475,0.3880025945940061,0.0369876821563288,0.0102050401598491,0.0226122170210689,0.3524355298335331,0.3635266354260509,0.0298059722986869,1.0,0.6118244193791298,0.3578674205184546,0.172074851789214,0.9531919333019572,0.0,0.4937889256861026,0.0224780445753488,0.1068908201428659,0.8532285535613234,0.0166750357136659,0.0244630828710317,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.0347656015083069,0.4881916572281262,0.095827665797065,COCc1c(CO)cnc(C)c1O,2,1.930503603,2150.0000015875203
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6379,0.5761080239822898,0.7271047793907993,0.0282824283932777,0.1191408791355955,0.508921590914967,0.0474125956648115,0.1356753075603721,0.0528022411408464,0.3488762722793963,0.4924051816750047,0.039656327758634,1.0,0.6796947881318871,0.3572735663534626,0.1916642038194753,0.8490255345364376,0.006048062309157,0.4099190641078793,0.0438354196224923,0.1411784236275175,0.8570600745428903,0.0063445084526332,0.0582986550869473,0.1007783658966914,0.0154160811267991,0.0069812980203296,0.1745115390003034,0.4876527462418663,0.1513514623345125,CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ON=C(C)SC,1,3.083044151,330.0000003194283
6380,0.4551348378131681,0.9361853074521256,0.0219244244739602,0.2682700465366598,0.4439210373750012,0.0725542136234295,0.0063730695586886,0.0176128876886432,0.3524455411886521,0.339550873035794,0.1154323868284035,1.0,0.5372881108321136,0.3617191615576777,0.1227423945211071,0.971733916869328,0.0172326094655455,0.5892977263907966,0.0198918841256442,0.0842686046560849,0.8687142130641704,0.0,0.0397616930931031,,,0.0,0.035658555718187,0.4829448009939501,0.0,CCC1(C)OOC(C)(CC)OOC(C)(CC)OO1,2,1.982636149,2751.0000007072017
6381,0.5742366894262785,0.7033803512482313,0.0080405392030721,0.4333088398579973,0.204328640270571,0.0118621935246749,0.0004436066727669,0.025744462666291,0.3417757361965308,0.38624239475541,9.134120781371808e-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,2,1.386766416,2999.9999980472703
6382,0.5750393792973856,0.7456341481144684,0.0202102179378055,0.1172908314121074,0.4270425366424512,0.0360730931208359,0.135645123923911,0.0309933736906458,0.3524445039597937,0.4427819915713866,0.0081126287146047,1.0,0.6714246438759431,0.3572617027822786,0.2193845365395718,0.8493907527997876,0.0,0.4606029556727996,0.0274240764354088,0.0803379388413939,0.8540200897008188,0.0188198835219952,0.0319914159250932,0.11085000041942,0.0456588129002588,0.0217539019827372,0.1745016958976016,0.4881584551085071,0.0723075502076832,C/N=C(\O)Oc1ccccc1C1OCCS1,1,3.630747412,56.00000001700865
6383,0.4414170996245221,0.9365780890228348,0.0067578534808685,0.2573420880117422,0.340581398112223,0.0118621935246749,0.0660252379142208,0.0053620662121454,0.3473508059225596,0.3424417017405557,0.0576803150518898,1.0,0.5410864721038947,0.3599081335287101,0.1586390828119554,0.9629056290423272,0.0,0.5485451423387512,0.0061313553995079,0.0236892679203112,0.85564104801208,0.0122566491390155,0.0112604672274099,0.0238880993846071,,0.0192381951286237,0.204001782562991,0.4880212097421668,0.0,CC1(C(=O)Cl)CCCCC1,2,2.164471824,1100.0000007033448
6384,0.5738307603511943,0.7137898675814782,0.0266949068667234,0.3557282333798198,0.4118309635837889,0.0354438884111308,0.0106906138991599,0.0193180064461744,0.3472703587696595,0.4636440206082302,0.0103079165089854,1.0,0.6550746187436824,0.3574388087696015,0.204347302695981,0.9509911434871524,0.006048062309157,0.4620373520351218,0.0242201109893859,0.0860024547050709,0.8566709188888031,0.0103605389184842,0.0307551298423697,0.0933149577029018,0.024323623532864,0.0060459814369954,0.0348440340327018,0.487912410157711,0.1594260132044681,CNC(=O)Oc1ccc(NC(C)=O)cc1,2,2.418695682,794.0000007762807
6385,0.5815759864670691,0.9378647541315988,0.0280409350937271,0.0212424431143184,0.4444906487425835,0.0457574845886798,0.1429066255147651,0.0183970731864513,0.3472969943458048,0.4692682507544296,0.0205244918101572,0.8711686723817782,0.7534041766086805,0.3574391950545696,0.2182347991408048,0.8269888356576235,0.0115556003608853,0.448004231843801,0.0404913704854438,0.1047298919473396,0.9952013632757576,0.0094099417609976,0.0510603706358633,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1748346632505542,0.4852853602511294,0.070031427805784,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,0,4.68613705,6.0000000023797915
6386,0.9965238185216024,0.9361529558005774,0.022569726241612,0.2754043486395037,0.500671892948102,0.056168752374829,0.0109856140371793,0.0275127443998297,0.3472767703255026,0.465304608616512,0.0194215811479027,1.0,0.7316073995502733,0.357249524889917,0.2678696391247981,0.9501034068691298,0.0116527067245972,0.4092203912036627,0.0204773621163412,0.0271096853185327,0.9966185554354028,0.0511720060777569,0.0506918759876729,0.1822487331793951,0.0707766221510598,0.0212463502905193,0.0608763486970043,0.4131882595570691,0.168232774205778,CC(=O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.525414124,1000.000000855217
6387,0.5732446757507323,0.7069564899053765,0.0250677962746689,0.3177712049272141,0.238286411496581,0.0244962839219488,0.0051034320239886,0.017874965327617,0.3473440797742157,0.3962696263014236,0.0095658209163945,1.0,0.6504507444933588,0.36259046927638,0.1249685719867877,0.975854343279926,0.0059250464290919,0.5806965550931382,0.0227438443993462,0.0286317194552897,0.8556535117101611,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.034838526614767,0.4879530214474193,0.1757265965606763,NCCC(=O)O,3,1.1538989590000002,6250.9999961091025
6388,0.4394239574079581,0.727958413689237,0.008008867950672,0.2923157916594254,0.3203385613453064,0.0126340903972739,0.0109437700819762,0.0052246875684245,0.3530655754008465,0.2985865203956985,0.0193148488112453,1.0,0.4817984274499101,0.3572416225249241,0.1798932246084694,0.950014565642676,0.0,0.6095587982208852,0.0072663924857671,0.0,0.7113058392718541,0.0051802694592421,0.0056610714241297,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0347353353566221,0.4883122870825547,0.0,CC(O)c1ccccc1,1,2.446472472,437.0000002652102
6389,0.9956565447501686,0.9379292088605288,0.0160810784061442,0.2581023829019525,0.5253559993500408,0.0345867395454742,0.0109957137841393,0.0603406563003182,0.3488683251733749,0.3487751130674225,0.0942769192323467,1.0,0.5574893499957512,0.3572292742255609,0.1616004165045627,0.9499262259453132,0.0,0.5219755606523758,0.0145902552037499,0.1377812575107438,0.9951928593617796,0.0278541768540748,0.0324056509721167,0.1784648923431699,0.01864013231114,0.0354204492012401,0.0608287890412862,0.4132595200388161,0.0997509783284509,CCC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,2,2.697326602,780.0000000462837
6390,0.5815894828601371,0.7645039728163963,0.0439478216116708,0.2810925700013132,0.5761598666741056,0.0593441834973329,0.0115221002938339,0.0486508741503674,0.3472101048793708,0.43493273995195,0.0668701238854647,1.0,0.604562877699918,0.3570341020665882,0.2096462867034266,0.9490465830988736,0.0226109287573403,0.4095345332211266,0.0398735654891255,0.1601875297292687,0.9952025048615452,0.0400469644983332,0.0569286162984563,0.3496015137897335,0.2452888673003746,0.0310038508439382,0.0349654682008566,0.4852838945580396,0.1058949698708512,COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,1,3.761278048,87.60000006149086
6391,0.5737015919568476,0.9363706429776462,0.0151744888061917,0.2617511269561542,0.434823892933696,0.0235816948864559,0.0660273434900737,0.0133465268276579,0.3489990681971719,0.4638144085056607,0.0482058353433089,1.0,0.6052389467210577,0.3571312027343511,0.1829786150828297,0.9493386386364996,0.006048062309157,0.4642347014645218,0.0137677125051633,0.0308318529378149,0.856616499516575,0.0132021622020601,0.0244308204804752,0.0891310126809923,0.0380193254137702,0.0052359735152472,0.204001785010333,0.4879539576359454,0.0679796605773221,CCC(C)(C)c1ccc(Cl)c(OC(=O)NC)c1,1,3.532745888,75.00000005246314
6392,0.4433888512805939,0.9378649573562604,0.0385439141709059,0.0307405404692171,0.4606923538755233,0.0920344942846944,0.1357304938311141,0.0398631104787915,0.3488292422830082,0.5701544335149629,0.029998971518738,0.8219466480740668,0.6331476607690122,0.359233494005453,0.1699863440525394,0.8698213586450502,0.0259880043592713,0.405907240158042,0.0384942799159497,0.0,0.8570312379052619,0.0,0.0567560830593828,0.0563401561376464,0.017271424783737,0.0,0.165082191561243,0.4878586846792282,0.0,CCOP(=O)(OCC)O/C(=C/C(=O)OC)CC(=O)OC,0,5.191,1.9984642876416319
6393,0.4410601059550398,0.937865150540114,0.0200914507413052,0.0212415893071162,0.4633027790165461,0.0448406769379447,0.1429070688425433,0.024346341920933,0.3515657402968993,0.4689937779351537,0.0466971620818418,0.8739561866251406,0.658803794882041,0.3574605674637157,0.1907808788541097,0.8269887697909258,0.0177617848837727,0.266804227268954,0.0332788563423788,0.0516521273234071,0.994884399756425,0.0094099417609976,0.0458184508026658,0.0722094974064672,0.0048356959214902,0.0060459814369954,0.1748349935193041,0.4882139370990307,0.0,CCCOP(=S)(OCCC)Oc1ccc([S+](C)[O-])cc1,1,3.827905347,50.0000000519184
6394,0.576967357700543,0.9381362909247112,0.0234842336546645,0.2004779602518596,0.5379072204698223,0.0353011962482369,0.2094117616948319,0.013142693834675,0.3253532521484384,0.4090998270180017,0.039816217876037,1.0,0.6644311291294711,0.357231950963537,0.2941527550777434,0.949938393169278,0.0081856160876601,0.4115090827014074,0.0213070885939548,0.024338748829441,0.8565732013029996,0.1927923731728784,0.0477182696646669,0.2160607681019586,0.1180908552464368,0.3297989338343259,0.5909250834185037,0.4879393803287128,0.0363154131885966,CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,1,3.827,99.04459677328468
6395,0.5761635726043439,0.7514829316149315,0.017826956194699,0.3339766859322566,0.4792133301462299,0.0118621935246749,0.0113312197569975,0.0232939717985347,0.3491764275082418,0.4079809902999698,9.134120781371808e-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=Cc1ccccc1,1,2.924748325,325.0000001952436
6396,0.5736026208002418,0.9379222558842089,0.004762564579663,0.2564790121822836,0.5298471666103342,0.0,0.0114863208274127,6.257541731269304e-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)cc1,3,1.720058922,7499.999991806784
6397,0.5741484391550984,0.9363848694680564,0.0184524634296007,0.2687135167829977,0.4922504812363749,0.0354438884111308,0.066027478465694,0.0246666554867382,0.3489027407909325,0.3934772504918922,0.0287893285198262,1.0,0.6226645262972679,0.357009892449218,0.251851866550255,0.9487856725794926,0.0055595223406923,0.3962141928678382,0.0167417970223235,0.1014821512705185,0.8558763842460829,0.0413904346504916,0.0314281783189381,0.2122882368768787,0.0903420413050468,0.0137655952637177,0.2040017873776996,0.4879711634421948,0.0578756606763064,CN1C(=O)C(C)(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc21,2,1.97416022,3500.0000005459015
6398,0.576557423924865,0.9366240203057956,0.0785367881391159,0.253701732863591,0.6509030227906332,0.1330009476102445,0.0127950983896539,0.0857687318236655,0.3471133147736254,0.4532475110634236,0.1366076330233378,1.0,0.5920873190531228,0.3557248006867047,0.1981019823001827,0.942621935926994,0.0767108288216462,0.4122059132198333,0.0712559041683877,0.294633414730738,0.8568351200464358,0.1222130409700297,0.0889323191455925,0.4064021433770748,0.7375693642394329,0.0388511409255852,0.0348833695618059,0.4878904953618668,0.0708334005945014,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,2,2.351294271,3499.9999993897077
6399,0.4429402457902247,0.935646533908614,0.0312357726795858,0.2540218690931979,0.5796385643641739,0.0707450846593678,0.0079119900429247,0.0382018140883105,0.3488704733455971,0.3987788229562072,0.24939619600128,1.0,0.468176431419672,0.3604892757602149,0.1157848611275924,0.9658267593210444,0.0053748415262029,0.4109667507527978,0.0283400082613458,0.0842686046560849,0.8571534856478129,0.0,0.0375547895074013,0.1579806545474942,0.0072535438822354,0.0,0.0348766872218941,0.4878635337449282,0.0,CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC,2,2.3046873480000003,2751.0000009338505
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6414,0.5740461911339978,0.7293444247976306,0.0173004216235475,0.3181550958405029,0.4002274828068927,0.0252681807945478,0.0109616703704645,0.0369763886866273,0.3524258177424201,0.3038826160153472,0.0103079165089854,1.0,0.5535942112678396,0.3572083966374945,0.1532897580197094,0.9498990394635994,0.0,0.4788596445846757,0.0156965571739013,0.0821443723099485,0.7128642842767642,0.0115556796277628,0.0186952708293841,0.090748093934562,0.0072535438822354,0.0060459814369954,0.0347445376888532,0.488260854919894,0.097742126272793,Cc1cccc(N(CCO)CCO)c1,2,1.799256039,3100.0000034915515
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6420,0.5732574281880185,0.9356631634655228,0.0207129990696569,0.2625016316752558,0.3732486192499462,0.0235816948864559,0.0116524218079797,0.0118841591262726,0.3254015976308284,0.4643424617671115,0.055728576460387,1.0,0.5839218488785554,0.3564581189852997,0.1673346376696563,0.9461742816402188,0.0116075846498494,0.4451322897812889,0.0187927659345198,0.0,0.8566123383535009,0.0109890109890109,0.0178082062197575,0.0215423486219559,,0.0192381951286237,0.0348394408579975,0.4879539097484665,0.0884501331374901,C#CC1(OC(N)=O)CCCCC1,1,2.703429058,331.0000003585609
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6476,0.4422730810198114,0.7078686151886407,0.0104119242265286,0.2839650044201423,0.562648274453407,0.0235816948864559,0.0080295969364855,0.0127756549743119,0.3490966387662435,0.3899678496424047,0.2960264989515936,1.0,0.4043877071119988,0.3607148089576058,0.0985350180417249,0.96701006587923,0.0,0.4102292186209726,0.0094466694204486,0.0280895348853616,0.8565194100810719,0.0,0.0124555913096486,0.081893997502387,0.0008533581037924,0.0,0.0348393842570482,0.4879540189901772,0.0,CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C,2,2.267155515,2750.999997748139
6477,0.5753527384553829,0.9379920796870684,0.0224034521665116,0.2289932869118915,0.5473372890859565,0.0353011962482369,0.2091796160202659,0.0544191194613033,0.3491159103738424,0.4255342550404542,0.0362203979819495,1.0,0.620172696864258,0.356418033144757,0.2222916396873603,0.9460169388976036,0.0055595223406923,0.4151120167207879,0.0203265027567751,0.2914819623721786,0.8565445479760213,0.0847893050265009,0.0459292737445496,0.3142204677486876,0.1288999514902183,0.0431445361627811,0.5908965446537678,0.4879383902747711,0.1277559694447496,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,2,2.608558311,1193.000001091174
6478,0.4413919138621525,0.710770128382626,0.0067578534808685,0.3581436375484129,0.3385720945021622,0.0118621935246749,0.0111531715164759,0.0064171610508044,0.3417805914484818,0.3432613595161593,9.134120781371808e-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=Cc1ccccc1,2,1.774753628,2219.999998614692
6479,0.3445524107993247,0.7034271902041888,0.0,0.2234354236137907,0.238286411496581,0.0,0.2091794087427428,0.0049422934716967,0.3523845443101597,0.2712587347063858,0.0174308309060331,1.0,0.6335518595653682,0.3597850602483945,0.2440702965843851,0.961764884546278,0.0,0.6876686823646299,0.0,0.0453328778181221,0.4585336901997116,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.5908965414096642,0.789765182097512,0.0,CC(Br)C=CCl,1,3.35980729,74.00000007999675
6480,0.5762361822753299,0.939892493271476,0.0083374571943229,0.0178832178142482,0.3581555629610714,0.0,0.1429919718792772,0.0284556520791003,0.3503908815729786,0.3553244847798313,9.134120781371808e-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)n1ccnc1,0,5.446417031,0.7499999997577332
6481,0.5742748982015315,0.7731638309020614,0.0667709178724836,0.2183149652130264,0.5482304284137378,0.0978424435249015,0.4201127088151908,0.0834059725500679,0.3468366475285772,0.3964213634868646,0.0657420298527717,1.0,0.7511351364456588,0.3572205575506786,0.2561551952976872,0.8652743103816135,0.0428378387108608,0.5093900042878768,0.0605808085343294,0.0914111896735886,0.8560368191846048,0.0334329433986469,0.0852607152947387,0.0333324298221287,0.3673722522402899,0.0091010705223466,0.9999738188537428,0.4879708533399209,0.1189761367775642,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,3,1.5961014969999998,20000.00001616018
6482,0.5741449326753296,0.7268792828802721,0.0080405392030721,0.3097466542874121,0.2764992474443263,0.0118621935246749,0.0058179601182406,0.0247276830001629,0.3491357894269352,0.331329597004299,0.0190403006249754,1.0,0.5811395614472971,0.3620259227374074,0.1366835041471545,0.9732415076694356,0.0,0.4930338896758054,0.0072951276018749,0.0875531072784663,0.8556503347989894,0.0103605389184842,0.012609828316037,0.0243960032341917,,0.024231960453892,0.0348051125583871,0.4880208873156548,0.1841174381987498,CN1CCCC1=O,2,1.380163054,4131.000001740584
6483,0.5818421415326254,0.7357143936184368,0.0512163740374908,0.3376885021746224,0.4130110551518017,0.036223780973517,0.0109255782141283,0.0159878580114019,0.3468508420700087,0.4771025748667139,9.134120781371808e-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-])c1,2,2.227646106,1249.999998997449
6484,0.5761499337818481,0.7297815907218351,0.0114887468081315,0.2992831840796697,0.357177034134059,0.0,0.0660245028860697,0.0243878064247644,0.3528797993434706,0.350412256715145,0.0103079165089854,1.0,0.6422901554085036,0.3596631994773033,0.2006640738682965,0.9622699802178786,0.0,0.4793847125478855,0.0104236633681147,0.1131121400236036,0.720119418537835,0.0154168328399009,0.0256850998473897,0.0268512759476997,0.0217606316467063,0.0031415841091483,0.2040017827793342,0.5352267795474535,0.3397275629524069,Cc1cc(N(C)C)nc(Cl)n1,0,5.13768572,1.2499999996579128
6485,0.4422942097325586,0.7365669964839477,0.0140659949721886,0.2754748939935267,0.4124460304333615,0.0353011962482369,0.0077273295357858,0.0256248614226001,0.3491358440163102,0.4029529551134552,0.0769038226553214,1.0,0.493610492413112,0.3619090230040936,0.1234526549726167,0.9728122690765144,0.0,0.4106815852126342,0.0127619834413893,0.0289035036829259,0.8565355423146751,0.0400439384668734,0.0189566271945355,0.0831677466793561,0.0345428495674741,0.038106979964555,0.0348412807112809,0.48793960253865,0.0,CCCCOC(=O)C1CC1OCCCC,0,3.950821062,24.00000000411162
6486,0.5736008995214765,0.9366393014927734,0.0115204180605316,0.262867917896504,0.3578868585962171,0.0118621935246749,0.0075699036018003,0.0171072045712229,0.3491057313739685,0.3029405269332614,0.0762529319390908,1.0,0.5092282641319439,0.3604252965075527,0.1187203278604878,0.9656233254304536,0.0,0.5212020631007794,0.0104523984842226,0.1046419747512018,0.8556370486173573,0.0224312247507617,0.012271106198022,0.0258174941318504,,0.0068017291166199,0.0348050381827019,0.4880211578968744,0.1107662687971223,CC1(C)CC(=O)CC(C)(C)N1,2,2.03264394,1439.9999984478513
6487,0.4407135984789818,0.9356428995202392,0.0195767928898038,0.027037850731499,0.4436273926304451,0.0562902203564738,0.6409655502879632,0.0552060443571466,0.3524258177424202,0.5150060437193255,0.0581410671406636,1.0,0.561270375691179,0.362712055440243,0.1366289893137262,0.4909025817706388,0.00873915549145,0.4863095186942072,0.0177618936441514,0.1420554655531944,0.8541664805186548,0.0063445084526332,0.0401546855670792,0.0283822242348565,,0.0074047847574889,0.1399243108700277,0.4881904585567539,0.0,CCO[Si](CCCOCC1CO1)(OCC)OCC,2,2.005211399,2750.9999974371613
6488,0.5742043377321082,0.938980298146629,0.0166313664165957,0.0205623337140723,0.4693520507831714,0.0342466541008474,0.1429085047891135,0.0555301359923598,0.3490736250136719,0.3859187882073475,0.0701231771308342,0.88373862871894,0.6203818195943571,0.3624381255815209,0.1267857568060957,0.8270244170099456,0.0065931490940592,0.4985882131318493,0.0301395449075986,0.0858951583658691,0.8556771196966029,0.0,0.0464615516480418,0.0384639257637056,,0.0,0.1748346426640801,0.4880021360809833,0.1285648153199513,CCCN(CCC)C(=O)CN(CC)P(=S)(OCC)OCC,2,2.211227571,2080.9999997002797
6489,0.574046839423602,0.7525676999752007,0.0158989687048437,0.2695558778845071,0.4815477946615876,0.0468780054471241,0.1358647725071391,0.0582097758990976,0.3491175565027877,0.4185582888658509,9.134120781371808e-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,2,2.379425047,1350.0000009181558
6490,0.5739659363215879,0.7552288161983367,0.0147983926839406,0.1195365250929521,0.4594011904194651,0.0237243870493498,0.1355939436921691,0.0163576130950261,0.3489242325067525,0.4033853358249722,0.0175316273635084,1.0,0.6306314943192556,0.3570662153158421,0.2876781953594198,0.8506989678363076,0.0,0.5498578310153319,0.0225139634704836,0.0214165510182173,0.8558491940952234,0.0669330738463172,0.0261957467465177,0.1880340842140337,0.0767950704575434,0.0315349600564546,0.1745021783039275,0.4879716171930631,0.0734139441710658,Cc1ccc(SN2C(=O)c3ccccc3C2=O)cc1,3,1.726126152,5059.99999624805
6491,0.4407590264078245,0.7051364861109102,0.0109622122369801,0.289102354177214,0.3672562152834038,0.035158504085343,0.0050745149267268,0.0331362619035247,0.3524254255820968,0.3151334366057097,0.0494970273084396,1.0,0.4904793461839067,0.3626915092350112,0.0983189638066513,0.9764614914491032,0.0,0.4929866103778999,0.0099459420628221,0.1148000459341394,0.8540411187136568,0.0,0.0193642924922572,0.032271867664813,,0.0,0.0347886305816833,0.4881476128993398,0.0,CCOCCC(OCC)OCC,2,2.042023927,1600.0000009168612
6492,0.5741380433435472,0.939138918378018,0.0209544923692076,0.2424429495909339,0.4827540592545751,0.0369876821563288,0.0114972126107883,0.0475288508088996,0.3545143926296935,0.3884781952099525,0.0539597144001994,1.0,0.564306816219904,0.3568702981575474,0.204248844154298,0.94816102048395,0.0060587090966886,0.392245952388347,0.019011871194842,0.1003490041253531,0.8537230453721876,0.1035644591718323,0.0261340431095678,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347636286076905,0.4882052405844658,0.0645854410841814,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,1,2.930322416,334.9999999375612
6493,0.5741856518872341,0.9363787715757388,0.0446287535382727,0.1159549979079994,0.499994320382279,0.0482206709712987,0.135645451520767,0.0506014483055273,0.3472122567964752,0.4276210911320873,0.0622045333318389,1.0,0.6875079379080924,0.3572443434682396,0.2164700086939346,0.8493478211699222,0.0344913865073053,0.5215840595549277,0.0495788509545446,0.0207670701090875,0.8560058326846823,0.1349602280765273,0.0499649329206886,0.1038713239578815,0.1392017962204495,0.1427529034332522,0.1745017008399954,0.4879009130742452,0.1571702085245646,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,3,1.543337816,10000.000001312885
6494,0.5732474277160342,0.7402159887317629,0.0183099427938003,0.3360265058189219,0.4029552775040158,0.0126340903972739,0.0116844185568804,0.0052246875684245,0.3543467891412861,0.3565575834956556,9.134120781371808e-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,2,1.913209348,2261.999997628994
6495,0.4424673493072222,0.7105786520456172,0.0177200657178487,0.2813559463858245,0.3723177591406053,0.047020697610018,0.0059584885387965,0.024984252988263,0.347321899857147,0.3959997498362496,0.0677854400992292,1.0,0.5531765686800466,0.3618678995408768,0.1431190509625305,0.9724732681071904,0.006243389911178,0.4399329488006957,0.01607729746233,0.0583792032532485,0.8566442879520716,0.0161929921688284,0.0254047981677874,0.0298114743736508,0.0345428495674741,0.0049365231716593,0.0348508637343864,0.4879354769366016,0.0,CC(=O)OC1CC(C)OC(C)O1,2,1.884725437,2271.500000458946
6496,0.577350317334062,0.7753429601515938,0.0343395554147944,0.3180875186373418,0.4915365124882269,0.0,0.0096690863811058,0.0306054685497257,0.3488937122325433,0.4713332485325243,0.0194060536876056,1.0,0.6509397907395507,0.3583558475635252,0.2084779570194305,0.9556760924432958,0.0,0.4701324908933346,0.031156049639913,0.2017782348785644,0.8559167633408326,0.0529147704337998,0.0534449248039853,0.1086431462199534,0.0480065095257009,0.0185227550538547,0.0348156087832125,0.4879707581801618,0.3413469261435305,Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O,2,1.929210359,3700.0000004560316
6497,0.5958553957475103,0.762742703939271,0.021120766444308,0.3109218095404644,0.5001655353258304,0.0353011962482369,0.0114072338915016,0.0298497886616729,0.3491344493500099,0.4205629833856943,0.0292568759261472,1.0,0.5872777211369449,0.3568968271215831,0.2158566607017872,0.948451822097416,0.0,0.3949968301283166,0.0191627305544081,0.0,0.8565437011252168,0.0531691666276855,0.0333491000800199,0.226063236353884,0.0703176894610858,0.0233172581661823,0.034841464509796,0.4879384422308848,0.1138100892425998,CCCCOC(=O)c1ccc(-n2nc(OC)c3ccccc32)cc1,2,1.966986025,3500.0000009504683
6498,0.5747154684217068,0.7423841993851351,0.0062511134424671,0.3343595184069748,0.3250882525952105,0.0,0.0114712542596281,0.0051008047451051,0.6253233376627972,0.3367982912660387,9.134120781371808e-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]ccc2c1,2,2.068746,1000.0000001911865
6499,0.5740557703676548,0.7574021939900488,0.0228072606346127,0.2981314235554588,0.4980135279900975,0.0363584774466237,0.0660275021067973,0.0238464449461334,0.3472381251532291,0.3949112633067758,0.0394734512273189,1.0,0.6049905723361243,0.3569947265808148,0.2232323362604534,0.9488607426780052,0.0059250464290919,0.5138664535732338,0.02069287548715,0.127913737243283,0.8558335739676722,0.0269725124676638,0.0304957411508276,0.2569015045395023,0.0866019549429048,0.0112819549522427,0.2040017877525643,0.4879123480224744,0.0583072880380704,Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccc(Cl)cc1,2,2.26010404,1900.0000020911941
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6501,0.4405233007043565,0.9376355424545088,0.00730814149132,0.0192250736461428,0.2707471917108931,0.0223844605761725,0.1429881999917626,0.014436951364793,0.3502677456307357,0.4014507318861651,9.134120781371808e-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,2,2.473249009,540.0000004596556
6502,0.44141221474593,0.936379385755454,0.0147667214315406,0.2593488059782408,0.3581010803915893,0.0244962839219488,0.0084841527825454,0.0172412916764642,0.3490843054517774,0.3077212247119728,0.0586969588307505,1.0,0.4885847442194082,0.3596069283815161,0.1268238219964547,0.9613968697184746,0.0,0.5207581783335928,0.013397747885275,0.0495786693231476,0.8556431971660606,0.0211483615087775,0.0115830782147335,0.0511884289605477,0.0239506741958061,0.0090689721554932,0.0348062942634487,0.4880126699361603,0.0,CC1CC(O)CC(C)(C)C1=O,2,1.754259943,2750.999999681773
6503,0.5815760679961735,0.9390147176503488,0.0274906470832755,0.028254954467406,0.4654159722518822,0.034667437660031,0.1358411519169208,0.0107217545656869,0.3473218909461242,0.4313875538686614,9.134120781371808e-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)cc1,1,3.186186422,202.9999999553843
6504,0.5760772429560685,0.7608514529355515,0.0278034007007264,0.3121344878004726,0.4987430331150533,0.0355312975731362,0.0116963432367008,0.056000477441314,0.3524453890612983,0.3689421852486259,0.0292568759261472,1.0,0.5921265020298454,0.356635648351462,0.1745095132266733,0.9470397315454844,0.0,0.3679884878104004,0.0252258400531599,0.1899763995087768,0.8557377037413754,0.0510863404147639,0.0396619500738986,0.1920753015022999,0.0768312661215753,0.0302472346653074,0.0348116684610897,0.4876950074503857,0.1597674418517098,CCc1oc2ccccc2c1C/C(=N/CCN1CCOCC1)NO,2,2.24161987,1900.000001629277
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6507,0.5732449672211708,0.729020017127508,0.0263188107444723,0.286173632287901,0.356890722850045,0.0252681807945478,0.0109472529969781,0.0170027960624057,0.3525897829955293,0.3391385904739331,0.0090982735100735,1.0,0.6031889676445242,0.3572340306408016,0.1772298937866642,0.9499376067491966,0.0060587090966886,0.6203615814255223,0.0238788814856054,0.0286317194552897,0.7122157829868742,0.0115556796277628,0.0172854029874852,0.1025493948772267,0.0239506741958061,0.0060459814369954,0.0347445995524123,0.4882607839020518,0.0969810387380369,NCC(O)c1cccc(O)c1,1,2.594140293,390.0000003077002
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6509,0.6090262457394091,0.7612692911904823,0.0617945723391199,0.1111575391715147,0.5347120801685062,0.0482206709712987,0.1359761334343466,0.0820616691600214,0.3472303918392441,0.4423519877146996,0.0432136879387662,1.0,0.8153300793342823,0.3587595486076215,0.2801626559509152,0.8440888669134335,0.0289828823135057,0.5287123603216595,0.0843842603401518,0.0503346741482759,0.8560111274345233,0.1038911886438305,0.0982553952689124,0.1090442272558007,0.1465972402154969,0.1102507225058642,0.1745290632118336,0.4879008645242983,0.3544729114446584,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,3,1.657508615,10001.000005216478
6510,0.9958092139582092,0.9596887612261192,0.0423484233654664,0.2288418384926361,0.5685409224025196,0.1052465722117844,0.2091796406255436,0.0594661857529971,0.3468282461097451,0.4108227762037214,0.1135989203084876,1.0,0.6415801066630444,0.3575744946071093,0.2097690261875942,0.9513224700833413,0.0757573364028831,0.4192823880150969,0.0384224421256801,0.1338472739792326,0.9952912110497508,0.0978956937768436,0.0598191088689031,0.2477770927775784,0.1496211464994754,0.0685027643646575,0.5908965452207697,0.4132079073738038,0.0,CC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CC(F)C4=CC(=O)C(Br)=CC4(C)C3(F)C(O)CC21C,3,1.872661199,7499.999993848791
6511,0.573590720220331,0.9412274336315776,0.0365882143352006,0.0315736219631197,0.4129236343472513,0.0334606129678493,0.1359126813158441,0.0270289070953565,0.3468583166968528,0.4125295770009949,0.0175316273635084,1.0,0.7026956106248078,0.3572028954478938,0.1867387805819289,0.8463983768624849,0.0099489743934044,0.5440448459542058,0.0362062462958639,0.0535126528546587,0.8550208157592939,0.0149541498338411,0.0368425795583375,0.0827441123671898,0.0239506741958061,0.0052359735152472,0.1745499557043954,0.4879752152035267,0.1545975506122419,Cc1ccc(N)cc1S(=O)(=O)NCCO,3,1.4128831869999998,8900.000005636686
6512,0.4407134143510589,0.7074329071317572,0.00730814149132,0.288503614482846,0.3004116429590775,0.023439002723562,0.0082156141984727,0.0192702757891084,0.3418404298343979,0.3338504947367809,0.0285963292997751,1.0,0.5267123638910837,0.3596916070565493,0.1428510199222161,0.961958498726439,0.0,0.5206518538658933,0.0066306280418814,0.0,0.8540536542475297,0.0146520146520146,0.0131338404688308,0.0329918196889288,0.0072535438822354,0.0134868321177143,0.0347840197127854,0.4882026891917963,0.0,C=CC1OCC(C)O1,2,2.108063081,890.0000000273523
6513,0.5736900533665297,0.504191199226091,0.004762564579663,0.3106672046667029,0.2363822512865371,0.0,0.0059132436545825,0.0138029579361154,0.3524214291955359,0.1889414437951113,0.0292568759261472,1.0,0.4306048670854104,0.361899923556233,0.0698810160371959,0.972843096684902,0.0,0.6546999576685628,0.0043210430847147,0.0,0.569634025912511,0.0,0.0060978524863384,,,0.0,0.0174678964240635,0.5356695810615429,0.1913012503806363,CCCCNC,1,2.317097827,419.9999995252701
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6515,0.5815748946118295,0.7295913683390985,0.0170787228567469,0.291948011285747,0.3569589889387622,0.012180793724421,0.0660244336227792,0.0050394769050991,0.3473550055824271,0.4203836672965778,0.0087677967453481,1.0,0.7409841991595086,0.3572554551716859,0.2763765798406036,0.9501080102172896,0.0048868076169572,0.524386715948721,0.0154954113611465,0.0788013513536746,0.9952007437879506,0.0094099417609976,0.0237765166738215,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.204001781760396,0.4852884772485363,0.1144120837926337,O=[N+]([O-])c1ccc(CCl)cc1,2,1.97703569,1809.0000000414632
6516,0.443203446845321,0.7738025954281783,0.0590668857261624,0.3074542836060965,0.4844069532217248,0.0979851356877953,0.0128177180037801,0.0448481496870526,0.3468505195113082,0.4478251242290423,9.134120781371808e-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)c12,3,1.6081122230000002,7499.999994833236
6517,0.5742289051657352,0.7033547725625754,0.0049367564678635,0.3204370125547278,0.2911396765264202,0.011719501361781,0.0074229090239169,0.032559387698256,0.3417730393368291,0.3197248604256701,9.134120781371808e-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,1,2.865,157.1672273397659
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6520,0.4426381147756013,0.9363655853399216,0.0288327164037292,0.2554786356335128,0.5385295771308399,0.0597974801701858,0.010720133178631,0.035804475323907,0.3488798054541794,0.40110902473596,0.1350418928719373,1.0,0.497534197234954,0.3576020187675075,0.1509773184613158,0.9517809812873402,0.0114335506228915,0.4118301354209412,0.0261597313266643,0.0539789362881981,0.8568713689862627,0.0454146168971577,0.0309820742597959,0.3178126802556736,0.1797805744083055,0.0229363917238736,0.0348606477027326,0.4878635211273882,0.0,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)C21,2,1.975,4433.760687623587
6521,0.093691900729236,0.0,0.0,,,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],3,0.334270107,5563.000000375349
6522,0.5959643730520809,0.7403263353442762,0.0170510105108968,0.1184521444577555,0.506082067912812,0.0,0.1356453612807209,0.0200863685077661,0.3544888022846304,0.3544885253978725,0.0182375323608216,1.0,0.7083383244456497,0.3572739702721503,0.3124121431943218,0.8493769275684963,0.0,0.5045162609835139,0.0245577486036529,0.0691129384217811,0.7337575471535214,0.0338795384133199,0.0518763791105576,0.216933470187305,0.0524684198321776,0.0158705322399236,0.2040193817628294,0.527606035918739,0.2067033060441774,Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1,2,2.167470303,2799.9999980874386
6523,0.4410153421036287,0.7411162365581808,0.0109622122369801,0.0599308584936879,0.5061879420279393,0.0335766908642588,0.1355710361391192,6.257541731269304e-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,2,2.486301086,1150.0000002427246
6524,0.5737014189427352,0.7291020576874964,0.0151744888061917,0.282953681735467,0.4120611760011834,0.0235816948864559,0.0110195040334547,0.0133465268276579,0.3490174613028102,0.4635922522058966,0.038731355634728,1.0,0.5540019670585651,0.3571926183035904,0.1662687204837686,0.9497497519619652,0.006048062309157,0.4619478257997768,0.0137677125051633,0.0308318529378149,0.8566155664489655,0.0094099417609976,0.0185477377189982,0.1130345508493193,0.0349164124699611,0.0060459814369954,0.0348394269351673,0.4879539836239783,0.0770591953704533,CCC(C)c1cccc(OC(=O)NC)c1,0,4.317,9.989476585715298
6525,0.5765180514854935,0.9349749261911612,0.025127179872919,0.2637230267219632,0.4656875260357151,0.0118621935246749,0.0095405430616747,0.0221368770507047,0.3489018904379256,0.4465265906633847,0.0409576424125007,1.0,0.6001295572827821,0.3584701893354604,0.1899349002057547,0.9563959909146916,0.0,0.4698176467692257,0.0227977227420484,0.0806509566098299,0.8558592278142527,0.0276419261339603,0.032630283985711,0.110531509536629,0.0668855020008918,0.0078247811925409,0.034815135619338,0.4879704980347991,0.1956507320345084,Cc1cccc2ncc(C(=O)NCC(C)(C)C)c(=O)n12,1,3.038756826,249.9999999946372
6526,0.5911855348365298,0.7292394122261892,0.0233456719254141,0.2890018127203448,0.4231283608090563,0.0235816948864559,0.0110158388568938,0.0184099615660842,0.3417995485396803,0.4856081391019587,0.0292568759261472,1.0,0.6377172580016683,0.3571897765885904,0.193389515040876,0.9497358757260016,0.006048062309157,0.4638882845147237,0.021181372460983,0.0308318529378149,0.8586429176694875,0.0094099417609976,0.0310364605678519,0.0936921184458006,0.0349164124699611,0.0060459814369954,0.0349032801299647,0.4858756989239526,0.1517068138729143,CC(C)c1cccc(OC(=O)N(C)N=O)c1,1,2.744770054,399.999999696588
6527,0.5751412449398539,0.7478787445171152,0.0441259724064213,0.258124124622361,0.491489446005404,0.0708877768222617,0.0098773388711052,0.0510129669485333,0.3411435619468893,0.4124968618610526,0.0095658209163945,1.0,0.65963845859307,0.358879067020835,0.2221431798616492,0.9579985073440564,0.0235981494225823,0.4122849742955878,0.040035200517232,0.0,0.8570331644028787,0.067371270564244,0.0492850836061601,0.1886841435546355,0.126405677855564,0.0646541118480453,0.0348708885843338,0.4878635251136846,0.1048341196833413,O=C=NCCOC(=O)C1C2C=CC(C2)C1C(=O)OCCN=C=O,3,1.176,21357.887498589247
6528,0.5741970458684971,0.7534601032855925,0.0060452503018666,0.278852090051107,0.4776057916600431,0.0,0.0116049307447325,0.0209273441120488,0.352666757892931,0.3153268420356441,0.0374300409808614,1.0,0.4709416768125661,0.3568649806598526,0.1790519088816571,0.9481842569028448,0.0,0.4727657860086207,0.0054848152870817,0.1102339071953101,0.7127999601489867,0.0201716283463939,0.0133760971134197,0.278558760985624,0.0847490548143754,0.012091962873991,0.0175144772368316,0.5355440655028508,0.1198953288997042,CNCCCC1c2ccccc2CN(C)c2ccccc21,1,2.927973247,331.0000003688206
6529,0.4422706933908371,0.729875366690501,0.0104119242265286,0.3424562941170974,0.4448147097788874,0.0235816948864559,0.0113148945787565,0.0127756549743119,0.3491768832157408,0.4187923111410264,9.134120781371808e-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)c1ccccc1,2,1.7750385359999998,3999.9999971998495
6530,0.44043579752569,0.9378679312666502,0.0164373799956452,0.0157152297066337,0.4204841325206643,0.0336484466498584,0.1437071039532262,0.0279614071966688,0.351558847597113,0.3971945764965106,0.0691880823181922,0.892889461424437,0.6579530445003126,0.3622396627100099,0.1623768081121837,0.8234934406705193,0.0167443155356305,0.2619602992493263,0.0390510227905389,0.0,0.9948839366170515,0.0,0.0453917276868516,0.0105399478433887,0.0036267719411177,0.0,0.1749167237864397,0.488230874568217,0.0,CC[S+]([O-])CSP(=S)(OC(C)C)OC(C)C,0,4.085560278,25.000000003420965
6531,0.5751081194910499,0.7495083866332535,0.0215166570993091,0.2289917109031976,0.4595469652123187,0.0118621935246749,0.2091795455813145,0.0234621376304574,0.34914606861808,0.3779289031787122,9.134120781371808e-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)ccc2N1,2,2.209869564,1950.0000010242504
6532,0.5747427861309811,0.7474554359670893,0.0239315900948158,0.1126677590991201,0.4830614027977113,0.0353011962482369,0.1358735680194744,0.0320626566539712,0.3491092723869608,0.3939058858759313,0.029998971518738,1.0,0.6428269564552999,0.3572457781050754,0.2034003738013977,0.8450401676931668,0.0,0.3761665152317405,0.0318564680950413,0.0529704682847307,0.8556783011655629,0.0397451926813416,0.0386404801931425,0.1310502336775112,0.1090298314855429,0.0350396572529466,0.1745125533645948,0.4880024757683282,0.1137613420825409,CCCNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C,3,1.602621497,7999.999993892205
6533,0.5759138682476237,0.7269674143135122,0.0219006710346602,0.3158627684500579,0.4236193564233017,0.0235816948864559,0.0081642460631309,0.0355006171047073,0.349035281462675,0.4651937712058376,0.0394734512273189,1.0,0.6160470879424007,0.3596723195194215,0.164160701787299,0.9622295546962653,0.006048062309157,0.4787217505327582,0.0198703327885634,0.1412016749089653,0.8566302463768962,0.0144410045370474,0.0325191010516395,0.0606041432926215,0.0345428495674741,0.0031415841091483,0.0348394670899146,0.4879538825350803,0.2362127506209155,CCCc1nc(C)cc(OC(=O)N(C)C)n1,1,3.047812047,200.00000022118485
6534,0.1196079744812892,0.7051392359137633,0.0,0.0376544992560144,0.4195483933177655,0.0,0.1416403609537495,0.0175089963668755,0.3524254231748894,0.2130846267858923,0.0875879453628142,1.0,0.518123823947531,0.3619173411590162,0.139282002816761,0.8323176966765576,0.0,0.6770270713091404,0.0321438192561196,0.0,0.3059247814575288,0.0,0.0273833862601459,,,0.0,0.1747489958660152,0.7932782956839128,0.0,CCCCSP(SCCCC)SCCCC,2,2.361034445,1300.0000002868408
6535,0.4394277947226994,0.7283897890248371,0.008008867950672,0.2829726950042349,0.3568538620714234,0.0126340903972739,0.0110182267774785,0.0052246875684245,0.3525897083166951,0.3312033284090271,0.038731355634728,1.0,0.460981492267459,0.3571910417048354,0.1594635129772204,0.9497375759420962,0.0,0.6099860624466789,0.0072663924857671,0.0,0.7121832768027225,0.0115556796277628,0.0058354640529867,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0347353896753201,0.4883122265095814,0.0,CCC(C)c1ccc(O)cc1,2,1.787564564,2450.0000018411283
6536,0.439427778534154,0.7148673976223818,0.008008867950672,0.298077658434206,0.2987700250050758,0.0126340903972739,0.0660271574974408,0.0052246875684245,0.3545202965712822,0.3435194894130841,9.134120781371808e-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)c1,2,2.353224252,569.999999655794
6537,0.995656071930729,0.7413407245078457,0.0260179338466715,0.3434746381403656,0.3209050782801613,0.0108623524961243,0.0076645672309412,0.0101390340728975,0.3488746520338285,0.4811509007563189,9.134120781371808e-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]1,1,2.752,230.25223308001364
6538,0.5750585634892806,0.7109932591960869,0.0195292860112037,0.357945468814234,0.3708690543713454,0.0247454898138484,0.0111539529116824,0.0112979892194143,0.3490385132339357,0.3750745494368634,9.134120781371808e-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,2,1.88224251,2139.9999977162183
6539,0.4402858740790061,0.9361289884772638,0.0480532077040321,0.2091416217477008,0.3966044376401022,0.0758045423836435,0.2092862708017189,0.0658524888949911,0.3524241761609868,0.3699891322117181,0.0411649676886376,1.0,0.6920215566217425,0.3613740546581305,0.1980598124393267,0.969575974401786,0.0341869648899775,0.6904268401779581,0.0435983549146027,0.0,0.7124866391995417,0.0,0.0452356617293704,0.0233287394257254,0.0575264994862477,0.0,0.5909067982498607,0.4882574952216846,0.0,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Br)Br,2,2.355341671,1500.0000014863247
6540,0.4415777096723541,0.7623085803316884,0.0135157069617371,0.277166605668314,0.5512526423278521,0.0237243870493498,0.0116740078327732,0.011754967018168,0.3488993154304499,0.3736671451717833,0.1561355901006529,1.0,0.4357281478914478,0.3567810927472881,0.1477111806140935,0.9476715343574612,0.0,0.5279400831818404,0.0122627107990158,0.0974394547137827,0.8558258298411495,0.0251343803171769,0.0118710725857609,0.3421214710370926,0.1321310636546828,0.0094468459953054,0.0348148406273392,0.4879715004923493,0.0,CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O,3,1.129018061,33487.00000592986
6541,0.5757539503341895,0.7487892339284936,0.0370434885884518,0.2893152377495176,0.4014298966064102,0.0355865805740247,0.005222420491463,0.0547726984188042,0.3417538382976589,0.4145492535836494,0.0090066018551187,1.0,0.7211313816071981,0.3623226702703558,0.1983815183744741,0.9752263116474026,0.0178468230316647,0.5293610570661509,0.0336093101776189,0.0616637058756298,0.8558970375755736,0.0185823582619016,0.0435363757485518,0.0167642240051569,0.0512502846513989,0.0031415841091483,0.0348246644835919,0.4879705491075636,0.3520920993878485,CN1C(=N)C(NC=O)C(=O)N(C)C1=O,3,1.501114708,6250.999999693393
6542,0.5765184352051522,0.7676418742941814,0.025127179872919,0.3008657550858233,0.4895473700001334,0.0118621935246749,0.0095439718330079,0.0221368770507047,0.3489019634647041,0.4465795734585701,0.0773713700616424,1.0,0.5696532914628082,0.3584701868146293,0.1720913738193508,0.9563959858280404,0.0,0.4698156389113611,0.0227977227420484,0.0806509566098299,0.8558594398504801,0.0276419261339603,0.0327518085052466,0.147437637256988,0.0668855020008918,0.0078247811925409,0.0348151510431582,0.4879704980332818,0.1709264689322529,CCCCCCCCNC(=O)c1cnc2cccc(C)n2c1=O,1,3.100945088,250.00000004603564
6543,0.5735988016683715,0.7403473165801099,0.0280884419723272,0.28604948876189,0.4882952579693449,0.0487071835181099,0.011202447700665,0.0379931683527554,0.3524439428432673,0.3811810800020848,0.0185727532186544,1.0,0.5674396784719453,0.3572280045842609,0.1839246515423927,0.9498883493874556,0.0060587090966886,0.3761199878205681,0.0254844560981304,0.0286317194552897,0.8538078396410371,0.0242446965330293,0.0310187843783507,0.210069509289953,0.0467755371169127,0.0112819549522427,0.0347783593941169,0.488169328730521,0.0546126970994051,COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC,3,1.529893159,9368.999992882762
6544,0.5736024117347538,0.7519389170051236,0.0195292860112037,0.2964935511825819,0.4469689382540762,0.0244962839219488,0.0660274021932093,0.0112589689847476,0.3473389685444482,0.4271447853737763,0.0103079165089854,1.0,0.6349775974714411,0.3571913749167406,0.2608597640024336,0.9497089982731884,0.0059250464290919,0.5861720120344891,0.0177187909699897,0.0468537340731906,0.8556593128330507,0.025602933929826,0.0240760164499116,0.1706095340452776,0.0887901075809749,0.0112819549522427,0.2040017854004155,0.4879528566144147,0.0717091544837971,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,1,3.06563448,225.00000022145701
6545,0.5958569595277734,0.7649311055211215,0.0145885706367901,0.2635807713551513,0.5315971042114935,0.0,0.0120206888645995,0.0397889849328651,0.3548457218798653,0.3468519054023231,0.0454203295042605,1.0,0.512167990599307,0.356420341676154,0.2224180643152388,0.9460344417348462,0.0,0.4890296970333472,0.0132361128571685,0.2087591269628456,0.7345731306543168,0.0888234574089528,0.0284850518774807,0.3801876702379264,0.1717170716369956,0.0498278198685972,0.0187922748342141,0.527605926584304,0.1914922174953407,CN1CC(c2ccn(-c3ccccc3)n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.964358644,399.9999997324641
6546,0.5760721873217569,0.7118847191202025,0.0200676973020051,0.1168135935481565,0.3855337107914307,0.0238309007783555,0.1356888464565951,0.035383175993197,0.3490293505981796,0.4818137146465394,0.0180546558295065,1.0,0.7392339036357792,0.3625005777418523,0.2009156758472894,0.8489015216503871,0.006048062309157,0.5452286918182535,0.0363822488820243,0.1041337306777036,0.8568391115311225,0.0125062767852494,0.0384514487729976,0.0373124423275891,0.011514283189158,0.0471237616372252,0.1745106188259164,0.4876759225297408,0.1854774830948663,CNC(=O)ON=C1CSC(C)CS1,0,4.635481776000001,5.099999995441403
6547,0.4405973613866438,0.7096304691689846,0.0349888160889962,0.0553052961501489,0.4999581363619919,0.0730607752771648,0.1357364718825783,0.0912947041368972,0.3524210606952379,0.2969833363123244,0.1154323868284034,1.0,0.5315570034462445,0.3624232819814237,0.112274064409874,0.8675471075644473,0.0260389815042757,0.4971131911601095,0.0366264973689409,0.0,0.8536803659315614,0.0,0.0437502939564705,0.1241608610336851,0.0383527078529681,0.0,0.1650529032521306,0.4881905103371925,0.0,CC(O)COC(C)CP(CC(C)OCC(C)O)CC(C)OCC(C)O,3,1.4269999999999998,14308.906958111853
6548,0.5742237579871559,0.7109741621409263,0.0689403986618895,0.3188995997724377,0.5046458661211318,0.1214241384113574,0.0041911940243654,0.1211658111980355,0.3468280985021517,0.4235496692717664,9.134120781371808e-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,2,2.025452044,3586.999999298544
6549,0.574960454953082,0.7528690427996217,0.0164136265563451,0.2966830413632905,0.4684874835343973,0.0118621935246749,0.0660678956750276,0.018423908302665,0.349131483454675,0.3776254169754456,9.134120781371808e-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)ccc2N1,2,1.940465255,3499.9999960894424
6550,0.577280080438354,0.7605302941593456,0.048385755854233,0.2810277868697855,0.4820874731618512,0.0471633897729119,0.0660260018732709,0.0462370148921362,0.3488660073149303,0.4437566031961841,0.0192231771562905,1.0,0.7597204712194217,0.3599490991504006,0.2310014793943081,0.9638437593064454,0.0177241211403831,0.4061651069581727,0.0439000736337349,0.0286317194552897,0.8568397448564536,0.0431987056541696,0.0633455056805415,0.0905752948465218,0.0924757164012253,0.0131150648603252,0.2040017872831332,0.4878588210922772,0.2872496329135349,COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC,2,2.076022957,2751.0000016897843
6551,0.5736904793988173,0.7538944505247871,0.004762564579663,0.3178697409704479,0.3908069381597212,0.0,0.0124866458951287,0.0071869615932461,0.3527098940050445,0.324981663169807,0.0097486974477096,1.0,0.4659131556591614,0.3558740846076531,0.2041559693382258,0.9433363661353616,0.0,0.5597721355258096,0.0043210430847147,0.0286317194552897,0.6021951460940478,0.0220989586662641,0.0062400069129459,0.151893754449038,0.0345428495674741,0.0112819549522427,0.017467949928632,0.5356695160600368,0.0903511871916395,CNCc1cccc2ccccc12,1,3.246841093,97.00000007866149
6552,0.9956564734136312,0.9365945551357522,0.0160494071537441,0.2600380679720216,0.5122016456273659,0.0353586364180732,0.0660275516071919,0.0358721178429913,0.3491334201042124,0.3491471478993304,0.0462540967518062,1.0,0.6110876595323417,0.3572025005899561,0.2136012940774372,0.9497012958437973,0.0055595223406923,0.5276859572987357,0.014561520087642,0.1316645232992037,0.9951927084351858,0.037038447682563,0.0309165788166207,0.2127297232221222,0.0241341548584259,0.0242592658094324,0.2040017885920486,0.4132595490564211,0.0534235488182016,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1,3.2917375910000004,191.99999986290734
6553,0.4421602319849369,0.9376490459278404,0.0140659949721886,0.0296963870440168,0.4361191510367074,0.0336788742236962,0.1358046245898196,0.0067999479165594,0.3506182469588191,0.4999010872941938,9.134120781371808e-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)Oc1ccccc1,1,3.0274773510000004,232.999999983034
6554,0.5815747402148832,0.9363558688247852,0.0250875908074189,0.2090938715750624,0.2960039896622891,0.0248148841216949,0.2092862042827629,0.0202743945989633,0.3472854549215067,0.4459860015812577,0.0050455668246433,1.0,0.8694874761104139,0.3639877921375032,0.3286723513410155,0.9799422100356472,0.0147772711857558,0.5196211728246061,0.0227618038469136,0.1393792698571775,0.9952006067910676,0.0,0.0343621142972877,,,0.0,0.5909067966490973,0.4852875138383418,0.1526925946774487,O=[N+]([O-])C(Br)(Br)CO,0,3.932058618,29.099999967617563
6555,0.573883853473508,0.7432893355751846,0.0981571290009699,0.2558322248154904,0.5438650181310546,0.0974143670362197,0.007355158790655,0.1143460905448265,0.3524456214470698,0.3733636575306434,0.1457873100156553,1.0,0.6334029576991784,0.3607122444861118,0.1318137964964541,0.9669695726307264,0.0793851069042302,0.5161110026939404,0.0890573085971874,0.0814948914008186,0.8544316918359643,0.0496467704092079,0.0800681917866481,0.1707830309092207,0.296782206077364,0.0241235612534103,0.0348266393907504,0.4881013797351923,0.178050390040397,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,3,1.812693149,6950.00000532912
6556,0.5748005641049001,0.7612499518326368,0.049842633464637,0.1172272453664406,0.5268079962824161,0.0718023658577546,0.1356845851649377,0.0690774039964961,0.3468393266987035,0.4446061316833748,0.0343765038626496,1.0,0.7438176438611815,0.3586886213411925,0.2554059537353051,0.8492474878805961,0.02904454724793,0.4150483245024453,0.0633968499128966,0.155473905624758,0.8567469579641908,0.0925491508519721,0.0699537987089446,0.1588727490180737,0.1447516150610489,0.082451353572431,0.1745105912050849,0.4878635955000299,0.1404923984018767,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,3,1.413147598,16356.000005664942
6557,0.6027293652752184,0.7663892466001725,0.0586314060056612,0.2964351863652368,0.643407599592397,0.0489925678438977,0.0661518849030532,0.0223297589565691,0.348888853295648,0.4246150510104265,9.134120781371808e-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,3,1.900040635,10000.9999973344
6558,0.5755056456793077,0.7406429605163103,0.0133098438211365,0.2795279931975009,0.499444077380347,0.011719501361781,0.0660275205846918,0.0192565106429134,0.3526824709973462,0.363004857784226,0.0563790003980231,1.0,0.5686481594509397,0.3572592942387193,0.2067207841554461,0.950141837862444,0.0,0.3780064727111564,0.0120759325443149,0.0463115495032625,0.85358979983438,0.0259657824489228,0.0260327920554989,0.2626262714428371,0.0766917088571814,0.0344316258080439,0.2040017876305993,0.4882211061729516,0.1085500835826678,COc1ccc(Cl)cc1N/C(=N/C1CCCCC1)c1ccccc1,2,2.73924947,625.000000130945
6559,0.5732483361424017,0.9414282989958056,0.0533502246679467,0.0320140442638954,0.4578338441028061,0.0641810172885227,0.1359578996126809,0.0262860389827854,0.3449566720023345,0.4616161284864775,0.0145387629168595,1.0,0.7702852447301954,0.3559575702565681,0.2851737311918177,0.846092264975555,0.0298045866342459,0.5612529577230764,0.0544243099082271,0.0471268450854866,0.8553378286844072,0.0242733170746908,0.0538958085944644,0.1444141341499461,0.0823457121221682,0.0097704595929938,0.1745610704566543,0.4878236837945929,0.0585295851691607,Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O,3,1.747096922,5430.0000036943475
6560,0.5741366877785594,0.7585022637162737,0.0012826857222035,0.1139314127149069,0.4504443404083171,0.0,0.1359149168625817,0.0253721997245159,0.3548439377651097,0.3211529645362528,0.0190403006249754,1.0,0.550395435435406,0.3576637569650225,0.2270637975803067,0.8449925737261831,0.0,0.5386704801155465,0.0214507641744939,0.0956853664616024,0.7118195674346414,0.0284743688347848,0.0204533424609248,0.1895417546163597,0.0615483608011545,0.0378182297736064,0.1745215227190524,0.5355624937365828,0.0735058217671578,CN1CCCC(=C(c2cccs2)c2cccs2)C1,3,1.440030163,10000.000003337727
6561,0.4417614870301245,0.7575817577302436,0.0202735604426057,0.2797665076747753,0.5157470970918533,0.0355865805740247,0.0118041851330049,0.0176011628185957,0.3489242325067518,0.4004357429836639,0.0088237253238037,1.0,0.4980564547827265,0.3569723764086799,0.2779870284489699,0.9486961106174662,0.0232287877936034,0.5264313447783069,0.0183940661985237,0.048677497658882,0.8560049254603879,0.065122432438727,0.0179108620069318,0.4015914238122708,0.2335470988592961,0.0394172614791248,0.0348246324436184,0.4879716171930647,0.0,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,0,5.385833446,1.4000000014223355
6562,0.9969814549655572,0.936660236762564,0.0193115461509531,0.2601202154138821,0.5644240918964221,0.0651741149767461,0.0117025703720987,0.025092849587162,0.3524263297306426,0.4681504659070469,0.0387518210879918,1.0,0.6435092420172988,0.3568965706045587,0.2284518074477258,0.9483441403084552,0.0233054134491944,0.5730341454372927,0.0175212370467484,0.0572634389105794,0.9970798613350984,0.0348618080999103,0.0607585436454542,0.2603417587841837,0.0391595095190717,0.0188936919906109,0.0609034167307388,0.4130334295721257,0.1455697315033105,CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1,2,2.641,1130.1897530894933
6563,0.5747609647644938,0.743501807609619,0.0100397870108276,0.1112638514328615,0.4289250417963369,0.011719501361781,0.1359566005378149,0.0360424721528767,0.6253233376627967,0.3581602722677015,0.0064948798985572,1.0,0.6893576500583604,0.3574128357314989,0.2502420685315158,0.8441814184735409,0.0,0.4966619616434563,0.0283400082613458,0.0572634389105794,0.8532398014624416,0.041306921852723,0.0346843300905787,0.094430686230866,0.0274166778706938,0.0514386619148607,0.1745235508980007,0.4882403113407609,0.1677818069701003,c1ccc2sc(SN3CCOCC3)nc2c1,3,1.449234959,8970.000007530625
6564,0.5736096850915431,0.9388624467324408,0.0538688414259981,0.253849533956952,0.567209106921154,0.0953840607442106,0.0106268551775613,0.0595759530530841,0.3467906953923311,0.4256197283427249,0.1162758099860906,1.0,0.5747829947054984,0.3578419832291658,0.1835852694546517,0.952953079621496,0.0646162468427889,0.4143043348388286,0.0488748406099028,0.0886688716211354,0.8571894811032722,0.0182499409778268,0.0546657184449174,0.2786433378743868,0.2129038315776533,0.0037023923787444,0.0348829066380477,0.4878635127851614,0.0348707432043247,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,3,1.700336748,9999.999992752415
6565,0.5740470822641461,0.7562683415899485,0.0270116193907242,0.2712342370405539,0.5525641736553154,0.0596547880072919,0.0120553823645683,0.0494806015380458,0.3491057348771084,0.415781225341637,0.0743011933475881,1.0,0.5562398669791837,0.3564615961973463,0.2040511769734524,0.9461669465521172,0.0,0.3761626356078098,0.0245074621504642,0.1599621025556689,0.8565896922344399,0.0488016964367689,0.0389385802967068,0.4913595541841274,0.2398797015685893,0.0331864450099566,0.034846394858744,0.4879225535343425,0.0447592825959712,COc1cc2c(cc1OC)C1CC(CC3CCCCN31)OC(=O)C=Cc1ccc(O)c-2c1,2,2.639008104,999.9999989022209
6566,0.5745453587848874,0.9349758839601816,0.0359864605395989,0.2695861433060371,0.5158388525130667,0.0480779788084048,0.0109928238464858,0.0604173044046259,0.3472010421653365,0.3935904494046971,0.0785708903718182,1.0,0.5764380456896591,0.3572003917761144,0.1473591058814193,0.9497872539835452,0.0060587090966886,0.3842474716674077,0.0326502756775201,0.1350075442554775,0.8558535604380823,0.011912857576339,0.0443231204351633,0.1608542910305203,0.0707766221510598,0.0052359735152472,0.0348205819451932,0.4879708629081076,0.1405043398710715,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,2,2.24536278,2156.999997583381
6567,0.5747664163888377,0.9349707934160894,0.0,0.2629774900853664,0.2693948746824149,0.011091493833384,0.0660243112707854,0.0385275666362262,0.3524437865333862,0.3700548267904674,9.134120781371808e-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,2,2.31040652,599.999999449539
6568,0.99565667692704,0.7469415479332505,0.0160810784061442,0.2581025840633382,0.5562442380893626,0.0345867395454742,0.011151409611705,0.0422807019871372,0.3488646995232931,0.3520164842859152,0.1039342754722426,1.0,0.5490894931027405,0.3572292727268153,0.1825941163631102,0.9499262192913048,0.0,0.5108742056982083,0.0145902552037499,0.1868936434003521,0.9951931020477618,0.0383756141435038,0.0326396829388493,0.4140907549676187,0.0892897305187653,0.0405316179350968,0.060828795883345,0.4132594863383296,0.0858943490053666,CCC(=O)N(c1ccccc1)C1CCN(CCCC(=O)c2ccc(F)cc2)C2CCCCC21,1,3.11,349.77539825865546
6569,0.5753090186909862,0.7471215480664152,0.0215602050713592,0.112679130707283,0.4761659450391444,0.0235816948864559,0.1358734339071322,0.0376618733307125,0.3491626187868336,0.3914457306294928,0.0103079165089854,1.0,0.662215860498423,0.3574515158380394,0.2221774127854757,0.8450719893504136,0.0,0.4942605512325622,0.0297049262764677,0.0821443723099485,0.855658778455342,0.0393571130168778,0.0403301239028295,0.1352948163126161,0.0654095241471157,0.0459329283512441,0.1745125529478302,0.4880099607835183,0.1873252589262111,Cc1nc(N2CCOCC2)sc1C(=O)Nc1ccccc1,2,2.578906981,799.9999991327991
6570,0.6032124515218811,0.967957126209848,0.0152140778716918,0.2259064865335659,0.4652464926570352,0.0120258360026808,0.0663734261363688,0.0314263549263696,0.3540156187129836,0.4067672591935669,0.0481751110970163,1.0,0.7771454113617993,0.358871305140075,0.3892912770854829,0.9572388815782849,0.0199743354133689,0.2730912788352652,0.0138036314002981,0.0539789362881981,0.9951949080315956,0.2510986509001632,0.0550327156138196,0.0387262411977756,0.1071078164083419,0.1756250977112044,0.2040473383079339,0.4876702082637963,0.1379733189529383,[O-][N+]1=NC2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,5.136,2.7994511253588215
6571,0.5760860800866998,0.726667458832465,0.037126625626002,0.1177097441755345,0.394640585473228,0.0356930943030305,0.1356453348793505,0.0297237083120048,0.3472356205038499,0.4818382816052021,0.0282712311306783,1.0,0.7377269407819909,0.3623734722777846,0.1760372589829293,0.84935353842451,0.0171224566565738,0.5443790074927377,0.0427722203265027,0.0308318529378149,0.8568882972939483,0.0,0.0425604287146312,,0.0305022958324329,0.0,0.17450169652361,0.4876654622818329,0.2452956280974911,CNC(=O)O/N=C(/C)SC(C)C(N)=O,0,3.964,23.82162007880195
6572,0.5756075658481963,0.7657902352081473,0.0072368811734199,0.3141120106632195,0.5525462765993553,0.0113203362782577,0.0129620385034998,0.0455753040305437,0.3524115608133022,0.4461336511198484,0.0103079165089854,1.0,0.4771400952527572,0.3556928327741982,0.202170760700254,0.94246623603908,0.0,0.4636161812040077,0.0065659740306388,0.2167829386923521,0.7127376562618859,0.0385583542635208,0.0200056861541667,0.491888758475739,0.1669699838377231,0.0226724303887331,0.0176509284677041,0.5352094362957498,0.1176780919365325,CCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2ccccc12,2,2.643654149,959.9999999259098
6573,0.574887917760807,0.7310802550910419,0.010206061085928,0.3430402295659512,0.3754419151059954,0.0,0.0107857327376491,0.0101390340728975,0.6189973618104648,0.3259697539026754,9.134120781371808e-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)ccn1,1,2.958119217,171.99999994424178
6574,0.439918282055199,0.937793662201188,0.00365407074566,0.251623304494254,0.3636676774438721,0.011719501361781,0.0082492573895384,0.0113866123664087,0.35298537326073,0.270573599587484,0.0851686593649904,1.0,0.4381044047802315,0.3599111162878923,0.1178610781917557,0.9630750544595882,0.0,0.4950649423554126,0.0033153140209407,0.0,0.8539510346329154,0.1013328850604773,0.0067094678781023,0.0210798956867775,,0.0800591170162729,0.034752648231895,0.4882404478947385,0.0,CC(C)C12CCC(C)(CC1)O2,2,1.696871925,3100.0000025626873
6575,0.5884806126224731,0.7305112893235328,0.0332191848611413,0.2698169115993799,0.4457220924525334,0.0231092936466027,0.1358645042607202,0.0346750477594307,0.3472991841382103,0.5108072939406525,0.0190403006249754,1.0,0.756153344013331,0.3591259008457493,0.231122337751673,0.8453300010777905,0.0048868076169572,0.4417328730210034,0.0416659183563513,0.0572634389105794,0.9952013279847478,0.0338795384133199,0.0511820660854932,0.0763943100938021,0.011975337097903,0.0201448497872134,0.174512158494139,0.485285564037858,0.2845693020099794,O=[N+]([O-])c1ccc(/C=N/NC(=S)N2CCCC2)o1,2,2.5540000000000003,749.2339275162948
6576,0.5742385535021255,0.7260765663362297,0.0080405392030721,0.2994155618620483,0.2406707098182033,0.0118621935246749,0.0660244504206919,0.024689367827632,0.3472496820034602,0.3917454582456185,9.134120781371808e-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,2,2.031570032,1000.0000003248961
6577,0.574417731401492,0.7039060457951587,0.002565371444407,0.3188846843936666,0.2919750110318114,0.0,0.0036027546715373,0.0516986036978472,0.3524190487012365,0.2140891596071731,9.134120781371808e-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,2,2.184422435,759.9999991889414
6578,0.995656803315326,0.9368211182846292,0.0267028246798234,0.2488802853966996,0.5707701079871537,0.0461635487443613,0.011485182297132,0.0610109443853882,0.3490834787680933,0.4312683949515067,0.0848941111787205,1.0,0.5776102737785441,0.3569442488844086,0.1781323592820538,0.9485620067441906,0.0055595223406923,0.4162379947473883,0.0242272947684129,0.1418038277943006,0.99519340185317,0.0638087402462126,0.0454611814798003,0.3315575282481318,0.102029148313168,0.0304625020574032,0.0608288023513549,0.4132594238963667,0.1088017518953238,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,2,2.792075485,800.0000001535461
6579,0.5740571530085148,0.7571081247282488,0.0197034778994041,0.3192068335161867,0.4456394741979711,0.0362157852837298,0.0112057545363024,0.031357845427058,0.3490203389192704,0.3825928998412443,0.0402155468199098,1.0,0.557887419198895,0.3570084444103612,0.1584563030032906,0.9489268038441804,0.0065578958526848,0.5113792052677707,0.0178768341085828,0.0289035036829259,0.8556634393883275,0.01366484520812,0.0252775141290042,0.137435734853554,0.0479013483916122,0.0052359735152472,0.0348089323856073,0.4880040464203095,0.076714447354451,CCOCN(C(=O)CO)c1c(C)cccc1CC,2,2.020026178,2399.9999974101565
6580,0.4413923189077344,0.7311690714319259,0.0067578534808685,0.3421082478409499,0.4029886465326905,0.0118621935246749,0.0117612950392255,0.0064171610508044,0.3418437954435318,0.3518131001764085,9.134120781371808e-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)cc1,2,2.208532409,1127.3750001214432
6581,0.574331711516711,0.7457518548327577,0.0177398602505987,0.3047220368707573,0.5384165950241085,0.0235816948864559,0.0113243072359994,0.0507460803363831,0.3491374279107926,0.3550144291684001,0.0576803150518898,1.0,0.5396941041819051,0.3570284513069567,0.1762455353599495,0.9490205022033998,0.0,0.382110408476487,0.0160952569098974,0.1674973461058896,0.855657373187244,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0289664506554546,0.0348069215098475,0.4880099035143416,0.1359357437866273,CCOc1ccccc1N1CCN(CCCCc2ccc3c(c2)CCC(=O)N3)CC1,2,2.911219418,500.00000003973423
6582,0.5752737011249633,0.9378622719362628,0.0294146756665808,0.0307412395511399,0.4195327243331964,0.0687020052901381,0.1357304643301941,0.0398383361867193,0.3490703400552228,0.5696356952260787,0.0103079165089854,0.8347856058849035,0.6879145278201031,0.3592252120986089,0.1594243776787841,0.8698213791388335,0.0136280779575596,0.4638547518939166,0.0302113826978681,0.1196202392786927,0.8559207030949669,0.0,0.0505015787639464,0.0258174941318504,0.0072535438822354,0.0,0.1650821895664342,0.4876925029982772,0.0795100988166533,CON(C)C(=O)/C=C(\C)OP(=O)(OC)OC,0,5.102418268,2.0000000018389574
6583,0.5764798750077216,0.7523729010941054,0.0194976147588036,0.307039385584195,0.4130825683869545,0.0126340903972739,0.0089969718999858,0.0295499185758762,0.3524271866301545,0.3748551660563124,0.0489479309358998,1.0,0.5668104714479213,0.3589644265163766,0.1424239610519975,0.9586719097187324,0.0,0.4938293111629906,0.0176900558538819,0.1109120065410784,0.7212051945999731,0.0160413042753415,0.0259309623137203,0.0527131645348513,0.0512502846513989,0.0027206916466479,0.0347354648282772,0.488311930590566,0.2514666940246773,CCCCc1c(C)nc(N(C)C)nc1O,2,1.949686841,2349.9999995941325
6584,0.4422700421361503,0.7268814757498098,0.0104119242265286,0.283675085896102,0.4100696414923707,0.0235816948864559,0.0109436160262988,0.0127756549743119,0.349120676069435,0.3924908413480245,0.0394734512273189,1.0,0.4877013888392812,0.3572504139779878,0.1640727619075107,0.950065051096056,0.0,0.4109404164144884,0.0094466694204486,0.0280895348853616,0.8565198975495631,0.0063445084526332,0.0123877463057353,0.0955050666797093,0.0160333704833553,0.0069812980203296,0.0348392842828085,0.4879543236719069,0.0,CCC(C)C(=O)OCCc1ccccc1,3,1.439406386,7500.000000609656
6585,0.4399215025827578,0.7131706069158252,0.00365407074566,0.3613401933702675,0.3888966969920191,0.011719501361781,0.0108947060293431,6.257541731269304e-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)cc1,2,1.77843456,2834.999999991363
6586,0.5744072115127479,0.727210704463785,0.002565371444407,0.0951778581904854,0.3668589356778701,0.0,0.1390932589040548,0.0472017375581406,0.3488637196884473,0.3036227958934502,9.134120781371808e-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,2,1.970236711,2574.999999139156
6587,0.574423572233987,0.7538531779095909,0.0183416140462004,0.3354938477903196,0.4502844945686084,0.0118621935246749,0.011608643957312,0.0061593388539178,0.3473814599000113,0.4007662715090121,9.134120781371808e-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=Cc2ccccc21,2,2.0818251080000003,1957.000000392065
6588,0.5755237429398561,0.9390541039816356,0.0311803479878857,0.2505913185901359,0.4365229500600065,0.0363584774466237,0.0088989512774123,0.0232548731634081,0.3417549979658528,0.4167235011466114,0.0489479309358998,1.0,0.6089273363132055,0.3592118174276263,0.1657624414636081,0.95961305557797,0.0230786374556471,0.5539971471432389,0.0282897218081571,0.0,0.8558360969437083,0.0181218493140371,0.0307814722016624,0.0694631111618223,0.0387730376799495,0.0030418257338603,0.0348171809213484,0.4879709916724345,0.1459654094176393,C=CCC1(C(C)CCC)C(=O)N=C(O)NC1=O,1,3.280190337,124.99999988159949
6589,0.5740462605078533,0.9365588327680092,0.0173004216235475,0.260658981319701,0.4828145789090702,0.0252681807945478,0.0073212000018592,0.0475288508088997,0.3524253903003227,0.2928312727731588,0.1526079886690136,1.0,0.4555867283046106,0.3609492519601259,0.0935382407694696,0.9681588431125706,0.005497857406268,0.5447517470796288,0.0156965571739013,0.0,0.7128601030106262,0.0,0.0184798687625482,,,0.0,0.0347445979546308,0.488260885672006,0.0583937157234376,CCCCCCCCCCCCCCN(CC)C(C)(CO)CO,2,2.341855095,1500.0000006099615
6590,0.5761903439886209,0.7403952615337352,0.01093845879768,0.3191973094827017,0.393379383030526,0.0,0.0109126318120678,0.0242722381087265,0.6254319817375138,0.3245105928961758,0.0097486974477096,1.0,0.5522321173152182,0.3572486777985084,0.2133521261608064,0.950107519197084,0.0,0.503670778701109,0.0099243907257412,0.0821443723099485,0.7179746111838313,0.0378142048725496,0.0211415705392001,0.1124380099961854,0.0239506741958061,0.0234844339889417,0.0176994580152395,0.5352226829797788,0.3061160065944093,c1ccc2c(c1)CN1CCN=C1N2,2,2.284353018,899.9999992402879
6591,0.4413987221027238,0.707028810302436,0.0067578534808685,0.3751616392833622,0.2911396765264202,0.0118621935246749,0.0097499051936928,0.0059087712177403,0.3473348760276572,0.3144394541089649,0.0205244918101572,1.0,0.4803464095786558,0.3583281470153193,0.1582974839272957,0.9552928588675264,0.0,0.5257657114211178,0.0061313553995079,0.0,0.8556381375230893,0.0,0.0056043810552441,0.0233287394257254,,0.0,0.0348050428297346,0.4880212086249105,0.0,C/C=C/C=C/C(C)=O,2,1.959,1210.6208724852875
6592,0.5769962085362963,0.7487562330159014,0.0275302361487757,0.329905978021011,0.4270150115289315,0.0,0.0109285474998743,0.0101390340728975,0.3253629412059115,0.4328080390333871,0.0103079165089854,1.0,0.6202602124181179,0.3572966571115452,0.2733029049924597,0.9504591784478874,0.0,0.5152650745642492,0.0249779996767299,0.1034676713025139,0.8556680585185148,0.0212215737345836,0.0249105115810757,0.1454540179672429,0.0737783374074686,0.0093346703299649,0.0348054056751201,0.4880198652492112,0.2240134083377556,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,1,3.36570187,91.00000008014585
6593,0.4422839413714796,0.9389486003435724,0.0227755893822126,0.2648892665826521,0.4518688449923319,0.0371303743192227,0.0660273813519325,0.0164210811358595,0.3473295050484803,0.4447589235222826,0.0083561779174827,1.0,0.6032112689264494,0.356700895809626,0.3040805634192012,0.94733212309082,0.0114845687697843,0.5888018019842742,0.0206641403710421,0.0706502983327036,0.8556596348879864,0.0745395305332979,0.0231880092831906,0.2045561116344298,0.1003282530013378,0.0334325657901548,0.2040017854433899,0.4879394584080491,0.0,O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21,3,1.416057621,10000.99999933196
6594,0.574133073618303,0.93637894385255,0.0379817494408044,0.1159548938976202,0.5065661360886292,0.0599401723330797,0.1356454615849482,0.0572802464462035,0.3472089419659256,0.4286263963858243,0.0635058479857055,1.0,0.6719716528583881,0.3572192132628347,0.2153909481352134,0.8493477076507979,0.028494342345041,0.391181728609595,0.043548068461414,0.0207670701090875,0.8560463134032072,0.142803674955153,0.0508425276665271,0.1133481126575325,0.1050459118881142,0.1418175868499181,0.1745017013511406,0.4878991662129524,0.1066736750801651,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1,2,2.288604507,1874.9999997145644
6595,0.4411018783163054,0.939888240021694,0.0109622122369801,0.0212422178085865,0.4389770399901026,0.0335766908642588,0.1429066418506701,0.0206073596724051,0.3513566988139982,0.4284295956387685,0.0681714385393314,0.8833867438413213,0.5948580984133808,0.3596549189873582,0.1481884673386778,0.8269885876002855,0.006668792743928,0.532607142672459,0.0249959591242973,0.0622072743309023,0.85400342782772,0.1121218441638065,0.0321314811703361,0.0456037057445697,0.0072535438822354,0.1170662750667576,0.1748346622888836,0.4882527112985819,0.0,COP(=S)(OC)OC1C2(C)CCC(C2)C1(C)C,1,3.0466574580000003,249.99999994830068
6596,0.9956556946390956,0.7132693733191752,0.0151744888061917,0.3361888544284293,0.386361090953538,0.0344440473825803,0.0106895864475872,0.0199684871732826,0.349025784702186,0.4031894438731077,9.134120781371808e-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)cc1,0,4.262882796,10.000000008754643
6597,0.6090296800200352,0.9380086303878864,0.0816722421267245,0.1184552782108125,0.5719770800583971,0.1087900480140835,0.1356453020567258,0.0967053452866898,0.346850788157263,0.4542372732530921,0.0340700170675212,1.0,0.7535883010262809,0.3572013559960443,0.2480607942240314,0.8493923556510866,0.0413151473272297,0.5191375023160675,0.0831881611321635,0.0871028271774041,0.8562988644335143,0.1465903076833475,0.1017850937099583,0.190349712292159,0.1852527105237456,0.0678593417009894,0.1745017066070718,0.4878636935264857,0.2153825801704743,COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21,3,1.716404046,9999.999998567298
6598,0.5760715550434725,0.7117945497900644,0.0200676973020051,0.1165067610585005,0.3555193302593472,0.0238309007783555,0.1357756916229339,0.0294008533014804,0.3490400777139222,0.4818558388811155,9.134120781371808e-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=C1SCCS1,0,4.8067789780000005,2.99999999700954
6599,0.4400425670374315,0.935423904887099,0.00365407074566,0.2659791808679966,0.3673302281002547,0.011719501361781,0.0096116265400373,0.0129117818656008,0.3418317766344274,0.2681094677579593,0.0579548632381597,1.0,0.4323979238298481,0.3585024551538215,0.1156962358123661,0.9561866675340696,0.0,0.4927335185772701,0.0033153140209407,0.0311036371654511,0.8535842074552492,0.0,0.0061419923850685,0.0220629595605014,,0.0,0.0347571466468169,0.4882213297755909,0.0,C=CC(C)(CCC=C(C)C)OC,3,1.35097124,7499.999999192805
6600,0.5747185134975596,0.7619419297850843,0.0062511134424671,0.3195160086796822,0.3940710157801932,0.0,0.0123479420062845,0.0051008047451051,0.6253480245510402,0.3575998199087781,9.134120781371808e-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]c1ccccc12,3,1.348203581,7499.999996146484
6601,0.5737017844090662,0.9352091135298064,0.0224826302975118,0.2731990023369252,0.4276262963135446,0.047020697610018,0.0107027377517979,0.0191966309181015,0.3490167655912672,0.4648478279375961,0.0290638767060961,1.0,0.6278189788561824,0.3574375166155569,0.2035089470702378,0.9508634331375332,0.0117922654643389,0.4187047197752618,0.0203983405470447,0.0914111896735886,0.8566864830436771,0.0514704013165773,0.0320456950063109,0.0664144256040311,0.0456588129002588,0.0191901754672374,0.0348454592166187,0.4879216542349115,0.0723168448630238,CNC(=O)Oc1cccc2c1OC(C)(C)O2,1,3.3710250630000003,94.99999998825471
6602,0.5742606662589769,0.9390347010991794,0.0719016607612977,0.2495526285126706,0.5523360124602968,0.0987570325603943,0.0117692734096568,0.0743833663559061,0.3489088181900633,0.4330808111663946,0.0452273302842094,1.0,0.6336886891466541,0.3566578396567124,0.2158540572947967,0.947087427572889,0.0744116354329642,0.5300838112953246,0.0652358973437976,0.0761597813331232,0.8560133697907466,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0201101714389705,0.034844239572999,0.4879714848151791,0.0729925394743049,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]12,2,2.47172188,1499.9999995386397
6603,0.4426023817007496,0.7085597083252055,0.0208238484530572,0.275390072581326,0.5240992027237775,0.0471633897729119,0.0076743071096867,0.0254887345313112,0.348870471669881,0.3932960798525037,0.1830748380412138,1.0,0.457335488103924,0.3607710614201104,0.1110952734859395,0.9672644656544256,0.0,0.4098289944711163,0.0188933388408972,0.0561790697707233,0.856833192676643,0.0,0.0249393211966008,0.1663161307922931,0.0123601527643702,0.0,0.0348578545041807,0.4878635274685107,0.0,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,2,2.176096521,2751.000001810308
6604,0.4402576431192271,0.7402812256819483,0.00730814149132,0.3275943670846321,0.3875411587317853,0.023439002723562,0.0110098933940702,0.014436951364793,0.341774788066401,0.380206862280618,0.0095658209163945,1.0,0.5055086404785324,0.3572009690713493,0.1794735031880835,0.9497578572825386,0.0,0.3761217220237796,0.0066306280418814,0.0,0.8538059616098761,0.0126890169052664,0.0125935819073217,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347676469164922,0.4881693287305206,0.0,C=CCc1ccc(OC)c(OC)c1,2,2.253378456,994.5000007720321
6605,0.4423434204311711,0.9379385544094236,0.0156139274332429,0.2565364315496155,0.5211644375875865,0.0345101948086376,0.011139569881548,0.0060968568336358,0.349142737716526,0.4000099465598259,0.0776459182479123,1.0,0.4858625087281469,0.357231385054045,0.1916040378385011,0.9499700788321168,0.0,0.3663821477506355,0.0141664122411594,0.0524282837148027,0.8565635344518059,0.1508345448415031,0.0193566928263576,0.2637048190807756,0.0771232744034252,0.1806047473305007,0.0348443764366355,0.4879116662477225,0.0,CC1(C)C(C=C2CCCC2)C1C(=O)OCc1coc(Cc2ccccc2)c1,1,3.762339111,62.99999994658196
6606,0.6057667596093219,0.7122210607099078,0.0110691027138304,0.2187808456045773,0.371413791999727,0.0,0.4200407968043618,0.0193747825076058,0.3529466513999674,0.3255528003171201,9.134120781371808e-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)cc1,2,2.681,573.4288505038822
6607,0.6024020632051268,0.7132555210353956,0.0280963597854272,0.3561479229914253,0.4252229987745918,0.0126340903972739,0.0109029311470764,0.0052246875684245,0.3544952100728736,0.3510393069654719,9.134120781371808e-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)cc1,2,2.039,1949.255076111161
6608,0.5754635386780691,0.742686038740515,0.0264613313802727,0.2833144754292172,0.5603259399300462,0.0697623676465452,0.0108221011046697,0.0730576441473334,0.3488890775377377,0.5027653233338103,0.0959333974815129,1.0,0.5829713623563751,0.3574079151534251,0.1737063372376494,0.9509706127974528,0.0,0.4961819061490134,0.0240081895080907,0.106155529247865,0.8558755465014501,0.0496535492017971,0.0544108021043744,0.2827859837798613,0.0667792653270041,0.0253380445351907,0.0348213744405303,0.487970876596412,0.1624947904574546,CC1COCC(C)N1C(=O)C[n+]1ccc(-c2cc[n+](CC(=O)N3C(C)COCC3C)cc2)cc1,1,3.1329813360000003,344.9999996828615
6609,0.5740452181102425,0.7635794730797377,0.0085908272135236,0.3047954938859791,0.5532585715928913,0.023439002723562,0.0124548989331861,0.0387297960058681,0.352722416658217,0.3500785554274651,0.0379892600421372,1.0,0.4954976730674883,0.3562469059665637,0.2063003583050811,0.9451476267893922,0.0,0.3750405446402889,0.0077944002442484,0.0286317194552897,0.853761265446874,0.0453941662638755,0.0203497919424179,0.4660901168067187,0.145213076251479,0.0422721469179956,0.034764927322588,0.4881801319082375,0.0425649253115261,COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1,1,3.148966103,302.0000002674041
6610,0.5765876242268606,0.7565402416324516,0.0393990379857083,0.3188421253080193,0.4824275864437747,0.023439002723562,0.0110395431888289,0.0387621823722447,0.3524371352619329,0.387339852255319,0.0095658209163945,1.0,0.6241966835184398,0.3571770073833265,0.1811272904641748,0.9496813956413662,0.0,0.3775508028511903,0.0357464844381386,0.1412016749089653,0.853760562378782,0.0293733126218162,0.04435304700548,0.1464529436568605,0.0983885863805949,0.0076760701868949,0.0347669551933953,0.4881716524209473,0.2712580718167475,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C,2,2.335218892,1401.9999987976557
6611,0.5760812489248963,0.7408089969584419,0.0123517884360339,0.1202112096923694,0.5026145929281735,0.0,0.135542155408461,0.0358305658007794,0.3544765179975279,0.3274862713789161,0.0409576424125007,1.0,0.5550587106056545,0.3569962914970477,0.1913321007425115,0.8521854411313287,0.0,0.5197842334241916,0.0202941757511538,0.0616637058756298,0.7157821135710971,0.0323859843376568,0.0340159504782597,0.1458122708391479,0.0417504605456483,0.0104719470304945,0.1745026603887615,0.5352145214824773,0.2065353716252703,Cc1ccc(N=CN(C)SN(C)C=Nc2ccc(C)cc2C)c(C)c1,1,3.0725231610000003,299.9999999726356
6612,0.4434576843042324,0.9399121837754856,0.0244779191987173,0.032036198770562,0.457951069159025,0.0546149223323305,0.1359277686442942,0.0279331560078012,0.3457108672644702,0.4552780322561672,0.0480128361232578,1.0,0.6105987896843181,0.3571329521755378,0.1901922718019231,0.846022461749235,0.0100431069485116,0.4103390939192409,0.0252186562741329,0.0532422525123669,0.8556187121567621,0.0602060205901922,0.0382050616480984,0.0933149577029018,0.0406773778846502,0.0280842084494424,0.174551464788164,0.4879170647255918,0.0,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,2,1.950796711,3206.9999989819335
6613,0.34476455205558,0.4913623220961189,0.0,0.2862495355014232,0.1572283478293697,0.0,0.0660754928650817,0.011950590455684,0.352017521867157,0.2384585617502347,9.134120781371808e-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,2,2.13512168,725.0000000835863
6614,0.4399148097686378,0.5227235397501653,0.00365407074566,0.3426909378640342,0.2904098105702824,0.011719501361781,0.0086847194658612,0.0067413735579888,0.3522974648430796,0.3157812025125929,0.0205244918101572,1.0,0.463089744505385,0.3592882896407623,0.1282523216128264,0.960013596187244,0.0,0.3782693371831099,0.0033153140209407,0.0,0.8533593829080904,0.0,0.0064627936413905,,,0.0,0.0347525881300121,0.4882404112645457,0.0,C/C=C/CO/C=C/C,3,1.251,6293.387356751428
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6666,0.4414177893313589,0.706963054539253,0.0067578534808685,0.2970455007401458,0.4571758178609632,0.0118621935246749,0.0660254425867167,0.0053620662121454,0.3473329839778817,0.3360135658945216,0.1618995918462795,1.0,0.4491357599858417,0.3608994690756468,0.1128631529197842,0.9679057226470844,0.0,0.5483056206678858,0.0061313553995079,0.0280895348853616,0.8556368567141379,0.0,0.0112374275954221,0.0303714376059328,,0.0,0.2040017863412148,0.4880211301237852,0.0,CCCCCCCCCCCCCCCCCC(=O)Cl,3,1.659239616,6639.000003142399
6667,0.4413990987622165,0.7386238351260073,0.0067578534808685,0.2608721158616936,0.3825506319167973,0.0118621935246749,0.0082248582361468,0.0059087712177403,0.347275232086316,0.2935821803803268,0.079597656839415,1.0,0.4180255570060848,0.35989631750092,0.1000616093512354,0.9629233023677602,0.0,0.5193308285612723,0.0061313553995079,0.0258894014028364,0.8556382879048318,0.0,0.0055919584427771,0.0488379495220399,0.0575264994862477,0.0,0.03480505533428,0.4880211672460161,0.0,CCCCC(C)C(C)C(C)C(C)=O,3,1.33769612,8469.999999024278
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6669,0.5753080094197178,0.7455989499548268,0.0352738573605969,0.3421317983814496,0.3401581854073326,0.0244962839219488,0.0066189214239272,0.0213354276403325,0.3473626057639628,0.455939357907523,9.134120781371808e-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,2,1.7038802480000002,2750.999999029242
6670,0.4422689199908804,0.7078236168640933,0.0104119242265286,0.316153133785139,0.2924617834393019,0.0235816948864559,0.0059516338569679,0.0127756549743119,0.3491315204871862,0.3894327658566102,0.0394734512273189,1.0,0.5048191033865701,0.3618631354379555,0.1143505040082547,0.9724236869635152,0.0,0.4098539512557699,0.0094466694204486,0.0280895348853616,0.8565170842907908,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392498408837,0.4879544263864575,0.0,CCCC(=O)OCC,3,1.065013176,10001.000001822813
6671,0.6024186133379283,0.7517755812018941,0.0213701775569587,0.2989361297446636,0.4114310882039949,0.0,0.0112042828045046,0.0256227673606933,0.352778236789225,0.3249712979612242,0.0298055055200924,1.0,0.5355493326061087,0.356995449713667,0.1523226951633969,0.948862275623904,0.0,0.5315380586745997,0.0193890195937572,0.0,0.7398348823466476,0.0161929921688284,0.025594105858394,0.0615319606365214,0.0406773778846502,0.0052359735152472,0.0191555249697776,0.5251133239308577,0.3211743454965153,Cc1cccc(C)c1N=NC(N)N(C)C,2,2.323258416,979.9999998003642
6672,0.5740537099230563,0.7272416538522875,0.0240582751044161,0.3006132897083498,0.5044561984873664,0.0371303743192227,0.0094444217545589,0.0479011137506748,0.3491168910107621,0.3316096621982113,0.124001673011956,1.0,0.4880104989763478,0.3587417813812723,0.1176962013095094,0.957360010329147,0.0,0.5014430128419809,0.0218279125734092,0.085352973795941,0.8556515771896411,0.0,0.0244256900769744,0.0465658979710749,,0.0,0.0348080006247808,0.4880064210504876,0.0518544612877521,CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCO)CCO,3,1.545,10479.601886594823
6673,0.5764401726122117,0.9412365181537552,0.0540707456600486,0.0315729307971301,0.5256762579896507,0.0679899123434873,0.1359127964746527,0.0503075085581767,0.3467741266934388,0.4488137263799738,0.03675513496694,1.0,0.7287791848029769,0.3572646648988489,0.2376696045579875,0.8463978040984662,0.0279191272939178,0.4223027644467121,0.0520680303873852,0.0498191036720149,0.856722406202332,0.0356413477613503,0.0705581160789909,0.1555814738072733,0.0965084760096438,0.0144235390613911,0.1745499623401841,0.4878738959437804,0.1791573287427154,Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1,3,1.733913808,7500.000002041447
6674,0.5741132153080108,0.7551494966921249,0.0164571745283952,0.2958079996468851,0.5112657607059778,0.0235816948864559,0.0660695602600636,0.0374512858528376,0.3491117052879385,0.3980917090046954,0.0302735197050079,1.0,0.6212723208090218,0.3572472302202411,0.2104298595126597,0.949730469586096,0.0,0.3884429518274975,0.0149314847075303,0.0792362395844009,0.8556626399539505,0.0223858127279747,0.0381668017874848,0.2190708242003888,0.0894159678076787,0.0115157840980762,0.2040105829089725,0.4880099816952222,0.0987709388086231,CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1OCc1ccccc1,2,2.7910000000000004,639.6755812814329
6675,0.5749194906636983,0.7310802550910412,0.010206061085928,0.350269614627595,0.3754419151059954,0.0,0.0099388160736521,0.0101390340728975,0.618997361810465,0.3321348128055591,9.134120781371808e-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)nc1,1,3.193647664,99.99999994629474
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6678,0.4422532314323006,0.9349721928863404,0.0147667214315406,0.2631023066575014,0.3930409016108179,0.0244962839219488,0.0080376073656003,0.0112589689847476,0.3472784086772779,0.3932540025985572,0.0970624250713951,1.0,0.4549299252087643,0.3600332900048065,0.1050752565993122,0.9636766877498216,0.0059250464290919,0.5803231332067635,0.013397747885275,0.0280895348853616,0.8556538907838662,0.0,0.0112360137068553,0.0267339716560422,,0.0,0.0348385591725549,0.4879529864178188,0.0,CC(C)(C)CCCCCCCC(=O)O,2,1.98659833,2066.0000015807786
6679,0.1366927479716624,0.9585020076162436,0.0,0.2315710476112453,0.3641763743115196,0.0,0.1355731147663181,0.0048612694010388,0.3541271795987775,0.2733015488324008,0.0566946702564209,1.0,0.4497614344806672,0.3579173194931594,0.1541730237261628,0.8507338496240081,0.0,0.6053604510484785,0.0139365313122968,0.0207670701090875,0.5912864447752207,0.1475840275756107,0.0058343607476296,0.054767175521626,0.0048356959214902,0.221352690995106,0.1744982641618714,0.7868699720952901,0.0,CC1=CCC2CC1(S)C2(C)C,2,1.748975763,3000.0000031467075
6680,0.4394215296736665,0.5084062396768333,0.008008867950672,0.3020243290611553,0.2904098105702824,0.0126340903972739,0.0066858816346154,0.0119034857091006,0.3524253841525919,0.2280734481611064,0.0576803150518898,1.0,0.4284499156363017,0.3612636956409638,0.0831845781411222,0.9696846069861748,0.0,0.6975963117950452,0.0072663924857671,0.0289035036829259,0.7110137728812567,0.0,0.0056613356235497,,,0.0,0.0347352986077531,0.4883122973616609,0.0,CCCCCCCO,2,1.371669992,4938.000001105157
6681,0.442270666458368,0.7107981977156874,0.0104119242265286,0.3312564490193003,0.3554031574933864,0.0235816948864559,0.0108982801659247,0.0060968568336358,0.347364644190103,0.39226623019579,0.0200569444038362,1.0,0.5286706772879272,0.3572750662114676,0.2036746680575554,0.9501811451604492,0.0,0.4152685447909838,0.0094466694204486,0.0302896683678868,0.8565175268109629,0.0063445084526332,0.012119558666413,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.034839281995842,0.4879543641698488,0.0,CC(=O)OCc1ccccc1,2,1.722215957,2847.0000018302626
6682,0.4399785917997654,0.5074894767349901,0.011662938696332,0.3223864059271062,0.2654883583347613,0.0243535917590549,0.0082065306004536,0.0252610819904528,0.3417798493470321,0.2869600134857087,9.134120781371808e-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,2,1.524866249,3050.0000033823335
6683,0.595642601150151,0.9378580823757332,0.0227162057839624,0.0157235084965768,0.4231144620376061,0.0333129604983542,0.1437061567866422,0.0247453136948867,0.3513520266040943,0.3802549868258166,0.0377457108392592,0.897595673619204,0.7821540623994571,0.3612351107371911,0.2002128561150523,0.8235002920109061,0.0056513233957859,0.4140207803944176,0.0447477595589159,0.0880966757337387,0.855773791373834,0.0213732616280705,0.052188323895991,0.0169152438915214,0.0239506741958061,0.0057066767929648,0.1749161523101629,0.4879935096685737,0.1578146225498568,COP(=S)(OC)SCc1nnc(C(C)C)o1,1,2.925,335.54626836561124
6684,0.5747316189443328,0.7391188472026822,0.0154041053860923,0.3391067109375437,0.2991212361387174,0.0,0.0097555205581004,0.0051008047451051,0.3543465752026088,0.3221491349272689,0.0103079165089854,1.0,0.5477532620785761,0.3582337434574943,0.1837366804905151,0.9551523717353116,0.0,0.5370226335477861,0.013976042096945,0.0791003040364345,0.7136371693554971,0.0146520146520146,0.012357941697115,0.0456037057445697,0.0145070877644708,0.0046831970833925,0.0175682417206573,0.5354176152327136,0.290769131930328,Cc1cnccc1N,1,2.38466757,446.0000003977144
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6696,0.5771416234631783,0.9380381940828996,0.0188364773649517,0.2559930414590487,0.4790557363564088,0.0,0.0123097817013919,6.257541731269304e-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-c2ccccc21,2,2.096672481,2179.9999980955927
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6699,0.5760705333507297,0.9354343379362826,0.0200676973020051,0.1129571134676251,0.3991398957259533,0.0238309007783555,0.1357760252124747,0.0348747861601329,0.3490205409562895,0.4817725636239762,0.0342902300631397,1.0,0.7139957427097068,0.362344960186479,0.1895428633791796,0.8479314659607294,0.006048062309157,0.5443632527291272,0.0363822488820243,0.0789663936035656,0.8568351110501385,0.0261477517557235,0.0381635480389664,0.0190478359784586,0.0024178479607451,0.1717625158920495,0.1745148525010468,0.4876759156557336,0.1709073680492773,CNC(=O)O/N=C/C1(C)SCC(C)S1,0,5.369857545,1.0000000000992746
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6705,0.5751779576533342,0.9378613551136668,0.016017735901344,0.0157231727320231,0.4656658354335816,0.0223844605761725,0.1437067484330302,0.0180369844099845,0.3490422598587151,0.4306351930329138,0.0291962032545843,0.8919001491681587,0.7532564399048255,0.3574118980308345,0.2432561832508751,0.8235012475444511,0.0056513233957859,0.4925102681030852,0.0488137784881736,0.0,0.8557010412038718,0.0447830342499806,0.0531018293225027,0.0886034549665884,0.0274166778706938,0.0398739911711527,0.1749166016615463,0.4880013732212528,0.0700449759626395,CCOP(=S)(OCC)SCn1c(=O)sc2ccccc21,1,3.543,100.08554856261854
6706,0.5958603898189534,0.7657186050658483,0.0372018448504523,0.3048107906723281,0.5737866839785651,0.0590255832975868,0.0109874565740536,0.0550247405844445,0.3488886047494832,0.4494604914110238,0.0482058353433089,1.0,0.6174185428628921,0.3574264196615973,0.2211855231565998,0.9509882345274024,0.0059250464290919,0.3750938351685414,0.033752985758158,0.1594535894241203,0.8566952096212781,0.0803254321652275,0.0601071590495649,0.3948645822130205,0.15526149831452,0.0423526312428218,0.0348533637255227,0.4878991421115349,0.1546228712382289,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O,2,2.249413094,2750.9999969796263
6707,0.4407333038725503,0.9378599965802138,0.0067578534808685,0.0266851268700161,0.4313011376038161,0.0112944136475237,0.1358956886221068,0.0187495234158608,0.3515335741346374,0.2897052622340053,0.0898142321405868,0.9139630832215712,0.4452081864186259,0.360996360553964,0.097594285260735,0.8653929654726563,0.0070889398346808,0.4881954556189028,0.0096549990122303,0.0808705786463558,0.8536803993868437,0.0,0.0134338084963121,0.0762620131049071,0.0072535438822354,0.0,0.1650785232159805,0.4881799271469091,0.0,CC(C)CCP(=O)(CCC(C)C)CCC(C)C,2,2.066172516,2236.000001359526
6708,0.4424124804518012,0.9581232286421436,0.0239276311882657,0.1176912757778879,0.5376135114122759,0.0473060819358058,0.1356454948536928,0.0280831118509031,0.3472013950935505,0.3929115597946762,0.1320229605187469,1.0,0.5349250011316723,0.3579698779869681,0.1805107873510649,0.8493482066472845,0.0,0.4137372992301028,0.0307968606885651,0.1331252096505342,0.8567342835128035,0.1224330662965159,0.0308315961253865,0.2880667227621158,0.1223415777085293,0.0970767056628319,0.1745017034485512,0.48790151232599,0.0,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,2,2.619701543,1000.0000004599183
6709,0.5760721107070654,0.71179229806567,0.0200676973020051,0.1174198950618019,0.3708690543713454,0.0238309007783555,0.1356887305414379,0.035891565826261,0.3490399223555905,0.4818043135305096,9.134120781371808e-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=C1CSCCS1,0,4.138391127,15.000000010773821
6710,0.5736096208246761,0.7573912323252051,0.0195292860112037,0.2964422039621609,0.5063162247114927,0.0244962839219488,0.0661088153319786,0.0111961671869409,0.3491228411225698,0.3959081599993056,9.134120781371808e-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,3,1.7939972569999998,6310.00000256994
6711,0.573608733982329,0.7396529797239875,0.0115204180605316,0.2839647122388021,0.4029625618848654,0.0118621935246749,0.0660855107524436,0.006034055035829,0.3491489170016049,0.3477963044784098,0.0190403006249754,1.0,0.682678713634645,0.3574460233039794,0.2758434330536929,0.950766568538539,0.0,0.5519849036321116,0.0104523984842226,0.0507703348022055,0.8556433830334167,0.0306339967058758,0.0241195330280807,0.1262093728828802,0.0534730385728846,0.0195026654976594,0.2040106014342372,0.4880208407922765,0.0894531069669785,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,2,2.200836909,1448.9999985060967
6712,0.4407630783305862,0.7287800629266298,0.0153170094419921,0.2832414115873451,0.3904406533189247,0.0360730931208359,0.0109021650793957,0.0247526921573888,0.3527265173360344,0.3484659368208485,0.0183797539986033,1.0,0.5471564197897221,0.3572733762622397,0.1940822604968649,0.9501676023546252,0.0,0.5229936798562052,0.0138970205276485,0.024338748829441,0.8540555728002942,0.0251952936905159,0.0192711202987909,0.1070354876271992,0.0239506741958061,0.0173024339303526,0.0347876453110728,0.4881663470800826,0.0,OCC1COC(c2ccccc2)O1,2,1.7574514630000002,3150.0000000076893
6713,0.5760721107070654,0.71179229806567,0.0200676973020051,0.1174198950618019,0.3708690543713454,0.0238309007783555,0.1356887305414379,0.035891565826261,0.3490399223555905,0.4818043135305096,9.134120781371808e-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\CSCCS1,0,4.138,15.013515143751052
6714,0.4406301799938517,0.7042398619031106,0.0153170094419921,0.2909754043802874,0.3323938275555202,0.0360730931208359,0.0053286423980585,0.0321279657470245,0.352425379918559,0.3071144723601957,0.0385383564146769,1.0,0.5066633932679988,0.362470418535377,0.0991380878824326,0.9754482671331308,0.006243389911178,0.4882550914579134,0.0138970205276485,0.0600071408483771,0.8534656999115048,0.0,0.0183735036098982,0.0233287394257254,,0.0,0.0347844761903681,0.4881505700770658,0.0,CCC(O)OCCCOC,3,1.46,5138.70947107661
6715,0.5742133176687763,0.941556649687316,0.0468576179259288,0.0315051432274726,0.5000928305853385,0.0416530451411508,0.1359586596101912,0.0233143158319798,0.3454492782868311,0.4344617452991564,0.0331113798040606,1.0,0.8004946674363191,0.357249752728855,0.2707871134300548,0.846298851280734,0.0308771951977497,0.5459003189491617,0.0485336111061223,0.0280895348853616,0.8553319543286565,0.0369978656972867,0.0626727545743176,0.1667132397214366,0.0759076061529797,0.0211348816623881,0.2040017926555454,0.4878883162199262,0.1513594133975921,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,3,1.58868619,10000.000004010199
6716,0.4413986270758077,0.9361530943168928,0.0067578534808685,0.2607874951159932,0.317210173027602,0.0118621935246749,0.0662856952283973,0.010797683898267,0.3489882062220544,0.3555942362821083,0.037877402885226,1.0,0.6149104575102321,0.3600673076988785,0.1892167507028545,0.9635921029161147,0.01017525314465,0.528832790121543,0.0061313553995079,0.0236892679203112,0.8556429132143089,0.0,0.0168041398461523,,0.0145070877644708,0.0,0.2040149788768662,0.4880212186917809,0.0,CC(C)(C)C(=O)C(Cl)Cl,2,2.114074392,1299.9999994525692
6717,0.5759159895717925,0.7403873501755495,0.0113541439854312,0.2275162374504482,0.3012185022188507,0.0,0.2092537388744748,0.0101390340728975,0.3543473061418573,0.3558317311960712,9.134120781371808e-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]1,0,3.952489023,34.00000000061741
6718,0.574714832589901,0.7499164448463086,0.0346364734060452,0.334256818881564,0.3733383047352621,0.0489925678438977,0.0098316000496577,0.0274935918799751,0.3468489586556196,0.4560886898156458,9.134120781371808e-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,2,2.032696729,1549.999999293196
6719,0.5732465339492447,0.9349764258214744,0.0103010748431283,0.2657308777468498,0.3560832140225183,0.0,0.0109624609414848,0.0056617920940539,0.3534119616259068,0.2847985206840808,0.0381721365734522,1.0,0.4554610625132194,0.3572395580511402,0.1494813004084573,0.9500143277512032,0.0,0.6016345634472859,0.0093460965140712,0.0242314524902392,0.5755220044276081,0.0063445084526332,0.0055871948855687,0.0511884289605477,,0.0069812980203296,0.0174250998948606,0.5357766164370825,0.0956077901008479,CC(C)(N)Cc1ccccc1,1,2.753920762,262.99999979957073
6720,0.5759196030896068,0.7453952835663009,0.0193946831885033,0.1184670770420786,0.4557246099296119,0.0,0.1356451893725851,0.0243878064247644,0.3490181733927779,0.4230684842582022,0.0264055210912559,1.0,0.6340200235995872,0.3572513479305201,0.2106540256722315,0.8493931600094048,0.0,0.4635226881481556,0.0266841471956322,0.1631604104971107,0.8556810084620167,0.025602933929826,0.0327750003570989,0.1170776642512013,0.0465509838507801,0.0095583792495399,0.1745016979020618,0.4880198470742309,0.1993413075088164,Cc1cc(=O)nc(SCc2ccccc2N(C)C)[nH]1,2,2.059716423,2399.999998010011
6721,0.4429322858819924,0.7277778426750804,0.0171697777073972,0.2837560396509054,0.4106424960014281,0.0354438884111308,0.0090844919711751,0.012131138249959,0.3489148161390005,0.4226497341370844,0.0671547947604707,1.0,0.5152304521268286,0.3589930605832434,0.1556474179047399,0.958558546537984,0.0118500928581839,0.477243446306096,0.0155780248199565,0.0,0.857332792881016,0.0246523367723394,0.0182527426841009,0.0818981162291214,0.0274166778706938,0.0126407582727362,0.0348667056054504,0.4879424234286681,0.0,CCCCCCC=CC1CC(=O)OC1=O,2,2.282181171,1097.9999994569891
6722,0.9965237422201374,0.9423691901264564,0.0261525366693719,0.031212551117202,0.4841013138462418,0.0534135800589484,0.1359128173348577,0.0372493099088315,0.3467169866061032,0.5018404926454231,0.0164287167012539,1.0,0.9640753465667584,0.3573539367688953,0.3332731319672331,0.8463979785998507,0.037181076800554,0.5362470032387529,0.0267380255383344,0.0616637058756298,0.9966180499387106,0.0493590690785718,0.073511727941089,,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)nc12,0,4.9200219380000005,4.768000003545988
6723,0.0949338894134319,0.4779311584761417,0.0,0.0749055759034613,0.0971598494714073,0.0,0.2099126645739512,0.0142950261677253,0.3382445661492917,,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,1,3.0860000000000003,100.10257684530167
6724,0.576965431247974,0.528821760994007,0.0094182386824758,0.411432393073127,0.2654883583347613,0.0,0.0096956965868677,6.257541731269304e-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,2,2.116604946,711.9999999647545
6725,0.5742287160573725,0.7425429585766025,0.0093232249252756,0.2788739429683323,0.5060986431143832,0.0118621935246749,0.01109297161586,0.0369428960197735,0.3490543103135533,0.336722952039011,0.057121095990614,1.0,0.5063401374114473,0.3572502052795703,0.1789650795885267,0.9500654655569026,0.0,0.51071753534792,0.008458899804242,0.1652972126233644,0.855651850170719,0.0209347196728729,0.0207149152495573,0.215683542584234,0.0228294064501294,0.0280121872908369,0.0348051627870942,0.4880207001408487,0.1121056243408571,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,4.27168546,17.99999998084248
6726,0.5741368596229492,0.7630895231227092,0.0012826857222035,0.1140046895745811,0.4794285979843966,0.0,0.1358736235825463,0.0253721997245159,0.3548431303476826,0.3178095138980281,0.0379892600421372,1.0,0.4966417567150474,0.3566181555275065,0.2119550068221589,0.8450318243513034,0.0,0.5359264871432868,0.0113072681884305,0.0785997731500106,0.7118181703015899,0.0401023706299178,0.013828071142116,0.3285662311678982,0.1197533709790306,0.0450283820544122,0.1745125514517239,0.535562465109817,0.0629053588673132,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,1,2.857701608,409.99999956182546
6727,0.4399638068659708,0.9349755649960364,0.0049605099071636,0.2399704003307637,0.3009731014150655,0.011719501361781,0.0665450837585609,0.0167455997074686,0.3534140774804236,0.3229673041608917,0.0241689692289142,1.0,0.7116562313364259,0.362066489841812,0.2942958384975608,0.9731611008157258,0.0037644165305748,0.5079712845288697,0.0045006375603886,0.0280895348853616,0.8533807585727906,0.026917469700914,0.0228630505693515,0.0258174941318504,,0.0436281257006338,0.204028174387817,0.4882434793968553,0.0,ClC(Cl)(Cl)CC1CO1,2,2.068042311,1499.9999982836011
6728,0.4415368694343651,0.9393074591308924,0.0182703537283002,0.0206024564046566,0.4700138726186594,0.0554338803667366,0.1429969212282077,0.0267777679800171,0.3514515152151208,0.4472163924611929,0.0788555612468242,0.7323516853625054,0.6512127535925796,0.3624916602256583,0.1489770001182471,0.8268270830858119,0.0133375854878561,0.5431591941674729,0.0466766042276539,0.0,0.8543743192651603,0.0,0.0598792476986627,,,0.0,0.1748467779680221,0.4881720000996298,0.0,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC,1,2.924776487,449.99999981532807
6729,0.5760929690997714,0.9363800840068848,0.0315881153625368,0.1184428188456622,0.4121290610501124,0.0356930943030305,0.1356452045195604,0.0358313148218101,0.3488462964248969,0.4818849831347434,0.0286976568648714,1.0,0.7374807734117811,0.3611419152070347,0.1900579481931669,0.8493777444992104,0.0115459197154251,0.5458318916493559,0.0377471668971462,0.0308318529378149,0.8568887902192377,0.0192038120407299,0.0441786462137958,0.017975128871139,0.011514283189158,0.0117809404093063,0.1745016963164807,0.4876654693082184,0.2427659717876165,CNC(=O)O/N=C1/SCC(=O)NC1(C)C,0,5.319,1.1095131280034758
6730,0.5732452330004498,0.7527829267538356,0.0139551455887883,0.3184161366039184,0.4600232052273161,0.011719501361781,0.0119484139509081,0.006678571760182,0.3527082379474955,0.348008486049131,0.0193148488112453,1.0,0.5103064537868583,0.3565506415161109,0.2186972676402888,0.946638883356702,0.0,0.3858217837067859,0.0126614105350119,0.024338748829441,0.8536014976685729,0.0216396650564988,0.0125938306335069,0.278558760985624,0.0847490548143754,0.012091962873991,0.03475263934905,0.4882402918351706,0.0565789567676768,NCCC=C1c2ccccc2COc2ccccc21,2,2.41797137,960.000000464416
6731,0.5735977378198494,0.7107043759132217,0.0127714325303351,0.3156787306815414,0.3705206325033745,0.0126340903972739,0.010935936164949,0.0251354783948393,0.3527093624633199,0.284243182914187,0.0095658209163945,1.0,0.5276495012900688,0.3572502215330552,0.1547071857554833,0.9500655166620808,0.0,0.6016970900686087,0.0115874355704818,0.0286317194552897,0.7110144823677971,0.0063445084526332,0.0122221373394931,0.0585074146452761,,0.0069812980203296,0.0347353117526749,0.4883122156031865,0.102681482454224,OCCNCCc1ccccc1,2,1.946263067,1869.9999981977837
6732,0.5735993501877246,0.7346479694288919,0.0268374275025237,0.2630310751477363,0.4568553889420773,0.0479352866455109,0.0109650814858262,0.0435105764263867,0.3473152943211585,0.393178682041333,0.0467115214693911,1.0,0.5887045017405897,0.3572353364046452,0.1777548500089813,0.9499594424846262,0.0121174181933772,0.3750724376301048,0.0243494190118711,0.0589213878231765,0.8565651253954932,0.0334605570329687,0.0311577616757169,0.1586910185135539,0.0705467826163804,0.0291869507350854,0.0348434452404643,0.4879303193807198,0.0669382477742457,COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1,1,3.566419486,72.00000004082898
6733,0.5765383086281652,0.7796689521011378,0.0136067618123874,0.3081960550462733,0.4897728174642654,0.0,0.0129774129386638,0.009549401089319,0.3491309938330581,0.4331285064885207,0.0103079165089854,1.0,0.5414706106046654,0.3554695599352243,0.2956989933841621,0.9414024984681392,0.0,0.4797666683953263,0.0123453242578258,0.07069026762823,0.8556893241387662,0.0845814940046328,0.0206904413019922,0.3162077216745194,0.2035213370740614,0.0304742977911947,0.0348054241370956,0.4880198438889224,0.1253887208963493,Cc1ccc2nc3c4cccc5cccc(c(=O)n3c2c1)c54,3,1.4765381430000002,9490.000001170445
6734,0.5815924349780646,0.938867528697996,0.0371464201587521,0.2519540011986788,0.4388757600997915,0.0360116945027766,0.0086927728208662,0.0296965019161522,0.3472665853584306,0.4819790317474527,0.0469045206894423,1.0,0.6749118822305489,0.3602407595911207,0.1785673528156997,0.9649496293185066,0.0115459197154251,0.5128946692108867,0.0337026993049693,0.1344386140030395,0.9952013188604236,0.0853379692225005,0.0432185559371471,0.0738960054528336,0.0349164124699611,0.0778317600428697,0.0349618268310624,0.4852860938069372,0.2163664403533666,CNC(=O)ON=C1C2CCC(C2)C1(C)[N+](=O)[O-],0,4.00225068,23.99999998438858
6735,0.4423370646796982,0.7271725602794992,0.0177200657178487,0.2859503365031662,0.4966287132528874,0.047020697610018,0.0660274976016436,0.018946063281924,0.3490852570468086,0.44618027178036,0.0397479994135888,1.0,0.5731289067627455,0.3574415320896197,0.2141775229074616,0.9508290518417484,0.0060587090966886,0.3945899756512568,0.01607729746233,0.0219728006738215,0.8565730139528805,0.0228668157037336,0.0317430875394426,0.2029524286254884,0.0614539021212014,0.012091962873991,0.2040017877919067,0.4879283022188673,0.0,CC(C)COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2)cc1,2,2.683470551,722.9999993806919
6736,0.5825757660552873,0.7390409244433039,0.0360498030443991,0.2598962434306154,0.3916680912161508,0.0606266353975958,0.0065301395999486,0.0484059041762167,0.3473424910455627,0.3895211851594929,0.0361190704168532,1.0,0.6829831089276884,0.3614259738722746,0.1912933475961296,0.9703487365897028,0.0292837411658933,0.5033239309995213,0.0327077459097358,0.0,0.995203238426106,0.0526132774166092,0.0439830328254837,0.0554854058182344,0.0575264994862477,0.0341798557491668,0.035015176332695,0.4847918860677431,0.0963851602605376,O=[N+]([O-])O[C@H]1COC2C1OC[C@H]2O,2,1.92,2297.9962176833774
6737,0.4422896958135991,0.7281527790931143,0.0184207921772006,0.3224084536534535,0.3145077729889899,0.0362157852837298,0.0091117330841506,0.0246165652660999,0.3470580765154052,0.4122017420799067,0.0103079165089854,1.0,0.5584087694724108,0.3588629597874789,0.1506262401777918,0.9578430007590882,0.0059250464290919,0.4171669773988712,0.0167130619062157,0.0243809785274503,0.8565233471770203,0.0,0.0177980434033267,0.0177260087169334,0.0145070877644708,0.0,0.0348409233220467,0.4879417856813981,0.0,C=C(C)C(=O)OCCO,3,1.279110813,6843.999997040942
6738,0.442968550250979,0.9356548907223846,0.0312357726795858,0.0270404658666873,0.4098600422845627,0.0684377982069365,0.640965544127712,0.0270656914544473,0.3468285359298809,0.6910512969533664,0.0498762304309946,1.0,0.6459153102357743,0.3635627791168022,0.1977116957831899,0.4909026351442177,0.0265142947787259,0.410951063630724,0.0283400082613458,0.0908690051036606,0.8572544294520458,0.0,0.0440565638411034,0.0129087470659252,0.0108803158233531,0.0,0.1399243094892182,0.4878825538686343,0.0,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,2,2.20538236,1459.9999985594293
6739,0.9965231963697752,0.936183776626215,0.0119519388744828,0.275645651944609,0.4409494707431067,0.032587057488373,0.0119295548465996,0.0148195340916202,0.3534117080262158,0.5066365683563684,0.009205005846731,1.0,0.6941202753883291,0.3563176847663015,0.3074777673866453,0.9456076866732904,0.0119117249191058,0.4932259853133818,0.0108439144411917,0.050673107861276,0.996616990172198,0.0546685913099379,0.0380926575717252,0.1253737406383087,0.0456588129002588,0.0177785885063547,0.0608763099309836,0.4131885668130268,0.2346980524998557,FC(F)(F)c1nnc2c3ccccc3ccn12,2,2.555541453,660.0000006457191
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6741,0.4415778071950051,0.7357423961070164,0.0135157069617371,0.280998047816846,0.3221922480717478,0.0237243870493498,0.0078020013136622,0.011754967018168,0.3473104205105294,0.3323687872213607,0.038731355634728,1.0,0.5299655822266747,0.3607932534736978,0.1652597323931305,0.9669639943851176,0.0,0.5195599413305815,0.0122627107990158,0.0280895348853616,0.8558166254312463,0.0179449798006093,0.0114624557920538,0.0619242519223145,0.0345428495674741,0.0201761492917267,0.0348147724609946,0.4879716082268949,0.0,CC(=O)C1CCCC1=O,2,2.158,876.8079278541468
6742,0.439421382996404,0.7033535022454656,0.008008867950672,0.2844286055781928,0.238286411496581,0.0126340903972739,0.0069051271040314,0.0119034857091006,0.352450652307626,0.2311468650808815,0.029998971518738,1.0,0.4422781940653091,0.3609941446984572,0.0793229621398524,0.9683588143739584,0.0,0.6967164688425722,0.0072663924857671,0.0289035036829259,0.711013687634828,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0347352937728641,0.4883123143355106,0.0,CC(C)CCO,2,1.529081285,2607.0000028033974
6743,0.4399154249948585,0.5241910308508108,0.00365407074566,0.3007873576401691,0.3794758796189357,0.011719501361781,0.0082402679871648,0.0067413735579888,0.3524254170428428,0.3122438854211378,0.0868458497702233,1.0,0.4180255570060848,0.3597407312505065,0.1000616093512354,0.9621612152353612,0.0,0.3734009177777563,0.0033153140209407,0.0,0.8533593815248979,0.0,0.0064010197479572,,,0.0,0.0347526040079788,0.488240368537634,0.0,CCCCCCCCC=COCC,2,1.770729509,3124.999997125966
6744,0.4394212853846366,0.4998472771394976,0.008008867950672,0.2706129736135187,0.2013510263114029,0.0126340903972739,0.135572783718492,0.0177189593589549,0.3524658694710767,0.2348522737995756,0.0095658209163945,1.0,0.5800525952042412,0.362724969641363,0.1238591585412762,0.8507850568611882,0.0,0.6983292780096888,0.0212029237980639,0.0289035036829259,0.7110136047880241,0.0,0.0111721407005745,,,0.0,0.1744982603856527,0.4883123261195894,0.0,OCCCS,1,2.900098614,115.9999999498632
6745,0.4407121651680363,0.7042539765037189,0.00730814149132,0.2986559765391176,0.2469459154093756,0.023439002723562,0.0039746263840533,0.0197786656221725,0.3548462814361303,0.3126978678785479,0.0195893969975152,1.0,0.5372881108321136,0.3637052213790514,0.1227423945211071,0.9813631640542474,0.0,0.5149332918286675,0.0066306280418814,0.0,0.8539867019139097,0.0,0.0129287304709552,0.0129087470659252,,0.0104719470304945,0.0347839945632931,0.4882027021580881,0.0,CC1OCCO1,2,1.482607487,2899.9999992167936
6746,0.5741376124783797,0.9379812001867388,0.0092915536728755,0.245590878944579,0.4630787567969778,0.0126340903972739,0.0114346792679181,0.0300259220425637,0.3545115118578812,0.3345846971186528,0.0738437686300031,1.0,0.491265019700595,0.3568929112790465,0.1671470666606193,0.9482896948044354,0.0,0.535698430762909,0.0084301646881341,0.0501208538930757,0.7123105175925164,0.0548624779768068,0.0130937367073248,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347354123914668,0.4883121153719061,0.0712145791111747,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,1,3.234478475,150.00000012315522
6747,0.5736068209545515,0.7457200492353996,0.0275381539618757,0.3217938022177469,0.3865981401037527,0.0371303743192227,0.0109180771147265,0.0296530738215982,0.3491424164389312,0.3850670707629769,9.134120781371808e-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,2,1.624668166,4300.000003044723
6748,0.4414168545369035,0.7264404763356758,0.0067578534808685,0.2219860259790072,0.269368765127937,0.0118621935246749,0.2092170933022725,0.0156298921539776,0.3473126652411359,0.3603178715149485,0.0072142556048614,1.0,0.8459819464875967,0.3626527213439012,0.3927381736645766,0.9739608373964838,0.0,0.5516465972122586,0.0061313553995079,0.0233178474462912,0.8556377899150577,0.0,0.0223628288924921,0.0182557251738753,0.0145070877644708,0.0,0.5909052756657556,0.4880212438489766,0.0,O=C(Cl)C(Br)CBr,2,2.3193090990000003,1200.0000005188415
6749,0.098171029123603,0.3049049991972882,0.0,0.2348687322305991,0.0,0.0,0.6410879786175172,0.0098501514193333,0.2463405926454837,0.8662318067250054,9.134120781371808e-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+],2,1.080348136,3499.99999975028
6750,0.5741368405122464,0.7622764747836646,0.0012826857222035,0.3057001437096335,0.4709235038209883,0.0,0.0122205752755026,0.0253721997245159,0.3548436355900627,0.3157847858315051,0.0190403006249754,1.0,0.4467306890652731,0.3566240734905848,0.2162934939891441,0.9470081546774086,0.0,0.5386152914913571,0.001163772202367,0.0572634389105794,0.7118204021266765,0.0340109113830731,0.0070989165303222,0.3362947835211357,0.1197533709790306,0.0206955452883926,0.0175112676620461,0.5355624691029461,0.0668119610128779,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,2,2.67374265,553.9999998827408
6751,0.442603575105001,0.7083558965636164,0.0208238484530572,0.2839400524401058,0.5472116390232565,0.0471633897729119,0.0078264628934131,0.0254887345313112,0.3488704700010239,0.3933049261804725,0.2209727568755374,1.0,0.4476839390581743,0.3607336125698436,0.1088940356422081,0.9671012898257936,0.0,0.409499126175665,0.0188933388408972,0.0561790697707233,0.8568337410160047,0.0,0.0249069073890727,0.1432852505570485,0.0066858576041299,0.0,0.0348578934719909,0.487863527470292,0.0,CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C,2,2.126885281,3499.999997196407
6752,0.573244453678136,0.7051010685137383,0.0103010748431283,0.2761153375494034,0.2688426195880703,0.0,0.0070452267488145,0.006678571760182,0.3524658694710766,0.2075266519332103,0.0394734512273189,1.0,0.4250085579077355,0.3608794259510954,0.0732748901427963,0.9678479650925692,0.0,0.7234464440869832,0.0093460965140712,0.0,0.4312603998146281,0.0,0.0056454025516073,0.0387262411977756,,0.0,0.0174246534225402,0.5357766776459468,0.1518060290584602,CCC(CC)CN,1,2.461082427,349.99999998579347
6753,0.4423021779645153,0.7400452897142873,0.0140659949721886,0.277276480493102,0.4442310995192269,0.0353011962482369,0.0107023300385292,0.013284044807376,0.3491188476182304,0.4015226624965177,0.0584224106444807,1.0,0.5008531851771104,0.3574501477627099,0.1568399476148902,0.950962573678866,0.0,0.3802343991011875,0.0127619834413893,0.0,0.8566345007082896,0.0103605389184842,0.0189375353923007,0.1400564560405307,0.0426752498792811,0.0060459814369954,0.0348415725684064,0.4879382017081403,0.0,CCCC(CCC)C(=O)Oc1ccccc1OC,2,1.854458734,3499.9999991488316
6754,0.44068789707878,0.7052089042837216,0.00730814149132,0.2990484714387427,0.3672562152834038,0.023439002723562,0.0087318114064794,0.0197786656221725,0.3524254202282981,0.3287464772038662,0.0589715070170204,1.0,0.4669148854654289,0.3592574068765315,0.1070075998095087,0.9598491984444169,0.0,0.5130775998502819,0.0066306280418814,0.0578070073658518,0.853979184664783,0.0,0.0129514825300676,0.0361956852362891,,0.0,0.0347834957853403,0.4882011040709834,0.0,CCCC=CC(OCC)OCC,2,2.30170616,860.0000008380056
6755,0.5742375480210631,0.7265150506779472,0.0080405392030721,0.3769313261789255,0.269368765127937,0.0118621935246749,0.0082331021630083,0.0252360728332269,0.3417161279019191,0.352953377110325,9.134120781371808e-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,1,2.496531167,315.99999966614814
6756,0.4415794433167144,0.7567725619141122,0.0135157069617371,0.2289916337793527,0.4508597462107323,0.0237243870493498,0.2091795451725733,0.011754967018168,0.348924233598175,0.3826258281226385,0.0088237253238037,1.0,0.5664728110288098,0.3570654720633045,0.3215234674709631,0.9488211571776578,0.0058740282821991,0.5317763577578456,0.0122627107990158,0.0682445590492527,0.8558248007372703,0.06332289105398,0.0178254811850609,0.232022649438642,0.1540344520091416,0.0316259555370468,0.5908965429547509,0.4879716171930643,0.0,O=C1c2ccc(Br)cc2C(=O)C1c1ccccc1,1,3.302675745,149.9999999445964
6757,0.4407301054525807,0.9382085034362512,0.0146162829826401,0.0151513060457282,0.4505479902113922,0.044768921152345,0.1442013623823119,0.0267777679800171,0.3514334092021331,0.3892765429032669,0.0409576424125007,0.7904383642353673,0.7402221642553304,0.3637467080931099,0.2083327329600841,0.8204760336701314,0.0113026467915718,0.5310136258675446,0.0706237316140155,0.0911151466425326,0.8538670989207197,0.0,0.0722525874822798,,,0.0,0.1757837028760805,0.4881719835477137,0.0,CCOP(=S)(OCC)SSSP(=S)(OCC)OCC,2,2.206855008,2499.999999149844
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6759,0.6024036747636974,0.7399748635360265,0.0303885666778835,0.3383916267023047,0.4253779646950463,0.0,0.0109046265713053,6.257541731269304e-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)c1,2,2.109,1651.4292617750468
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6767,0.5956361377036161,0.7523268365001576,0.0199449711989548,0.3014821697478737,0.4485527368819731,0.023439002723562,0.0091078670411133,0.0552085666435739,0.6512720494237428,0.3706627614991459,0.0379892600421372,1.0,0.5898339345724211,0.3589002695243671,0.1534851209192425,0.9582984046720084,0.0,0.401296911325366,0.018095939368905,0.1351434590313177,0.8536700670407974,0.0411324840241638,0.0344500378312698,0.1060798406167358,0.0345428495674741,0.0346252422050162,0.0347623004160524,0.4881903685780239,0.2194829438394574,C1CCc2c(OCCN3CCOCC3)n[nH]c2C1,2,2.196124349,1599.999998460862
6768,0.4423353603557496,0.9377196242784768,0.0171697777073972,0.2423335284648885,0.51028621370785,0.0354438884111308,0.0102175111862221,0.0181134609416756,0.3472474185442463,0.392195213559343,0.1155438370822358,1.0,0.4759075340301016,0.3581672237521552,0.1549539019387505,0.9544897361714372,0.0,0.412528508200751,0.0155780248199565,0.0820684711735597,0.8566052428500072,0.0884799236818521,0.0181709817195558,0.3349713234495853,0.1605368253532073,0.0803626201754998,0.0348439603965813,0.4879130523746414,0.0,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1OC(C)=O,3,1.537182923,9999.99999861429
6769,0.5815893368209342,0.7371879607115724,0.0470397276272293,0.2862227370378785,0.4086826829777042,0.0369262835382695,0.0095536641545496,0.0281563541409726,0.3468473604976246,0.4195681903145022,0.0389142321660431,1.0,0.6923177632127434,0.3584898147802324,0.1736153733856427,0.9562128130046292,0.0167472332738891,0.511954543599118,0.0426788311991522,0.076208936787002,0.995200871940216,0.0,0.0410031587425709,0.0583700646296709,0.0426752498792811,0.0,0.0349608292608615,0.4852862539601612,0.231337568248658,CC/C(=C\C(=N\O)C(N)=O)C(C)[N+](=O)[O-],2,2.519,651.4190119482538
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6773,0.4426000824803766,0.731187427559279,0.0208238484530572,0.310909258083443,0.4630590835813442,0.0471633897729119,0.0111227682462587,0.0254887345313112,0.3488885495534909,0.4256924975884504,0.0584224106444807,1.0,0.5230083675082043,0.3570903688829963,0.1698284444343655,0.9492328357570848,0.0,0.4138156705002872,0.0188933388408972,0.0,0.8568395334783725,0.0084593446035109,0.0249532047423952,0.1533449021563806,0.0349164124699611,0.0060459814369954,0.0348577717382504,0.4878635273284373,0.0,CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1,2,2.005097515,2750.9999984164388
6774,0.4395853559996006,0.9363474665652348,0.016017735901344,0.2513365345362714,0.3365687424986718,0.0252681807945478,0.0080526413949998,0.0232360061678245,0.3524218915107588,0.278356382178386,0.0499645747147606,1.0,0.4668856631917988,0.3599933283394541,0.0918327985214246,0.9634020551445622,0.0060587090966886,0.6802573746020184,0.0145327849715342,0.0236892679203112,0.7113776413376824,0.0,0.0112948300252034,0.0105399478433887,0.0145070877644708,0.0,0.0347445496023309,0.4882608702876837,0.0,CC(C)C(O)C(C)(C)CO,2,1.659886502,3199.999997602802
6775,0.9982314745412932,0.9769427072272912,0.008008867950672,0.2332733475021063,0.5085121052709786,0.1864317303352637,0.0070031336763322,0.0603078446343097,0.3524241470277607,0.5652501902453868,0.0707470842703611,1.0,0.6063124569414841,0.3610286208876779,0.280810487604836,0.9684704535145128,0.0540860196200794,0.6708526348244541,0.0072663924857671,0.0,0.998079756093511,0.0,0.0959803229929778,0.0016135933832406,,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,2,1.99212958,4399.999996586773
6776,0.6027254066963097,0.9410266691723932,0.081482214612324,0.0322074695425262,0.6257741533199395,0.0898408491240709,0.1359268161132579,0.0415678145596843,0.3455066151231688,0.4588304308775583,0.0145387629168595,1.0,0.6966970895426996,0.3559442643913449,0.2761143297713688,0.8461902848858848,0.0259005811703365,0.3778083358233842,0.0838382931341031,0.07069026762823,0.8551629703747214,0.0735404639480056,0.0941982397118021,0.5187254599157307,0.2767849676160065,0.0302153681969193,0.1745548859815073,0.4878922525656362,0.128472612544759,COc1cc(-c2ccc(N=Nc3c(O)ccc4ccccc34)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)O)cc(S(=O)(=O)O)c(N)c2c1,3,2.017625665,6699.9999981598985
6777,0.5747218931682341,0.9378653543196748,0.0160652427799441,0.0212422541996973,0.4448483406634463,0.0335766908642588,0.1429066958524394,0.0184584010264573,0.3516094547316056,0.4706043504560503,0.0205244918101572,0.8665084855146264,0.8705861617354893,0.3586767475677737,0.2838541099320962,0.8269888339678221,0.006668792743928,0.469055263010447,0.0296259047071711,0.0516521273234071,0.8541243232029441,0.0181055276248427,0.0571993384003153,0.0449276590589537,0.0479013483916122,0.0035123978125444,0.2040193984367906,0.4882696814366355,0.0698752202416509,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,3.272959157,186.99999983527513
6778,0.574133429407566,0.9363794192875994,0.049094400126685,0.1159548854963125,0.5138321756820087,0.0727169548932475,0.1356454664361451,0.0617978418729623,0.3468508766285933,0.4371593034290343,0.0620216568005238,1.0,0.6922155492358743,0.3572139238996689,0.2333518443022171,0.8493476987632284,0.051490827283814,0.521567948391928,0.0536305023257484,0.0207670701090875,0.8561877190088232,0.1349602280765273,0.0555450500284444,0.1206521510791082,0.1719108080460279,0.1427529034332522,0.1745017019160897,0.4878636935887301,0.1027395595221832,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,3,1.577958014,9999.999998878659
6779,0.995656919017076,0.9378705019988776,0.0478631801896316,0.0293715934602765,0.5764902528440473,0.0798424229680576,0.1357857835696382,0.0552250972279132,0.3490793154712432,0.4466905680822315,0.0390059038209979,0.8343311365578595,0.7432538127963604,0.3568620192148325,0.2267964161342171,0.8682999382014503,0.0252931384650091,0.3877504574587748,0.0469495878306783,0.1030727731394403,0.9951943713735264,0.0472425989863249,0.0847555046028609,0.3252621459222919,0.1668824355527261,0.0203168284596312,0.2040017948772589,0.4132593207051328,0.1397929831196433,CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)OCC,2,2.303177207,2751.000000745635
6780,0.5915530200225263,0.7051645418148973,0.0165878184445456,0.3381471690553913,0.2985561108916494,0.0119687072536806,0.0085364142489744,0.0185858902474897,0.341845813454227,0.3012309031684712,9.134120781371808e-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=CCO1,2,2.10305836,899.9999995017981
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6783,0.5737013644198383,0.7579367272022243,0.0151744888061917,0.321385500888329,0.400223599310065,0.0235816948864559,0.0114682826959485,0.0133465268276579,0.3490125178156825,0.4636003445828215,0.0307410671113289,1.0,0.5673826467874029,0.3567740086246298,0.1736651992084755,0.9477058068230008,0.006048062309157,0.4617445530405801,0.0137677125051633,0.0308318529378149,0.8566162485133381,0.0181055276248427,0.0185090739022717,0.0612533319278681,0.0701041921780055,0.0045344860777466,0.0348394224899124,0.487953997786281,0.082501642558785,CNC(=O)Oc1ccc(C)c(C)c1C,1,2.783683393,318.0000001721698
6784,0.5732452763943698,0.7033420263260504,0.0103010748431283,0.2880296928497482,0.204328640270571,0.0,0.006084412657868,0.006170181927118,0.3521601520351289,0.2024907985179821,0.0389142321660431,1.0,0.4370840302300963,0.3617105302071108,0.0652144391419954,0.9720007343722384,0.0,0.7294452844803931,0.0093460965140712,0.0264315859727644,0.4429959201382142,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0174248513100282,0.5357766860753835,0.20720618965242,CC[C@H](C)N,1,2.284365421,380.0000004311962
6785,0.581832472775379,0.7462096517336585,0.0421663136641659,0.3332081125004747,0.3873855475169429,0.036995677846116,0.0106999167538309,0.0151784905439973,0.3468508862472582,0.4982646464257393,9.134120781371808e-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-])c1,0,3.66301031,39.99999999634294
6786,0.5759557091542173,0.9378092684762848,0.0104119242265286,0.2618875347561475,0.4855898718436067,0.0,0.011289319660404,0.0324965859004493,0.3529733262467336,0.3615628101134102,0.0285147803335563,1.0,0.5195836936923236,0.3571690820809486,0.1814764370533202,0.9496679289415284,0.0,0.2387165065190459,0.0094466694204486,0.1584765166234659,0.9951920185257708,0.0201285486864939,0.0204816507108744,0.2450559348242232,0.0447712474836367,0.012091962873991,0.0347619052099892,0.487701655572415,0.1238332215096707,CN(C)CCC[N+]1([O-])c2ccccc2CCc2ccccc21,1,3.463,102.0701403772842
6787,0.588027153895671,0.941204399102208,0.0310813753241354,0.0315777690271481,0.4728949086703773,0.0326887160952503,0.1359127406211195,0.0329641913214694,0.34684349216739,0.438112625094642,0.0554295461978318,1.0,0.6627011429940741,0.357227742469156,0.1808592565925489,0.846399055818383,0.0159353717681372,0.554652218141608,0.0312099279826152,0.0572634389105794,0.8557268776784549,0.0173335194416442,0.0454183277162673,0.094288262335734,0.011514283189158,0.0060459814369954,0.174549958600575,0.4879329960033246,0.1847862898506496,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,3,1.618267107,7500.0000050303
6788,0.4428424220446032,0.937859100925834,0.0257289336685207,0.0307406173994424,0.4204142070403759,0.0575051949090564,0.1357304686739057,0.031939880131129,0.3515906681707204,0.5246979340009394,0.0584224106444807,0.8419556010446811,0.5721325797776197,0.3619096757563482,0.118474197178856,0.8698219522199443,0.007764696462892,0.5518230292441801,0.0268673335608196,0.0,0.8550279457802724,0.0,0.0389249751694115,,,0.0,0.1650821891479332,0.4880706948630899,0.0,CCCCOP(=O)(OCCO)OCCCC,2,2.443862073,914.9999995256817
6789,0.5760723131748964,0.9363752194705072,0.0200676973020051,0.1163351471165199,0.3994997324667163,0.0238309007783555,0.135688962722572,0.0348747861601329,0.3490166330145292,0.4818316213651833,0.0275291355380874,1.0,0.7139957427097068,0.3612105551198183,0.1895428633791796,0.8488860046295045,0.006048062309157,0.5452446752822462,0.0363822488820243,0.0811665270860909,0.8568393460878713,0.0171752618554188,0.0383814797665669,0.0140969758704467,0.0048356959214902,0.0408103746997196,0.1745106202627542,0.4876759107733514,0.1720371265664554,CNC(=O)O/N=C1/SCCSC1(C)C,0,5.938,0.2703071571573418
6790,0.4397672815746951,0.9376435910930312,0.00365407074566,0.0148193326675736,0.3992610641052424,0.0111922302880862,0.1437415040105479,0.0126154215664137,0.3505434636096339,0.3419196890208305,0.0197823962175663,0.9231132208653914,0.6323449993771432,0.3574632362559704,0.2102534683924009,0.8230084642552448,0.0054260711863822,0.4112136114264072,0.0274528115515166,0.0543243301054484,0.8535055130741875,0.0063445084526332,0.0261721207816544,0.0413001809017478,,0.0069812980203296,0.1749161394623201,0.4882764053995113,0.0,CCCSP(C)(=S)Oc1ccccc1,1,3.073466313,208.00000006170566
6791,0.5736069930077548,0.9363488652855464,0.0355470219125477,0.2538268720089025,0.3958605882412351,0.0497644647164967,0.007738928228717,0.0476643924209982,0.3490820805779495,0.3772391004067534,0.0390059038209979,1.0,0.5812774204290619,0.360229304098233,0.1185333792725253,0.9645220536742004,0.0172969321175592,0.5565654626101545,0.032251575941524,0.0812244910585268,0.855643699437929,0.0,0.0293564770854766,0.0332590515680454,0.0145070877644708,0.0,0.0348103058218545,0.4880013356402031,0.0876546266418606,CC(C)(CO)[C@@H](O)C(=O)NCCCO,3,1.312291629,10000.000009810676
6792,0.441397898663429,0.9381348433607656,0.0067578534808685,0.2468873627693043,0.3650536581725826,0.0118621935246749,0.0095359024285294,0.0059087712177403,0.3490979296803012,0.3050972399667737,0.0496900265284907,1.0,0.4497614344806672,0.3602465046570125,0.137121464666508,0.9646958853569852,0.0,0.5208100725375611,0.0061313553995079,0.0539789362881981,0.8556385259321795,0.1707795462071967,0.005811092429937,0.0583700646296709,0.0479013483916122,0.264862367683678,0.0348050362668843,0.4880212009640038,0.0,CC1C(=O)CC2(C(C)C)CC12,1,2.483550213,499.99999973494687
6793,0.5752536409278883,0.7736109438198786,0.0161523387240444,0.3053498206756939,0.5128173208667264,0.0581774943839408,0.0131270626520095,0.0137963429304559,0.3548283859558857,0.4761469009245604,9.134120781371808e-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)OCO3,2,2.301991555,1658.0000014457817
6794,0.9965230266740728,0.9361514505988434,0.0273718798867752,0.2758497255054159,0.4166415114583146,0.0578552382829209,0.010748993900289,0.0204632583751212,0.3531037453325352,0.5016824743838855,0.009205005846731,1.0,0.8197762124139466,0.3573341357917959,0.2878396598936424,0.9505809516350564,0.0233254901442077,0.5810940462861452,0.0248343240961907,0.0,0.996616734484206,0.0537428747511068,0.0422830724418337,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.0608763103826299,0.413188470973398,0.1708488047936238,Oc1ccc(O)c2[nH]c(C(F)(F)F)nc12,0,3.876325365,29.00000002327064
6795,0.5815893952260531,0.7644776195885528,0.0439478216116708,0.281107436086298,0.5649294895156126,0.0593441834973329,0.0115082880423564,0.0496676538164955,0.3472007368901013,0.4346909254184801,0.0389142321660431,1.0,0.6127910410858082,0.3570341052523723,0.2094222290707596,0.9490466054808496,0.0226109287573403,0.4095223796686855,0.0398735654891255,0.1601875297292687,0.9952024207627138,0.0296864255798489,0.056352522262971,0.2719256162510033,0.2140673082060459,0.0169542595937606,0.0349654480319625,0.485283911898956,0.1097576268936975,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,3.4160006760000003,184.0000001476815
6796,0.5732555198053026,0.9356512281480976,0.0318256497555375,0.2528113229929828,0.4008848855132529,0.0363584774466237,0.008320613494371,0.017230448603264,0.3468285359298808,0.3953304553565009,0.0664126991678798,1.0,0.579735377473771,0.3597821932931329,0.1443208434361148,0.9624032955157166,0.0059250464290919,0.5530088876954014,0.0288751997988541,0.0280895348853616,0.8558222948602986,0.0109890109890109,0.0225890292308189,0.0603478206697492,0.0036267719411177,0.0192381951286237,0.0348430920139383,0.4879123168552349,0.0759279519146017,NC(=O)CC1(CC(=O)O)CCCCC1,2,1.85990774,2750.999997963274
6797,0.57404571954744,0.93796818130809,0.0116946099487321,0.2526054286529873,0.4339408633669808,0.0235816948864559,0.0103946559569751,0.0355433301161949,0.3491630030839187,0.4189463382486359,0.0640846180464163,1.0,0.5640470209513523,0.3578121113861174,0.1991459319608056,0.9527858851124066,0.0,0.4247588696737379,0.0106104416228156,0.105483211395552,0.8566123425441079,0.1039753733165589,0.020327361447029,0.1634035518209939,0.0338713682756883,0.069276663704708,0.0348393222619363,0.4879542568261443,0.0891776932629111,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,2,2.43390578,799.9999992819844
6798,0.5761817048033631,0.9412540148709154,0.0257368514816207,0.031787804975132,0.4685742342093729,0.0208265225705754,0.1359127986400526,0.0580912874593162,0.3468808945388767,0.4499360693189819,0.0073150520623366,1.0,0.7560067194703846,0.3574461233079912,0.2288871622464367,0.8463966860604794,0.0099489743934044,0.5077948668446073,0.0263608771394191,0.1364996784949804,0.8550254869384555,0.0416408488088729,0.0531352933176048,0.1145674593535375,0.0366313342828796,0.023569661036264,0.2040017886249262,0.4879905463699323,0.2647745215993906,CN1CCN(C2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1,3,1.6229707009999998,7500.000001889648
6799,0.4413917106472371,0.7250733417423428,0.0067578534808685,0.271901395361715,0.2941487800783422,0.0118621935246749,0.0088658230299274,0.0064171610508044,0.3416091308685211,0.3191571465731555,0.0205244918101572,1.0,0.463089744505385,0.3591594288742198,0.1282523216128264,0.9593879744427404,0.0,0.5334327905573141,0.0061313553995079,0.0258894014028364,0.8546099984271825,0.0,0.00561739247696,0.0365114503477506,0.0145070877644708,0.0,0.0348049452785923,0.4880212782840498,0.0,C=CC(C)C(C)C=O,2,1.367,4818.196006307092
6800,0.5760724958221479,0.7288319663078536,0.0237217680476652,0.1184435907869651,0.385743676893632,0.0355504021401366,0.1356451859950802,0.0371098249748406,0.3490294412354897,0.4818459005501108,0.0193148488112453,1.0,0.7274672388375905,0.3623168095617172,0.1824999920628621,0.8493788501652814,0.006048062309157,0.5034970260103266,0.0306100824338643,0.0559991900119529,0.8568555071068764,0.0125062767852494,0.0384298092331891,0.0241804687595953,0.0190096627068851,0.0157079205457417,0.1745016953578174,0.4876695547334941,0.1853664893493396,CNC(=O)ON=C1SCCOC1C,0,4.5320129410000005,6.00000000144202
6801,0.4423456244689385,0.936140861110024,0.0171697777073972,0.2662749068944152,0.4220826350274859,0.0354438884111308,0.010954601272175,0.0186218507747396,0.3488804473303999,0.4004178302331855,0.0307410671113289,1.0,0.5253336722149945,0.3572408189084888,0.1871653008175252,0.9499873715965098,0.0053748415262029,0.4203153700706743,0.0155780248199565,0.024338748829441,0.8565905623382724,0.0051802694592421,0.0181739965702889,0.087452212851544,0.0190096627068851,0.0069812980203296,0.0348442453555512,0.4879117555507137,0.0,CC(C)(C)C(=O)OCC(=O)c1ccccc1,3,1.342951408,10000.000011188926
6802,0.5769974498592478,0.7391670894390394,0.0261723312021219,0.2866421291710312,0.4270150115289315,0.0118621935246749,0.0103451987463726,0.016846141287588,0.3253618484273115,0.4056188272933097,0.0190403006249754,1.0,0.6202602124181179,0.3578497380318269,0.2733029049924597,0.953160305364126,0.0058633814946676,0.5160787165120366,0.0237459815736067,0.1050960064721226,0.8556567135001034,0.0212215737345836,0.0249105115810757,0.1454540179672429,0.0737783374074686,0.0094634578386766,0.034805144394269,0.488020726978455,0.2240134083377556,CC1=NC(=O)C(C#N)=CC1c1ccncc1,1,3.36570187,91.00000008014585
6803,0.5736728287772415,0.7464182191578705,0.0322334171301886,0.2964441139852738,0.481875424473267,0.0354438884111308,0.0660681232911386,0.0192555244258924,0.3488645362839155,0.4253952103516036,9.134120781371808e-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,2,2.370559828,1444.9999996474987
6804,0.5815973071341547,0.7298008496187388,0.0282270037015776,0.2987442327988043,0.4440547744245524,0.012180793724421,0.0660259545100292,0.0287713341972254,0.3472913908535992,0.5177273402501912,0.0199652727488814,1.0,0.7062456127064249,0.3583545087446634,0.2027715703747531,0.955608490106028,0.0048868076169572,0.501952194075802,0.0256101722311021,0.115204977166927,0.9952008599247152,0.0125062767852494,0.0438838561931765,0.0984525852254535,0.011514283189158,0.0046831970833925,0.2040017855619888,0.4852882713711041,0.2799424132554761,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,2,2.235239783,1575.0000008461168
6805,0.5744284878371408,0.7521029535650101,0.0140857895049387,0.2980374204484442,0.4855387162432449,0.0118621935246749,0.0660274503066363,0.0384680655189657,0.3491351297189199,0.37773247378063,9.134120781371808e-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)ccc21,1,3.1156022610000003,241.99999974204982
6806,0.1356530571567549,0.5299189666822679,0.0,0.3058470571565626,0.3490461679268912,0.0,0.0100917748953379,6.257541731269304e-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,3,1.298,7565.851897951449
6807,0.4404609224219611,0.937863122045865,0.00730814149132,0.0199833898549018,0.423894194268219,0.0223844605761725,0.2091795650491891,0.0134787460572355,0.3513579962937238,0.3826242272245967,0.0103079165089854,0.8952548679526868,0.846253394288905,0.3574567096757863,0.3055232634458167,0.8266032128211057,0.0064435405345243,0.4282903253590904,0.0216806451033566,0.1041664404165733,0.8537756545709867,0.0181055276248427,0.0434824346657037,0.0752829791705981,0.0479013483916122,0.0045344860777466,0.5908965429357778,0.4882567220750657,0.0,CCP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,1,3.658044803,79.99999993370803
6808,0.5732547774574555,0.7069823357375805,0.0170589283239969,0.3828530918668104,0.204328640270571,0.0118621935246749,0.0082328612803161,0.006034055035829,0.3416182798700746,0.3571899357573027,9.134120781371808e-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,1,2.430137382,264.00000017093845
6809,0.4426047344117003,0.750101324605028,0.0208238484530572,0.2991776733101446,0.5561886429889791,0.0471633897729119,0.0111891301959053,0.0254887345313112,0.3488873103858658,0.4368613713946185,0.191065126564613,1.0,0.4618442486042971,0.3570628341723623,0.132298935289649,0.9490914831679704,0.0118500928581839,0.4137637082090504,0.0188933388408972,0.0,0.8568426899653373,0.0084593446035109,0.0251370034198801,0.2051374031332093,0.0575264994862477,0.0060459814369954,0.0348579120868685,0.4878635238563671,0.0,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,3,1.676399591,10000.999993596051
6810,0.6027293559105573,0.7665626269172324,0.0586314060056612,0.2979107674240306,0.6498332460904143,0.0489925678438977,0.0660695118672556,0.0223297589565691,0.3488888541253463,0.4240631221016965,0.0409576424125007,1.0,0.6302826956126409,0.3558915148349252,0.2739838964291698,0.9434210108055496,0.0117267629893352,0.5345296835320809,0.0531958836946175,0.1408343132318679,0.8558310723617795,0.0973798233221593,0.0764807485754893,0.0,0.505255184186881,0.034952356255103,0.2040106062309514,0.4879708780260721,0.13745073132835,Cc1ccc(Cl)cc1N=Nc1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(N=Nc4cc(Cl)ccc4C)c3O)cc2C)cc2ccccc12,3,2.097090613,6251.000000781775
6811,0.57640614209164,0.7153305991890948,0.0254438923969199,0.3194475224128388,0.4104532747020032,0.011719501361781,0.0075916093241776,0.0416190666877128,0.3524658694710764,0.3789325530662677,0.0205244918101572,1.0,0.5926374606395169,0.3601851978067831,0.143897351160626,0.964715424384474,0.0,0.3996404112915205,0.0230850739031267,0.0822802870857886,0.8536063107307921,0.0125062767852494,0.0328840964079352,0.0467222543106868,0.0072535438822354,0.0036275888621972,0.0347526846631515,0.4882401058876499,0.3282096787598814,CCN(CC)CCOc1ccnc(N)n1,2,1.778731989,3500.000002469365
6812,0.4392160038639181,0.7042530221207959,0.0091292385043251,0.0572545905045595,0.3935915893897994,0.0112639860736859,0.1356888461886115,0.0222398369755567,0.352425423133624,0.3391298198674733,0.0766292744690516,1.0,0.5334872558409138,0.3611752744802283,0.1265940400675299,0.8488101057630607,0.0110929921398446,0.2608638418405605,0.0082828972180815,0.0538131216151038,0.9948836350262756,0.0,0.0184247702004897,,,0.0,0.2040017850439991,0.4883558814363257,0.0,CCCCCCCC[S+]([O-])CCCCl,3,1.625261537,5659.999996904478
6813,0.5740549276391287,0.7474345836791936,0.0080405392030721,0.3343488158954318,0.4126653414376316,0.0118621935246749,0.0109750738298537,0.0126500513786984,0.3491342632815511,0.3569234284931328,0.0307410671113289,1.0,0.516419913669697,0.3572049452682522,0.1749573564866259,0.9498883814747436,0.0,0.5138169962088949,0.0072951276018749,0.0535126528546587,0.8556526619852836,0.0115556796277628,0.0130263272605951,0.109122194178415,0.0239506741958061,0.0060459814369954,0.0348051343549039,0.4880208226345996,0.0903674579136063,CC=CC(=O)N(CC)c1ccccc1C,2,2.132014075,1500.000000102404
6814,0.5815890357978517,0.7463141434074682,0.0337021714602426,0.2985393356122313,0.5466457152831795,0.024042987249096,0.0110776166619999,0.0160491858514079,0.3472757260946909,0.4285573625255968,0.1334761527205368,1.0,0.5479120155433784,0.3571854108860488,0.1651311439486227,0.9498316350284058,0.0048868076169572,0.5244347925030628,0.030577755428243,0.1839568714660399,0.9952017750643034,0.0182573660289723,0.03751452740963,0.2185402916431199,0.0491289163391381,0.0106436637087767,0.0349598967944376,0.4852870804115046,0.1189739397795335,CCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.643057684,99.99999994276996
6815,0.4399151606685674,0.9349707934160894,0.00365407074566,0.2704723267075449,0.269394874682415,0.011719501361781,0.0067753484484818,0.0124033920325368,0.3524437865333858,0.2388481180978253,0.0492224791221697,1.0,0.4346989114008482,0.3610914697334076,0.0815295998548638,0.9687232609951044,0.0,0.4914403332191723,0.0033153140209407,0.0289035036829259,0.8535949018961767,0.0,0.0062090638708107,,,0.0,0.0347525971609649,0.4882404670003336,0.0,CCOC(C)(C)C,2,1.569704718,2751.999998289071
6816,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,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,1,3.583,75.97001110226296
6817,0.589600983024533,0.748699892182052,0.0451790415487242,0.296637137250031,0.6073938705108216,0.0237243870493498,0.0660688575127751,0.0351009623502117,0.3489069620130157,0.4221326791365519,0.0205244918101572,1.0,0.6642278069747749,0.3566853658387579,0.2844243182232017,0.947222885333259,0.0,0.5472603146379544,0.0409906431278173,0.0,0.8558411965160139,0.1108171090708314,0.0794021098297283,0.4080899272343823,0.2237039158606925,0.0500684849797116,0.204010596909058,0.4879708681136464,0.2379437800273708,CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(-c2ccc(N/N=C3/C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl,2,2.09586924,4999.999995868027
6818,0.4415811362728998,0.9375511387145112,0.0135157069617371,0.2467256851018052,0.359994946018325,0.0237243870493498,0.0663167462046135,0.0161354898656306,0.3489151485268366,0.434594406725815,0.0064855813891199,1.0,0.5825440524995611,0.3593513736363236,0.5502730375426619,0.95940905260836,0.0257719059576609,0.5422279038082336,0.0122627107990158,0.0,0.8558298852723117,0.0732600732600732,0.0344612620596003,,0.0615483608011545,0.036403332101494,0.2040305048477972,0.4879716162197967,0.0,O=C1C(Cl)=C(Cl)C(=O)C1(Cl)Cl,2,2.368965231,999.9999990748291
6819,0.5741363840757139,0.7115242103919851,0.0012826857222035,0.3279912123960148,0.3713391272190062,0.0,0.0115125024560002,0.0187562033816465,0.3252554334259958,0.294784619897855,0.0097486974477096,1.0,0.4666363453566163,0.3565863425759707,0.1895775458369711,0.946830071801893,0.0,0.5360332920350923,0.001163772202367,0.0286317194552897,0.7118206211642458,0.0063445084526332,0.006932066485521,0.0554854058182344,,0.0069812980203296,0.0175112184385611,0.5355625380183141,0.1087360664572389,C#CCN(C)Cc1ccccc1,1,2.724909095,300.0000001954934
6820,0.576965307985067,0.7034436020315302,0.0094182386824758,0.294469459720946,0.204328640270571,0.0,0.0066498953534236,6.257541731269304e-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,1,3.0471303510000003,61.999999963904216
6821,0.5769653148970864,0.5210675362979875,0.0094182386824758,0.4205639106397135,0.2013510263114029,0.0,0.0087074324119967,6.257541731269304e-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,2,2.126826539,501.00000031387
6822,0.5746134757549994,0.7399901964986448,0.0164571745283952,0.2968713491118566,0.4119869840702395,0.0235816948864559,0.0660272724573601,0.0325485446250558,0.3490355856590895,0.3922878728239902,9.134120781371808e-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,2,2.155106302,1599.9999990638205
6823,0.5749436651563264,0.7401784226209772,0.0165561471921455,0.2926334055306484,0.4643858952131114,0.0243535917590549,0.0660274231819267,0.0173570384158986,0.3544042892438172,0.3835978557492766,0.0295314241124171,1.0,0.6074428467063065,0.3572145435412209,0.2331780410261836,0.9497217028330996,0.0060587090966886,0.3925930695580036,0.0150212819453673,0.0219728006738215,0.8537205566584011,0.0225375006214616,0.0250780401635537,0.1564075944096718,0.0712755096284107,0.0122172715355769,0.2040017861553986,0.4882125675881807,0.0629618442516181,Cc1cc(Cl)ccc1OC(C)/C(O)=N/c1ccccc1,2,1.859981439,4000.0000022732834
6824,0.4422530986788551,0.7138142746671262,0.0147667214315406,0.3144213643231818,0.3661866720572365,0.0244962839219488,0.0098150274526461,0.0112589689847476,0.3472907402999373,0.4153710772653802,0.0496900265284907,1.0,0.4924846045054522,0.358369205505467,0.1426021339562097,0.955511423585798,0.0059250464290919,0.5857068867965615,0.013397747885275,0.0265811120099755,0.8556555325482748,0.0,0.0112157173375923,0.0714408628220744,0.011975337097903,0.0,0.0348385515620571,0.4879530143548207,0.0,CC(C)=CCC/C(C)=C/C(=O)O,2,1.65771721,3699.9999991017025
6825,0.4404714761670891,0.5128996103146172,0.0146162829826401,0.3212692196520501,0.3929200193696393,0.0468780054471241,0.0075017997347166,0.0401353642613694,0.3415588701685405,0.3334208668989726,9.134120781371808e-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,2,1.677397425,4251.0000031047175
6826,0.1411930955083566,0.7395709601826668,0.0,0.3346908193189937,0.3209050782801613,0.0,0.0114241695363782,6.257541731269304e-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)c1,2,1.52752242,3567.5000000824075
6827,0.4422536916385144,0.9404228880733124,0.0220748629228607,0.0290121906016717,0.3701375498032533,0.0463129646209702,0.1357856322061105,0.0293415598067867,0.3513456796956205,0.4714403309793464,0.0143124429846181,0.829206959836239,0.8121703942044152,0.3640382449117974,0.2511048198269704,0.8682928297184408,0.0171055779612371,0.5305671807351477,0.0235520195398789,0.0622072743309023,0.8545920921141901,0.0,0.0475862634972831,,,0.0,0.2040281846672436,0.4880876078564322,0.0,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,1,2.96662617,277.9999999274165
6828,0.4422703848607652,0.7268990461391258,0.0104119242265286,0.2787185275082592,0.4300914284962127,0.0235816948864559,0.009942450349569,0.0127756549743119,0.3472227464742902,0.4120651341308812,0.0606486974222533,1.0,0.4658816026069078,0.3583332571286113,0.1389929127166501,0.9553593011204444,0.0,0.4147860937977927,0.0094466694204486,0.0524705134128119,0.8565202945754778,0.0,0.0124006006021606,0.0997870445593464,0.0397928221113078,0.0,0.0348392941680758,0.487954294176485,0.0,C=C(C)C(CC=C(C)C)COC(=O)C=C(C)C,3,1.498503531,7499.999994452345
6829,0.4394281529121215,0.9365389129628158,0.008008867950672,0.265244065691723,0.4129229602750738,0.0126340903972739,0.0114391998696222,0.0052246875684245,0.3524264101557347,0.3333490666837798,0.0773713700616424,1.0,0.4353841900332044,0.3568721542822572,0.1384816469775591,0.9481795307144564,0.0,0.5971531009120168,0.0072663924857671,0.0,0.7122072988180915,0.0119633198670729,0.0058676976447685,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347354000617397,0.4883121919333806,0.0,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,2,1.895265552,2625.9999973726995
6830,0.5815953512804268,0.7699131109330533,0.0442447396029216,0.3118131263567472,0.5206080985839652,0.0374489745189689,0.01219056094452,0.065176757633476,0.3473255929944761,0.4482202620734243,9.134120781371808e-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)c12,1,3.3231688630000003,175.9999998294912
6831,0.9959691162617949,0.757797003963772,0.0103010748431283,0.3251966796715412,0.340579720832075,0.032587057488373,0.0107079697755495,6.257541731269304e-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,2,2.323132545,698.999999349762
6832,0.4394277691778752,0.7399168867607434,0.008008867950672,0.323184599580565,0.340247671519961,0.0126340903972739,0.01118828596643,0.0052246875684245,0.3526571585460321,0.3298345540828127,0.029998971518738,1.0,0.4704288945375373,0.3570263420749549,0.168285433908896,0.9489278814948248,0.0,0.6028364080101856,0.0072663924857671,0.0,0.71220626998175,0.0161929921688284,0.0058372568296979,0.0943418529746222,0.0239506741958061,0.0052359735152472,0.0347353877582447,0.4883122341729997,0.0,CCc1ccc(C)cc1O,2,2.409882106,529.9999995595132
6833,0.5746770882016408,0.9375032343480996,0.0233813020843642,0.2449658813073507,0.4942116324707,0.0590267804788949,0.0110056297962017,0.0674448062487957,0.3491276435607604,0.4116021067777253,0.0726240029423552,1.0,0.5635303554167406,0.3572155336955434,0.1769868049304823,0.9498888786303782,0.0058740282821991,0.4135840613830021,0.0212136994666043,0.0561790697707233,0.8565670029039025,0.1921259336260765,0.0326397171146079,0.2049823225075828,0.1401111639669332,0.1675118416320613,0.0348432802717412,0.4879313108925898,0.0612406450409099,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,1.971484594,3399.9999998979956
6834,0.5743704287869791,0.7520983870501704,0.0244977137314673,0.2960179205343561,0.5253753262474679,0.0354438884111308,0.0660275829939254,0.0622419970313013,0.3488888713860609,0.3703467934190668,0.0097486974477096,1.0,0.634248538025082,0.3572428581845926,0.2126184617826813,0.9499399298580355,0.0,0.4947817109759703,0.0222266123094053,0.1814263900979418,0.8558483238573095,0.0248015434555316,0.0454582447607682,0.2475753365930889,0.0719724240095368,0.0221518327814767,0.2040017893446845,0.487970877325681,0.141874976235277,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,2,1.980862232,4200.000001215659
6835,0.4394263125886881,0.9349764258214744,0.008008867950672,0.2661347104373419,0.3560832140225183,0.0126340903972739,0.010962289928654,0.0108867060429725,0.3534119616259068,0.2875329397456325,0.038263808228407,1.0,0.460981492267459,0.3572400085977027,0.1594635129772204,0.9500132781253542,0.0055595223406923,0.6023520159008584,0.0072663924857671,0.0280895348853616,0.7121585105125717,0.0063445084526332,0.0055871948855687,0.0511884289605477,,0.0069812980203296,0.0347353727245209,0.4883122694430801,0.0,CC(C)(O)Cc1ccccc1,2,2.069520679,1280.0000001268174
6836,0.4422709179078603,0.7084105216602393,0.0104119242265286,0.2880102954682072,0.2930087862351803,0.0235816948864559,0.0060831476222056,0.0122672651412479,0.3473216709550782,0.3915087434122089,0.0492224791221697,1.0,0.5048191033865701,0.3617475361653993,0.1143505040082547,0.9719643955038968,0.0,0.4111294658211295,0.0094466694204486,0.0302896683678868,0.8565457455734082,0.0,0.011917200042888,0.0149057371868254,0.0072535438822354,0.0,0.0348392798921765,0.4879544192028321,0.0,CCC(C)OC(C)=O,2,1.559906625,3200.0000002660863
6837,0.9958087191494294,0.9377536798287543,0.0121578020150834,0.023837325947216,0.4853986906257086,0.0217247049922487,0.6409837533051927,0.0231495071842878,0.3544952102289391,0.3539789734298086,0.0188534893687074,1.0,0.6676373917946027,0.3574602540890569,0.2660275000375403,0.4901173348786486,0.0080140093253016,0.4977912097652874,0.0110306926958926,0.0269836353914187,0.9953466633375412,0.0264642669281743,0.0400738630296562,0.1861543432275273,0.0222338363809502,0.0166805401616718,0.1399200942422098,0.4132078749576571,0.1757400325352621,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,2,2.309369998,1547.0000011655839
6838,0.4413976542844258,0.7281462362562263,0.0067578534808685,0.3299391103752793,0.269368765127937,0.0118621935246749,0.009286029631945,0.0059087712177403,0.3470684344446922,0.3104861425504783,0.029998971518738,1.0,0.4758212299714663,0.3587219833208808,0.1341610678718667,0.9571438590050264,0.0,0.5255517757466748,0.0061313553995079,0.0280895348853616,0.8556413492630748,0.0,0.0056391571086154,0.0182557251738753,0.0145070877644708,0.0,0.0348050267463419,0.4880212319973206,0.0,C=C(C)C(=O)CC,1,2.369654156,419.000000374093
6839,0.4399789850992437,0.5285023219060093,0.011662938696332,0.3223858437793355,0.3315946112636264,0.0243535917590549,0.0096798295992467,0.0252610819904528,0.3523549303329913,0.2885472324993652,0.0103079165089854,1.0,0.499055807033069,0.3583842038907135,0.1308306214778949,0.9556049228084456,0.0,0.5009873460308679,0.0105817065067078,0.0,0.853239357411955,0.0,0.0121778110457427,,,0.0,0.0347571167414561,0.4882129222301928,0.0,C/C=C/C=C/COCCO,2,1.661,3103.798280042511
6840,0.5763666756445585,0.9363984269787428,0.0209109443971575,0.2706671880580179,0.4110082302706365,0.0255173866864474,0.012430065540518,0.0219244971505244,0.3524188119440973,0.341884966460392,0.0287893285198262,1.0,0.5772964697071787,0.3558532548404839,0.2103291290125065,0.9432254262508578,0.0055595223406923,0.5226769245075968,0.0189723604101937,0.024338748829441,0.7288640145949149,0.0063445084526332,0.017438259555959,0.0678362621375203,0.0036267719411177,0.0069812980203296,0.0347650068465744,0.4876968340469614,0.0765356040835203,C/C(=N\O)C(C)(O)C#Cc1ccccc1,2,1.813,3126.1608724982916
6841,0.5755037993633578,0.7376092394917493,0.0133098438211366,0.2892795077718521,0.4638266677234043,0.011719501361781,0.0660274083859279,0.0258725069857828,0.3524254259828602,0.3385773202585744,0.0586969588307505,1.0,0.563195321574972,0.3572439014196101,0.1590467188753956,0.949905621443711,0.0,0.5067927515789387,0.0120759325443149,0.1081397432673269,0.853360061916347,0.0115556796277628,0.0257723566956358,0.1590316419575795,0.0391923478606474,0.0060459814369954,0.2040017861001311,0.4882402688045471,0.1254813878729179,CCC/N=C(\NCCC)C(OCC)c1ccc(Cl)cc1,0,3.800427491,47.000000009700216
6842,0.5740556881448506,0.9349769604514262,0.0184524634296007,0.2704767086205415,0.3728572635585441,0.0354438884111308,0.0067812624175799,0.0359155930579701,0.3488758321595399,0.4608382966564497,0.0390059038209979,1.0,0.611580554758943,0.3610914637507599,0.1562131835859988,0.9687243356854616,0.0116075846498494,0.4293497022447591,0.0167417970223235,0.0,0.8566801710692424,0.0234134944373521,0.0250763205180769,0.0365114503477506,0.0048356959214902,0.0149018418688497,0.0348439891593753,0.4879127109377633,0.1110260212056904,CC(C)(C)OC(=O)N1CC(=O)C1,2,1.835553604,2500.000002781639
6843,0.4422976563716261,0.7157783034009804,0.0140659949721886,0.2877712205076685,0.4361160812498597,0.0353011962482369,0.0107524919372767,0.019454453114988,0.3491391574032554,0.4282926978306808,0.0375217126358162,1.0,0.5243848211777805,0.3574882538029431,0.1987244297887999,0.9512252814832228,0.0,0.3710652693150458,0.0127619834413893,0.0280895348853616,0.8565676706109498,0.0207855129896807,0.0188863928817146,0.1483397492227008,0.0299713482818298,0.0157079205457417,0.0348414354719201,0.4879387254562348,0.0,COC1=CC(=O)OC(C=CC2=CCCC=C2)C1,3,1.36596652,10001.000008703788
6844,0.5754116827399136,0.9423353909716616,0.0369841049902016,0.0312139726713854,0.5263019153692833,0.0566222954293409,0.1359441669970842,0.0260199446958296,0.3467538893029593,0.4570058840934625,0.0368463398433003,1.0,0.7557444312751901,0.35852196539949,0.260777390890236,0.844889395579497,0.0333036791547132,0.0,0.0467089312332752,0.1318270638111541,0.995194412553378,0.0522359836060675,0.0646494540726932,0.1444379337296061,0.1324776747533738,0.069427260187996,0.2040017982322476,0.4879308971068661,0.142493937845449,CC(C)=CC(NC(=O)C1=C([O-])c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1,0,4.643,10.0092001427845
6845,0.441574120227413,0.7501583339826005,0.0135157069617371,0.3303450192424306,0.3766443950661396,0.0237243870493498,0.0113745893300396,0.011754967018168,0.3488787666462601,0.3724366368664699,9.134120781371808e-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)c2ccccc21,1,3.008753974,155.00000011496724
6846,0.5740629893240354,0.937864316772034,0.0221065341752607,0.0157050777266079,0.4749106015690257,0.0461088476255224,0.1437063235612701,0.0427095312014215,0.3489242325067526,0.3995955466956128,0.0080209570596499,0.8794664123149082,0.8234737581328994,0.3570662153158417,0.2758965580835079,0.8234999046080206,0.0109853521286001,0.5263433991825114,0.0441946085738402,0.0622072743309023,0.855895707060364,0.0542307198716745,0.0571933133833961,0.1211953901937062,0.0823457121221682,0.0215504554975786,0.2040017921819003,0.4879716171930631,0.0663045738091885,COP(=S)(OC)SC(CCl)N1C(=O)c2ccccc2C1=O,1,3.66,80.02832020407463
6847,0.4399166641197709,0.7427390323375147,0.00365407074566,0.3302507625173716,0.3903934954471014,0.011719501361781,0.012373903845149,0.0067413735579888,0.3527098999753322,0.3482840643626609,0.0103079165089854,1.0,0.4685124981493507,0.3559656019166946,0.2163251686641796,0.9437693059422332,0.0,0.3794236780877774,0.0033153140209407,0.0,0.85359880006978,0.0230495558237507,0.0065464491349705,0.1462796377788754,0.0239506741958061,0.0112819549522427,0.0347526236580641,0.4882403857082982,0.0,CCOc1ccc2ccccc2c1,2,1.736551611,3158.999998750341
6848,0.6027239284533643,0.941403473600285,0.0673845483877352,0.0320215561543321,0.6120448475845492,0.0641810172885227,0.1359584477739537,0.0262860389827854,0.3449565907927424,0.459440774626021,0.0145387629168595,1.0,0.6921804340303712,0.3559416998463851,0.2916898837676193,0.8461013497801878,0.0200862138970232,0.5284997542877614,0.0671575582335086,0.1440155569697115,0.8553475358308881,0.0605393544351145,0.0824906873648253,0.5403442370180599,0.2020195886666154,0.0333782065650611,0.174561095653682,0.4878236837962098,0.1443647184447029,O=S(=O)(O)c1cccc(N=Nc2ccc(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1,3,2.008666237,6251.000000738806
6849,0.5746748367933237,0.9352020987251194,0.0,0.259337688830044,0.4776486985472165,0.011091493833384,0.0109236343889272,0.0254591729411071,0.3526080513804278,0.368779696206337,0.1147100698346902,1.0,0.4075660742955316,0.357273487198934,0.1145291789030875,0.950184476286176,0.0,0.5227729016434345,0.0,0.024338748829441,0.5754772518025013,0.0063445084526332,0.007365001452101,0.0524113412101308,,0.0069812980203296,0.0175632005014267,0.5354331527169445,0.0630147620896203,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1,2.881587204,400.00000018167464
6850,0.5742947336501969,0.7436511465057599,0.0197351491518042,0.1176938845064922,0.4573585120909456,0.0354438884111308,0.1356454357420137,0.0544423719804416,0.3488857088425878,0.4239938297053491,0.0466609714865643,1.0,0.6477877892509233,0.3598943846858516,0.1753068212576902,0.8493259706157065,0.0,0.4137890573904478,0.0269930496937914,0.0308318529378149,0.8565805611390194,0.0411099778889712,0.0394170116706952,0.0972911196527663,0.0387730376799495,0.0590689645800446,0.1745016985752027,0.4879127736209877,0.1433100711632398,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C,3,1.45385715,10000.999994564934
6851,0.5957119387868948,0.7285197564548276,0.034561254181595,0.2885107051697484,0.3997703345396962,0.0126340903972739,0.008655968111508,0.035443840724933,0.3524378108103932,0.3488780264709256,0.0193148488112453,1.0,0.627099607508501,0.3592325034163015,0.1507069731861587,0.960030019857514,0.0060587090966886,0.4904207233165951,0.0313571954526678,0.0594635723931046,0.7346816223657745,0.0094099417609976,0.0380850747606032,0.0552791105618629,0.011514283189158,0.0036275888621972,0.0347353608455482,0.4883120364415411,0.436518360975344,CC(O)CN(C)c1ccc(NN)nn1,2,2.205094286,1230.000000321387
6852,0.4413986830614513,0.9361355368172438,0.0067578534808685,0.2661661272369747,0.2713724998723041,0.0118621935246749,0.0079531691193133,0.0059087712177403,0.3472372716914616,0.2949237228556207,0.0409576424125007,1.0,0.4549299252087643,0.360014091970145,0.1050752565993125,0.9633860294155192,0.0,0.5190803554480135,0.0061313553995079,0.0236892679203112,0.8556410630698768,0.0,0.005527780421912,,,0.0,0.0348050407508665,0.4880212149377573,0.0,CC(=O)C(C)(C)C,2,2.215368817,609.9999997768825
6853,0.442757696796938,0.9400759494480776,0.0135157069617371,0.0316142328579134,0.2707471917108931,0.0208265225705754,0.1359641590991491,0.0085720004606992,0.3416290611594718,0.3938912912639667,9.134120781371808e-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,0,3.567309477,32.00000003020785
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6878,0.9965248810574324,0.9361573199857224,0.0208238484530572,0.2641460551985869,0.5919562413024002,0.079750447261285,0.0120184518901517,0.0119430526340635,0.3489166664213132,0.4651248539420723,0.0553677613907235,1.0,0.576356397549725,0.3569045883759226,0.2622302166838637,0.9483661593643412,0.0234517814358883,0.3849618774353465,0.0188933388408972,0.0258894014028364,0.9966211114380032,0.0655371390488433,0.0424425983714237,0.6082418191178735,0.2592888833221853,0.0364592637582459,0.0608764194637592,0.4131878897161076,0.0,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21,0,6.202963252000001,0.340000000137434
6879,0.44225431309539,0.736754329941622,0.0147667214315406,0.2813697007124551,0.4656002268801118,0.0244962839219488,0.0118327816558719,0.0112589689847476,0.3473516476711111,0.404708633303635,0.0285147803335563,1.0,0.4850929061857836,0.3566190985759994,0.2173022086130476,0.9469763396814262,0.0117990747112911,0.5806879425303979,0.013397747885275,0.0,0.8556561286008696,0.0136396140627531,0.0113756085118136,0.2402777123005133,0.0556857392195269,0.0130272794573251,0.0348385903922874,0.487952903453234,0.0,CC=CCC(C(=O)O)c1ccc(-c2ccccc2)cc1,2,2.425436395,1000.0000009417806
6880,0.5742302066674176,0.7690064652317138,0.0168966131554464,0.3114733052020816,0.5005856449484625,0.0226480012839626,0.0120136897532872,0.0264517811884507,0.349036124100554,0.4267303427364612,0.0199652727488814,1.0,0.5516285810748409,0.356435985542731,0.2131443368521309,0.9458017009152878,0.0,0.3733511844426004,0.0153301844435265,0.0773092171141717,0.8559390720221866,0.033760601988553,0.0259145544841557,0.2338622197041305,0.1806189509641986,0.0142925783821346,0.0348195461631229,0.4879681601625565,0.0523610986999531,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,0,4.363601237,13.999999985296418
6881,0.5732484726971305,0.7690612459872436,0.0354797205011975,0.3140515977448046,0.5091348754133889,0.0480779788084048,0.0119377448897325,0.0169170791692798,0.3489041579127785,0.4155847022186986,9.134120781371808e-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,2,1.826178366,4944.000001297472
6882,0.4394277183185602,0.7120931167073852,0.008008867950672,0.3148273759177743,0.3393856085403106,0.0126340903972739,0.0109554229792747,0.0052246875684245,0.3526675791855258,0.3306691719059324,0.0292568759261472,1.0,0.4704288945375373,0.3572333757022751,0.1682854339088961,0.949942776459951,0.0,0.6111516257447425,0.0072663924857671,0.0,0.7121831848791544,0.0125062767852494,0.0058352432495183,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347353872172342,0.48831223495719,0.0,CCCc1ccc(O)cc1,1,2.435187971,499.99999988927436
6883,0.5747731747527538,0.9386544633469456,0.0208238484530572,0.23913412347129,0.5974680085473401,0.0693463774396799,0.0097398487292211,0.0864635832662545,0.3468283180497647,0.4027360356765014,0.199970264523182,1.0,0.4959427179511849,0.3588948422095827,0.130692798186875,0.9581074808642142,0.0,0.418653644723483,0.0188933388408972,0.1404476744268083,0.8568692441644093,0.1155179795242968,0.0400825261503831,0.4508801621746043,0.1654114540435794,0.1171748230347431,0.0348580432081195,0.4878634921615755,0.070997962508078,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1,1,3.452708501,201.99999990986828
6884,0.5770049077951402,0.7441617739497032,0.0663512737781824,0.1202053616558714,0.5586140152707978,0.0953236031134223,0.1355421800478939,0.1231514335945397,0.3488821209873766,0.4962935317983922,0.0205244918101572,1.0,0.7265397023844443,0.3614155347194223,0.1801133911726817,0.8521849420939883,0.0238228876076494,0.458635529268632,0.0692875487150014,0.1849911176268895,0.8575057197835102,0.0,0.1085995637021816,,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,0,4.313,25.22279157329248
6885,0.4394279954989422,0.7399238866932845,0.008008867950672,0.3045481022061513,0.3863608156499329,0.0126340903972739,0.0111977213547643,0.0052246875684245,0.3526357608271087,0.3300943918923122,0.0584224106444807,1.0,0.4462732763673919,0.3570282913370829,0.146942076816132,0.9489374145219756,0.0,0.6029529500800743,0.0072663924857671,0.0,0.7122064681373484,0.0161929921688284,0.0058721018636157,0.1119592316458602,0.0239506741958061,0.0052359735152472,0.0347353950872534,0.4883122087673228,0.0,CCCCCc1ccc(C)cc1O,2,2.074999186,1500.000000221736
6886,0.996523878564944,0.9361528021857252,0.0228230962608127,0.2756779510754364,0.5109654125406088,0.0796077550983911,0.0114488005935264,0.0255094621089086,0.3490019148586063,0.4842023789062564,0.0189540337415817,1.0,0.6927426404051095,0.356852927366348,0.2411372217749707,0.9480980117609292,0.0177072622509434,0.3710028981914088,0.0207072430452039,0.0265388823119662,0.9966192600110628,0.0182532148832433,0.0486784675909234,0.2043594276601419,0.0724797404081113,0.010729178520388,0.0608763640383219,0.4131881273895161,0.0492623547668746,CO/C=C(\C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,3,1.866078118,5000.000003371426
6887,0.5736094652983457,0.7459421173447662,0.0342960074427443,0.3131739116670248,0.4727573938179029,0.0489925678438977,0.0111832847178143,0.0223925607543759,0.3472822096804024,0.4275142430602109,0.0190403006249754,1.0,0.6009117757497006,0.3572339123842432,0.2350148325263907,0.9499454570591194,0.0059250464290919,0.5517654133284492,0.0311165388552647,0.0280895348853616,0.8558281578046025,0.021916218546247,0.0298427123274938,0.2117954672239195,0.0581825000111834,0.012091962873991,0.0348452542462189,0.4879096824281818,0.0603892047580481,O=C(CCc1ccc(O)cc1)Nc1ccccc1C(=O)O,2,2.015809659,2751.0000001697217
6888,0.5911806202420038,0.9374939133536644,0.0129337476988855,0.2663016687136005,0.387300025827727,0.0,0.0110093219788098,0.0122503963316724,0.3418064364010358,0.2971773767654398,0.0286976568648714,1.0,0.5752830191860313,0.3571947881598597,0.1722929068444585,0.9498040796037656,0.0,0.5595548842092852,0.0117347030405344,0.0308318529378149,0.8586006369687839,0.0044862449501523,0.0184947917085148,0.0392661070671372,,0.0069812980203296,0.0349000479486406,0.4858769880341484,0.1862172225620075,CN(N=O)C(C)(C)c1ccccc1,2,1.928773696,2099.9999987039105
6889,0.4413978827883449,0.734970215323625,0.0067578534808685,0.2667303959231236,0.3574748821040365,0.0118621935246749,0.008240714024446,0.0059087712177403,0.349126086800991,0.2962901246078354,0.0591645062370716,1.0,0.4381044047802315,0.3598707741813891,0.1178610781917557,0.962743207575765,0.0,0.520662510653584,0.0061313553995079,0.0539789362881981,0.8556384540241997,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0128254634190825,0.0348050360565884,0.4880212008208493,0.0,CC(C)[C@@H]1CC[C@@H](C)CC1=O,2,2.489,500.30358994989183
6890,0.5734097558418998,0.7400922386137563,0.0273600031671252,0.3357220235086646,0.3572010455893621,0.0118621935246749,0.0111588741687792,0.006034055035829,0.347340204126931,0.3686537712963058,0.0103079165089854,1.0,0.6127182829892746,0.3570296322663943,0.1944424727586091,0.9490188945485448,0.0058633814946676,0.5597772158660748,0.0248235484276503,0.0492196822288101,0.8556444448142015,0.0154168328399009,0.0171521204147794,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0348051537985517,0.4880207025001117,0.1965806041019466,Cc1ccc(C(N)=O)cc1N,2,1.879292278,1982.9999981886147
6891,0.5760254980127069,0.7070448257436697,0.0257883172667709,0.3003809970228983,0.3976874307072727,0.0,0.0066469624748944,0.0375042307944652,0.3473632334679229,0.3176636713928953,0.0474637397507181,1.0,0.50648496565561,0.3612946196971939,0.1080393285181363,0.9698919758817188,0.0,0.542790708110357,0.0233975682907993,0.0572634389105794,0.711861029158398,0.0,0.0250757713231327,0.0230289049177538,,0.0,0.0176808950552739,0.5352486953266699,0.3371463093503374,N=C(N)NCCN1CCCCCCC1,2,2.276164075,1050.0000006946004
6892,0.5735183291802113,0.937868302555388,0.0120707060709831,0.0208925547010304,0.4344147186790374,0.0223844605761725,0.1429084670697126,0.0133573699008581,0.3514545596153709,0.4212667286853058,0.0294397524574623,0.8826982222267038,0.7926628825929788,0.3574576756922637,0.2395533247646379,0.8270247215030185,0.0065931490940592,0.4406865860787353,0.0260016881880713,0.0795080238120372,0.8537762552690068,0.0161929921688284,0.0443325348388154,0.072781755316891,0.028336852384863,0.0052359735152472,0.2040105842160285,0.4882567051893984,0.0713755323637759,COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl,1,3.065806477,270.00000016083015
6893,0.9965231693354248,0.9364999044888996,0.0113541439854312,0.22885283335746,0.4483112336687083,0.032587057488373,0.209179534646089,0.0101390340728975,0.3524263318187162,0.5009368282018751,0.0478450202736453,1.0,0.7067900370733271,0.3570527419389638,0.2435044051115165,0.9489443475495912,0.0119117249191058,0.5697609484489312,0.0103015391246565,0.0195670613903706,0.9966167234127176,0.0475994263881897,0.0364504800495255,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965429896575,0.4131885908410243,0.1428131406923833,CC(C)(C)c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1,1,3.299868527,161.00000000141566
6894,0.5749353417756329,0.7316015598559773,0.0085472792414735,0.1184755120201019,0.3897503728477042,0.011719501361781,0.1356451548394058,0.0179688346908675,0.3548196271861652,0.3342242708376355,9.134120781371808e-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)cc1,2,2.630812162,500.00000042128266
6895,0.5761596937560822,0.7484398058713903,0.0107088422177794,0.2980572101399922,0.4838448139574635,0.011719501361781,0.0660274764463738,0.0097176174564247,0.3491753170682956,0.3551754360540479,0.0098403691026644,1.0,0.6012463818827651,0.3570589755471674,0.2625912663596209,0.9491136119566028,0.0,0.3859218086860541,0.0097160611339595,0.100530920140328,0.8536019569552763,0.0334718981740098,0.0265259158572757,0.2214448583850662,0.0491289163391381,0.0162807416861888,0.2040017868818918,0.4882402305948754,0.1183724195282085,C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1,2,1.948390608,3499.9999975888354
6896,0.6027278446740894,0.7545067705734969,0.0561293770660543,0.2899523014149419,0.6273130987338531,0.0474487740986997,0.0661514562960452,0.0359131392748114,0.346850710649809,0.4260003837283334,0.0792213143094543,1.0,0.6828580987189754,0.3566823698558456,0.264735446483364,0.9470553201753764,0.0352015825430689,0.5247578380178408,0.050925809522099,0.0984393644576202,0.8561823638170913,0.0644685928883398,0.0874108359077075,0.3722003526169203,0.4013506140970694,0.0195409191859877,0.2040282067452945,0.4879708574881761,0.1525034633065509,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,2,2.336705586,3475.0000031629916
6897,0.9956554702425432,0.7069455370200161,0.0170589283239969,0.3364681416024586,0.204328640270571,0.0227245460207992,0.0037250021751535,0.0127812991995425,0.3472448454013672,0.4020671601563139,9.134120781371808e-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,0,3.909094128,9.499999992316948
6898,0.5743052828805835,0.7693587668342182,0.0402660385201607,0.2842996478787893,0.4938448998761058,0.0590255832975868,0.0104533889499215,0.0743214029371479,0.3472039821338429,0.4635762609969335,0.0193148488112453,1.0,0.6568828099256284,0.3576974339267931,0.1971238505323551,0.9521402850667428,0.0121067714058457,0.4325375837041009,0.0365331082415904,0.1700114935140603,0.8566838601500039,0.0972882396182575,0.0495320384198664,0.1439335775325024,0.1744995903326182,0.0690294331710643,0.0348533670224468,0.4878987204142088,0.1576963632258972,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,0,4.070792682,27.2999999766932
6899,0.595898743107443,0.74750139832444,0.0245689740493675,0.3559481069387794,0.438140653785715,0.023439002723562,0.0082882309275567,0.0344003557339987,0.3524454205138614,0.3931524302968857,0.0205244918101572,1.0,0.6564691863544585,0.3596767973339884,0.1992395453812255,0.9622381725950216,0.0,0.3926535185616431,0.0222912663206479,0.07798731645994,0.8537632800235379,0.040872708877682,0.0403151242965552,0.0534507389965933,0.0504832279076509,0.0151314291204099,0.0347669633710039,0.4881712669377497,0.3069476849065234,COc1cc(C)nc(-n2nc(C)cc2OC)n1,1,2.721336274,445.00000006717227
6900,0.4426604750574747,0.7294351395751264,0.0208238484530572,0.2922448437813836,0.3403729217590939,0.0471633897729119,0.005502732234996,0.0244719548651831,0.3488771479837305,0.4575253850578938,0.0385383564146769,1.0,0.5964067070658906,0.3623115957670172,0.1909326136994999,0.974150766359128,0.0239675110515612,0.4247934780050082,0.0188933388408972,0.0,0.8569189029322766,0.0195360195360195,0.0246360467597877,,0.0479013483916122,0.0030229907184977,0.0348590515421249,0.4878600196809292,0.0,CC1OC(=O)C(C)OC1=O,2,1.719251743,2751.0000013985905
6901,0.4399180668370843,0.7702313043887189,0.00365407074566,0.2843832454712901,0.424508773553154,0.011719501361781,0.0662197964075838,0.0067413735579888,0.3525888277963634,0.4006560166560605,0.0292568759261472,1.0,0.6661728820013805,0.3574492342248817,0.3193323517739504,0.9502631972456004,0.0,0.3843716578492364,0.0033153140209407,0.0,0.8536025272499838,0.0185823582619016,0.0358234186975164,0.053935351258655,0.1323839235092896,0.0034008645583099,0.2040369863231819,0.488240370953799,0.0,CCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2,2.730305743,600.0000005841403
6902,0.5769661469433192,0.7312606801427658,0.0130723094281359,0.3416796072134861,0.4267084706260995,0.011719501361781,0.0117705186103584,0.0072497633910528,0.3253628541309333,0.3453881518408661,9.134120781371808e-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)cc1,3,1.320661316,9999.999992693209
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6909,0.4414071022199941,0.7596208404101283,0.0147667214315406,0.3189694196251775,0.3909460867379127,0.0244962839219488,0.0124928492626551,0.0115792732019162,0.3418411599421991,0.3831780362292624,9.134120781371808e-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)ccc2ccccc12,3,1.495548625,5501.000005712199
6910,0.4399134549724943,0.7296943761832524,0.00365407074566,0.2270829523572979,0.4443051797693248,0.011719501361781,0.2091794313031839,0.0121294814454369,0.3524270746795364,0.3061596529282883,0.0769038226553214,1.0,0.4824179689762511,0.3570220949879936,0.1554582266588157,0.948938979844824,0.0,0.5004705451459595,0.0033153140209407,0.0522213511292172,0.8533589810329846,0.0084593446035109,0.0124778940398324,0.1477722605331671,0.0349164124699611,0.0060459814369954,0.5908965428501906,0.4882403863138937,0.0,CCCCCOC(CBr)c1ccc(C(C)C)cc1,1,3.097991275,250.00000009590954
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6912,0.5736029241354761,0.752201305520964,0.0151744888061917,0.2883638002240266,0.5257710731354758,0.0235816948864559,0.0116856960806375,0.0060968568336358,0.3491003692837205,0.4286915671617207,0.0599066018296624,1.0,0.5065621578206927,0.3569665757780826,0.2052922345929332,0.9487206241927064,0.0,0.4480991597245341,0.0137677125051633,0.024880933399369,0.8566185552864107,0.039267779137946,0.0196063617776417,0.303075283127361,0.174534600142954,0.0165179284674899,0.0348393874267744,0.4879540741102305,0.0462435787459987,Cc1ccc(C(C)C)c(OC(=O)c2ccccc2Nc2cccc(C)c2C)c1,2,2.028217911,3499.999997561717
6913,0.5760511435550992,0.7564853103450649,0.0220629862032106,0.2755032196075467,0.4982294553265285,0.0356930943030305,0.01171718205423,0.0242076220828107,0.3489078955945566,0.3610039573982524,0.088330040955405,1.0,0.5327060709210447,0.356619629184924,0.1713445161380688,0.946979518539426,0.0058740282821991,0.4613266030150755,0.020017600258616,0.0561790697707233,0.8558606500812259,0.0328793690235354,0.024903571216685,0.2155632128773522,0.1866006162823624,0.0136034582332398,0.0348192509836233,0.4877229017917018,0.0517799031781271,CCON=C(CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O,2,2.465082387,1129.0000009072373
6914,0.4426022726175294,0.7500922084921313,0.0208238484530572,0.2995910520075607,0.5087324705116617,0.0471633897729119,0.011166577868019,0.0254887345313112,0.348887310367371,0.4366190319356061,0.1152692888959659,1.0,0.4892609742263936,0.3570628341700668,0.1473107389475356,0.9490914831371192,0.0118500928581839,0.4137633047711574,0.0188933388408972,0.0,0.8568413522341708,0.0084593446035109,0.0250608805740903,0.1720578416198137,0.0575264994862477,0.0060459814369954,0.0348578332740923,0.4878635238563679,0.0,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC,3,1.402,14365.475019793947
6915,0.5747356240287298,0.7446709237981406,0.0154041053860923,0.1126316715761993,0.4296871769077253,0.0,0.1358737368882177,0.0051008047451051,0.3548198419906883,0.3633252630016326,9.134120781371808e-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)nc2c1,2,1.8863449,2939.999999409456
6916,0.5760717467818417,0.7388027783056093,0.194247708782834,0.2728562502745263,0.7107211445705025,0.155752309565972,0.0082370399844763,0.1891859352937103,0.3488720802514838,0.4156123678656556,0.3121586509063097,1.0,0.6131026180457393,0.3606545374026058,0.1374800633924374,0.9667097591842738,0.1494545022138205,0.5494505769903273,0.1762396508683391,0.0567212543406513,0.8574347261344073,0.0,0.1785388639731406,0.0,0.593700753857775,0.0,0.0349163367284046,0.4879708537695096,0.2348257493536489,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,1,3.985208171,121.00000013015978
6917,0.5756032383768057,0.9378817022726542,0.0165878184445456,0.0242826807652965,0.3871083602339126,0.02248664393561,0.1391556867919505,0.0433066303552882,0.3513628235581781,0.4505586814697064,9.134120781371808e-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,0,5.212999999999999,1.4714167562754605
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6919,0.6024043306888351,0.9418093012987157,0.0823690096795265,0.0320133766014297,0.5664967637623695,0.1089056163300579,0.1359996650053021,0.0445598829166336,0.34495655345713,0.4680204228853026,0.0217624737713825,1.0,0.7587288345853843,0.3559492839563358,0.3103308733605356,0.8460831651451314,0.051199793873435,0.5345278454511375,0.08376286345432,0.07069026762823,0.8556588144874293,0.0470299977194989,0.0918234805646398,0.323217967770411,0.1894766723131378,0.0196494396702353,0.1745704721687626,0.4878236837761448,0.0742256505148211,O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1,3,1.82812556,7999.999994853891
6920,0.4423376816399991,0.7695420609547988,0.0171697777073972,0.3159868708062059,0.4937378279061868,0.0354438884111308,0.0123212744967107,0.0119430526340635,0.3472389175988303,0.4033842343007442,0.0409576424125007,1.0,0.5076095847951614,0.3564512768271501,0.2362267620930039,0.946142447090536,0.0059250464290919,0.4451058701296777,0.0155780248199565,0.0789671660267689,0.8566707229118415,0.0682184482258368,0.0183225901398118,0.2260709947485024,0.2569663580932579,0.0273888809140397,0.0348439896133352,0.487913099107646,0.0,CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21,3,1.583143491,8000.000008342204
6921,0.5737476928867531,0.5129937598890505,0.0253647142659197,0.3020136525806707,0.4054099697048289,0.0,0.0066475081070271,0.0265265607887901,0.3524254231373009,0.208627948474189,0.0758871788764607,1.0,0.4566293760901079,0.3614427139609861,0.0840661280837584,0.9706206878104024,0.0,0.6576988473679909,0.0230132361128571,0.0,0.5697730417285716,0.0,0.0179740659455027,,,0.0,0.0174656697718524,0.5356617279640876,0.2255522774617564,NCCCCCCNCCCCCCN,2,2.424730436,809.9999994067151
6922,0.5746750934657212,0.9352028909147924,0.0,0.2593362971783663,0.4934449625935833,0.011091493833384,0.0660860214643938,0.0254591729411071,0.3525789098680628,0.3719718407229502,0.1147100698346902,1.0,0.4809819457173617,0.3572685987851948,0.1411739853692095,0.9498958345009446,0.0,0.5228040198080892,0.0,0.024338748829441,0.593299866566423,0.0161929921688284,0.0190360416415826,0.1007856817674818,0.0239506741958061,0.0052359735152472,0.2040106088377916,0.5354331402567781,0.0577819680176206,CCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1,2,2.70888867,730.0000008287199
6923,0.440517322786716,0.937862867033582,0.00730814149132,0.0157048413877112,0.4374066719175421,0.0223844605761725,0.1437067106590966,0.0202524250146473,0.3513661231345443,0.3751057955506267,0.0245362710914386,0.9009969705394686,0.6891052613927111,0.3572438436630132,0.2408599888880071,0.8234988034230902,0.0056513233957859,0.5260378860527282,0.0398556060415581,0.1065910289407324,0.8535443536092505,0.0220989586662641,0.0390484246940461,0.1096168434046578,0.0345428495674741,0.0252841765656193,0.1749165823668101,0.4882537318446002,0.0,COP(=S)(OC)SC1CCSc2ccccc21,0,4.7873386,4.999999999008251
6924,0.4424473057064089,0.7707337837222453,0.0303806488647835,0.3105365025104566,0.4758775845039101,0.0590064787305864,0.0119240552553696,0.0242923527589155,0.3472306856861493,0.4111121850181696,0.0489479309358998,1.0,0.5541727615046984,0.3564354134612365,0.2049228571254126,0.9460195267586824,0.0059250464290919,0.3710333131175679,0.0275641601264344,0.1040812411429077,0.8560911229887191,0.0489937369970109,0.030325944579726,0.1752233545143827,0.1617277100221202,0.0195686433504155,0.0348529269335767,0.4878988222560781,0.0,CCc1oc2c(OC)ccc(C(=O)CCC(=O)O)c2c1C,2,1.918801431,3500.000001573556
6925,0.5741369539179491,0.7478734352673122,0.0049367564678635,0.287914365908062,0.4590512360068265,0.011719501361781,0.0115035519559564,0.0254350015223226,0.3548436929099975,0.3226282323373523,0.0187556297499695,1.0,0.5047801799594007,0.3569210227055834,0.1997050883319893,0.9484476930901924,0.0,0.5058210577535465,0.0044790862233077,0.0572634389105794,0.8533600436828409,0.0145902112202397,0.0139149261819775,0.2233906096462571,0.0575264994862477,0.0130272794573251,0.034752593619883,0.4882403286377942,0.0700971173617701,CN1CCOC(c2ccccc2)c2ccccc2C1,1,3.500622351,79.99999991018733
6926,0.5771546915345855,0.7592570728324786,0.0291375522080801,0.1126741841029878,0.3591764443442724,0.0,0.1358736078120275,6.257541731269304e-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,2,2.152035619,1150.0000011946495
6927,0.3445524667892234,0.7099347947204697,0.0,0.3031651258805014,0.204328640270571,0.0,0.0660265369728007,6.257541731269304e-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,2,1.30708138,4464.999997325392
6928,0.4406896050247175,0.9356436468135928,0.00730814149132,0.2536217956097719,0.4396454713910425,0.023439002723562,0.0093884495859255,0.0197786656221725,0.62636010659848,0.3158185963492216,0.0662196999478287,1.0,0.4738125491029075,0.3588610048348378,0.1534107102517292,0.9579351384163584,0.0,0.5095509020858324,0.0066306280418814,0.0495786693231476,0.853980964710111,0.0288047740115614,0.0137101929400686,0.09822086362847,0.0145070877644708,0.0328710064493077,0.0347835318251071,0.4882009955285435,0.0,C1=CCC(C2OCC3(CC=CCC3)CO2)CC1,3,1.654677214,5190.000005583773
6929,0.5769655369527886,0.7034436020315302,0.0174271066331479,0.2981751785751884,0.204328640270571,0.0126340903972739,0.0054493281780778,0.0113950958760366,0.325330390695935,0.3428405363564735,0.0193148488112453,1.0,0.6568006090729647,0.362059169110731,0.161831950948488,0.9742682674198314,0.0060587090966886,0.513047751073005,0.0158114976383326,0.0,0.7230549256454235,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0347353293373385,0.4883122654419789,0.2082107903580994,CC(O)C#N,1,3.119347549,54.000000040791534
6930,0.581581865048834,0.7463626085449943,0.0318771155406876,0.3254649858342064,0.4378816594150142,0.0359051807737709,0.0107107595433485,0.0169824361421319,0.3472144323791436,0.4291167327182795,0.0095658209163945,1.0,0.6865065053293439,0.3574271429424057,0.2778076196523533,0.9510170096959872,0.0166135706062925,0.5242478259050993,0.0289218943625293,0.0774587431513828,0.9952013785471936,0.0467833053765596,0.0371736698866597,0.1258391279061654,0.0592985558085565,0.0234562197370058,0.0349611231188609,0.4852862125507068,0.1556709435245826,C=C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O,2,1.968,2499.4984027877945
6931,0.5775910497474126,0.7204498470960509,0.0248342207882182,0.2877092473874658,0.415580264349676,0.0,0.0660245604505467,0.0273924764203006,0.3529471025334518,0.3781225959204951,0.0573039725219291,1.0,0.6374606666887278,0.3622026904308133,0.1878580264990926,0.9744361089627764,0.0,0.5627114784935106,0.022531922918051,0.0528631719455289,0.7226993670034549,0.0280806185998005,0.0392649425231374,0.0368852074731543,0.0492522549660833,0.0164830518372659,0.204001784366804,0.5350171631473245,0.4189567439704613,CC(C)Nc1nc(Cl)nc(NC2CC2)n1,2,2.423873835,858.0000008935154
6932,0.5884676420053718,0.7607433591393261,0.0245452206100674,0.1140344534118834,0.446485142421176,0.0118621935246749,0.1358732798833126,0.0476211416051332,0.3491099813157745,0.3831603509057064,9.134120781371808e-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)nc2sccn12,2,2.279910178,1500.0000005276524
6933,0.5735176965054609,0.9378633533769368,0.0224826302975118,0.0208932247070312,0.4304212954174977,0.0459661554626285,0.1429084083820743,0.0260704494578574,0.3490682222296778,0.4299986422652931,0.0499645747147606,0.8838418795908283,0.6855459838695322,0.3592305282503582,0.1578380684438703,0.8270247131801985,0.0125181955231511,0.4150343082073804,0.0354483576085199,0.0597353566207408,0.8565851476365666,0.0,0.0444827465859532,0.0268512759476997,0.017271424783737,0.0,0.1748346402591697,0.4879274368463512,0.0707012390090218,CCNP(=S)(OC)O/C(C)=C\C(=O)OC(C)C,1,3.67467438,59.50000003705441
6934,0.4422927496483633,0.9389795444501314,0.0307844573328846,0.2375493116452559,0.5298132447798549,0.0497644647164967,0.0098389632388498,0.0339240099021955,0.3472674794093969,0.3937227039340166,0.1434997288016574,1.0,0.4758212299714663,0.3588588418262632,0.1341610678718668,0.9579167617051264,0.0059250464290919,0.580299604894569,0.0279305328568093,0.0280895348853616,0.8556550322994942,0.0880590723299978,0.0230620058755264,0.3304128646578586,0.1416426457680099,0.0814015047981021,0.0348419919659722,0.4879320320823239,0.0,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,2,2.593928171,999.9999992677931
6935,0.5761622443459735,0.774265718331873,0.0393990379857083,0.2968453816986694,0.5454867320015703,0.0471633897729119,0.0660276077981637,0.0357146484237693,0.3488394489148461,0.4611801064623852,0.0404900950061797,1.0,0.6690798363366757,0.3563764297486306,0.2356650048596251,0.9458341259728392,0.0174911569659681,0.4141704754096815,0.0357464844381386,0.0308318529378149,0.8569377556303829,0.0411877120258882,0.0572229121569314,0.2322833235017255,0.2520789047397771,0.0126936532200789,0.2040017906518397,0.4878631451419616,0.1255143959257587,CCOC(=O)c1c(C)cc2nc(COC(=O)NC)n(-c3ccccc3Cl)c(=O)c2c1C,2,2.249332417,2500.0000027233277
6936,0.5911809300771391,0.7079174366471187,0.0233456719254141,0.3161532281775632,0.3507257696807008,0.0235816948864559,0.0059477402554672,0.0250887597067604,0.3418023224855873,0.3964308310377464,0.0292568759261472,1.0,0.6566613506635162,0.3618632493336611,0.1409961280570922,0.9724253869659082,0.0,0.4350062106154763,0.021181372460983,0.0589213878231765,0.8586317803293261,0.0,0.0308195901139131,0.0243960032341917,,0.0,0.0349031651492999,0.4858755635221634,0.2206499375135979,CCCC(=O)OCN(C)N=O,2,2.3014993230000003,799.999999794071
6937,0.9965229316396342,0.9361512470695604,0.0113541439854312,0.2758495687638506,0.4162647643527839,0.032587057488373,0.0112660654309268,0.0101390340728975,0.3531227048010586,0.5007863557123149,0.0296381564490745,1.0,0.674404516817238,0.356908227075026,0.2393437227160885,0.948538081379172,0.0119117249191058,0.5634577522486359,0.0103015391246565,0.0,0.9966164027512064,0.0464824107998805,0.0304950040213864,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.0608762997881091,0.4131886436066677,0.1710534352380516,Cc1cc2nc(C(F)(F)F)[nH]c2cc1C,1,3.4674763310000003,72.99999995229514
6938,0.4401181260965385,0.7337381378185738,0.0400443397533601,0.2634508623544722,0.3354471008541629,0.0631704519863696,0.0062378058386327,0.0577419573770603,0.3524257317119132,0.3468107916802949,0.0271121381145933,1.0,0.564484914906153,0.3616062926218135,0.1177333698922715,0.9710706433782812,0.0312919189954356,0.6902229400392511,0.0363319624288356,0.0,0.7119029356467992,0.0,0.0283842858018058,0.042623743686067,0.0345428495674741,0.0,0.0347731980842365,0.4882576604838273,0.0,OCC(O)C(O)C(O)CO,3,1.033041426,14100.000011488886
6939,0.57667605648915,0.7429167516415106,0.0497634553336368,0.1191413313337846,0.5192952553926795,0.0714927023350667,0.1356752895329465,0.0906655158889106,0.3488821408071968,0.4958375589164362,0.0205244918101572,1.0,0.7498488328012791,0.3614155384991097,0.1882753896829418,0.8490255834075989,0.0179595061129818,0.4589218415928645,0.063325012122627,0.1233274117512597,0.8573417143232868,0.0,0.0894636239692227,,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,0,4.263,23.823203849211737
6940,0.5911661279444476,0.7274027441503316,0.0415130940834141,0.3385693744286227,0.3523513388111225,0.0237243870493498,0.0039102856938111,0.0239355333718186,0.3418155997354317,0.4258495054074773,0.0103079165089854,1.0,0.7374383653978704,0.3637041655353301,0.175769213095442,0.9817893056482586,0.0119727947494655,0.5814943995338815,0.0376645534383362,0.0286317194552897,0.8586300967761189,0.0,0.0421929442361135,0.0091278625869376,0.0072535438822354,0.0,0.0349024645102906,0.4858756491051039,0.4297992117716408,CCN(N=O)C(=O)NC(N)=O,2,2.183291541,1049.9999997908967
6941,0.5815944219250146,0.7611278852516404,0.0522140184880935,0.2668750929188854,0.5259988839380654,0.0593441834973329,0.0111970433369787,0.0362394929430642,0.3253493192962245,0.4340166968168012,0.0484803835295788,1.0,0.6581473280486897,0.3571116575857147,0.2307286841407539,0.949425170698512,0.0345436661362281,0.4062410525354785,0.0473734307932687,0.1038903291241473,0.9952021735471862,0.0221739253726951,0.0549775951634813,0.1858354443307154,0.2444988989670204,0.0101017490821426,0.0349653898238697,0.4852839705352142,0.1293825897929442,COC(=O)C1C(C#N)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.392760066,1560.0000011443765
6942,0.5747139471366329,0.7124735864313972,0.005103030542964,0.3285047951927479,0.3397515581940608,0.0,0.0100582403164239,0.0051008047451051,0.3418387464144399,0.3088278472658913,0.0197823962175663,1.0,0.4760734024146611,0.3580404055963795,0.1850720862199947,0.9541464237246166,0.0,0.5312955008960785,0.0046299455828738,0.0271096853185327,0.7151866149837772,0.0103605389184842,0.0066695755538966,0.079462659167482,0.0048356959214902,0.0046831970833925,0.0175676596691327,0.5354242087025356,0.1255423753684149,C=Cc1ccc(CC)cn1,2,2.03457955,1230.0000003958448
6943,0.5737869783620806,0.7398563305869343,0.0255428650606702,0.278765567967814,0.4442165450962579,0.0252681807945478,0.0660643494394411,0.0478476240588706,0.3524253392208898,0.3242853812075641,0.0181052058123334,1.0,0.6715434899174049,0.3574269597983803,0.1895968154439063,0.9510168513744444,0.0121174181933772,0.5946798963786171,0.0231748711409636,0.0572634389105794,0.7114631452442647,0.0103605389184842,0.0362634098278991,0.1380143941760513,0.0274887336643547,0.0060459814369954,0.204010574957009,0.4882608240843296,0.140709286164073,OC(CCl)CNc1ccccc1NCC(O)CCl,2,2.512912569,900.000000213265
6944,0.5740518216919457,0.935209657981284,0.0153486806943922,0.1198250555262833,0.4477372320531431,0.0353011962482369,0.1356126634763831,0.0296844872258049,0.3490950089835446,0.4733292586711816,0.038263808228407,1.0,0.6366016615944823,0.3572206630559472,0.1980219461862051,0.850422189674004,0.006048062309157,0.3878032833854873,0.0230132361128571,0.1106276072092808,0.8566541717036442,0.0514704013165773,0.0321912997038881,0.0884772892282439,0.0456588129002588,0.029405360275171,0.1745030878003756,0.4879387069132058,0.0709692754597764,CSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.728110184,5.000000001155212
6945,0.5738720488724145,0.7479093095776482,0.0303489776123834,0.2883078731563466,0.4641146234009522,0.0471633897729119,0.0112534783075108,0.0266304782380033,0.3488291553415989,0.4663696688199577,0.0394734512273189,1.0,0.6150712501917793,0.3569834238010779,0.1736297622827209,0.9486910564414696,0.0120961246183141,0.4598550539322767,0.0275354250103266,0.0860024547050709,0.8569453288645361,0.0146108123641646,0.0371293227573796,0.0914645022312085,0.1105991300159297,0.0045344860777466,0.034857986816654,0.487862741824447,0.115626652383418,CNC(=O)Oc1cc(C(C)C)c(OC(=O)NC)cc1C,1,3.669509031,60.00000002550139
6946,0.1778689882316533,0.4998472771394976,0.0,0.2272864781110548,0.2013510263114029,0.0,0.2091793505539138,0.0054506833047608,0.3524658694710767,0.1892582956117,0.0292568759261472,1.0,0.4668856631917988,0.3619186101310976,0.1317993633281554,0.9725435980000204,0.0,0.7486940431793292,0.0,0.0233178474462912,0.3049851956146731,0.0,0.0055860703502872,,,0.0,0.5908965411632157,0.7932816038890504,0.0,CCCCBr,2,1.665932639,2956.999997666282
6947,0.5776279364596817,0.7303879286490274,0.0213543419307587,0.2992850572839179,0.4128276638090928,0.0,0.0660245560583305,0.0350252524292981,0.3524255724873366,0.3778555917426505,0.0307410671113289,1.0,0.6214951770780192,0.3636197570765743,0.1665669190335123,0.9815418611900572,0.0,0.503901641683399,0.0193746520357033,0.0858951583658691,0.7232564829459438,0.01366484520812,0.0397177983718979,0.0365940048512877,0.0217606316467063,0.0024334605870882,0.2040017843642005,0.5350142100737486,0.4246202048281374,CCNc1nc(Cl)nc(N(CC)CC)n1,2,2.58740291,593.9999997716536
6948,0.9956560767878304,0.740340206196772,0.0188364773649517,0.3375955844704008,0.3577124487658724,0.0108623524961243,0.0111614614517657,6.257541731269304e-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,0,4.018593516,14.000000013098676
6949,0.3447267054712821,0.711622385820905,0.0,0.2975566629951705,0.2987411711330998,0.0,0.0660675988914083,6.257541731269304e-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)cc1,2,1.5866322119999998,3808.0000036114843
6950,0.5741174019822355,0.7051250223705322,0.0060452503018666,0.3161061576368261,0.2985561108916494,0.0,0.0039929684649235,0.0380958025771906,0.3527273962298491,0.2285183597147267,0.0103079165089854,1.0,0.4834678753255075,0.3636356935550542,0.0948573660247206,0.9816847085355656,0.0,0.5431689341825037,0.0054848152870817,0.1145268778211588,0.7118601471682062,0.0063445084526332,0.0137063036714888,,,0.0121673029354414,0.017507125276258,0.5355636384279202,0.3224946449992293,CCN1CCNCC1,2,1.723584239,2158.000000327762
6951,0.5799057161428658,0.7054392506328762,0.0232348225420138,0.2887538918039588,0.3848811190581802,0.0,0.0064717247609022,0.0310967002193459,0.3418143494230976,0.3050044137899417,0.0565618769293382,1.0,0.5602318131066806,0.3614698349661538,0.115786923813398,0.9707029374873392,0.0061200600423294,0.5405774550834868,0.0210807995546056,0.0286317194552897,0.8585609236285541,0.0063445084526332,0.0248529804443636,0.0286121186507239,,0.0,0.0348997716228108,0.4858983685735503,0.2780216453219608,NC(CCN1CCCCCC1)N=O,2,2.568837441,500.0000003318305
6952,0.5815761594692492,0.9378655137928308,0.0280409350937271,0.0212423184780046,0.4543944154132924,0.0457574845886798,0.1429066608793919,0.0183970731864513,0.3472810326565709,0.4696886084097262,0.0205244918101572,0.866073733439165,0.8166941626190368,0.3574364302325635,0.2432143052027939,0.8269888320543647,0.0115556003608853,0.4502303165377507,0.0404913704854438,0.1047298919473396,0.9952014067179542,0.01366484520812,0.0569450008077808,0.0774002202400572,0.0239506741958061,0.0052359735152472,0.2040017901198851,0.4852853535131438,0.0663208463050941,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.512831093,9.999999989581362
6953,0.4394281746912256,0.7417082381636696,0.008008867950672,0.2603708886067928,0.4241870750715741,0.0126340903972739,0.0110723630007403,0.0052246875684245,0.3524273810673549,0.3317782650881694,0.0686389859456524,1.0,0.4309371199256104,0.3571784507503622,0.1352032304151124,0.949676666967585,0.0,0.6099185928146942,0.0072663924857671,0.0,0.7121836431682802,0.0115556796277628,0.0058472926380981,0.154908053258883,0.0666130185854964,0.0060459814369954,0.0347354019363825,0.4883121842429213,0.0,CCCC(C)C(c1ccc(O)cc1)C(C)C,2,2.064371279,1900.0000013721728
6954,0.5740466023911701,0.958333840958482,0.0417783408222648,0.2441152904726064,0.5304705113419698,0.0841510719292407,0.0095952139804411,0.0842790468719943,0.348886452029017,0.4429149303289171,0.1041074960934161,1.0,0.5707281581225498,0.3586006058402685,0.1551061752212799,0.9565792549753874,0.0231028002071654,0.4176684267494838,0.0379052100357392,0.1127480546034809,0.8568894735574646,0.0522299782642301,0.0500613747237697,0.1547417281836491,0.0857373072676354,0.0490521307512847,0.0348682401143125,0.4878635053576857,0.0484818232831779,C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)C12,1,3.573,109.992877213291
6955,0.4423680722805476,0.7727773808607045,0.0171697777073972,0.1191951195893337,0.4461758735282649,0.0354438884111308,0.135664334304598,0.0247788652157956,0.3488472034336198,0.4344330588682677,9.134120781371808e-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,2,2.023107733,3300.0000005023967
6956,0.4423080323922546,0.739948065876316,0.0140659949721886,0.2839715913642578,0.4696664581352978,0.0353011962482369,0.0660274349102792,0.019454453114988,0.3490931539172856,0.4559906319117143,0.0686389859456524,1.0,0.5400129141848811,0.3572145683145559,0.1661208403358443,0.9497219913785536,0.0,0.3933280395508758,0.0127619834413893,0.0219728006738215,0.856542716598296,0.0161929921688284,0.0250225358027925,0.1398054589194216,0.0314766464483238,0.0052359735152472,0.2040017865644043,0.4879380021377415,0.0,Cc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C,2,2.650220072,700.000000783163
6957,0.5743379184797319,0.7521562571012961,0.002565371444407,0.1187545838439061,0.4857947070977054,0.0,0.1356956287191666,0.0388204493833676,0.3524377796635777,0.3331052351982264,0.0312369534799633,1.0,0.558387410055233,0.3574195958933047,0.2107948231822149,0.8489330288124984,0.0,0.4941446336984305,0.0205025053429356,0.0928813725099418,0.7138238554273617,0.035421707009855,0.0275326004541727,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.1745110572295001,0.535510379370545,0.121819388588024,CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,2,2.35783237,1449.9999992929959
6958,0.574948348523282,0.7400633475015616,0.0318731566341376,0.2695864617552415,0.4670226039043682,0.0604266848798909,0.0106992946446067,0.0483428472816756,0.3545078662090316,0.4390397896532046,0.0459694258768003,1.0,0.614543317818293,0.3574500583939181,0.1980965617176822,0.9509614528057596,0.0121174181933772,0.3858785197944743,0.0289183024730159,0.0,0.8540355429119965,0.0347796732800727,0.0384807151666936,0.1605285509170489,0.0618474377549015,0.0217672636436377,0.0347972134838838,0.4881472723856415,0.0607607804481269,O/C(=N\C1CC1)OCC(O)C1COc2ccccc2O1,2,2.269967237,1499.9999998432554
6959,0.5736093563794002,0.7549325135586304,0.0195292860112037,0.2928123803538973,0.4650378731680348,0.0244962839219488,0.0661586596253488,0.0111961671869409,0.3491140379131446,0.4001436152672236,9.134120781371808e-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,1,3.159720639,243.00000017668455
6960,0.4427797881767856,0.940982622769615,0.0135157069617371,0.0297595234665805,0.3570856179477237,0.0208265225705754,0.1360859465372375,0.0085720004606992,0.3457896678602567,0.4280839540913849,0.0073150520623366,1.0,0.8077755039167056,0.3574705831457448,0.3659730401883747,0.8460506184624143,0.0089837143566139,0.550321736167207,0.0152727142113108,0.0687056587714956,0.8550181797287638,0.0109890109890109,0.0297010186014334,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040311588444588,0.487991105698497,0.0,O=S(=O)(Cl)c1ccc(Cl)cc1,2,1.6960355230000002,4249.999995121403
6961,0.5737017812500322,0.7456271810176408,0.0224826302975118,0.2938935927971864,0.4270425366424512,0.047020697610018,0.0109129577021381,0.0267041231090102,0.349039899883671,0.4637839167181704,0.0093728216963434,1.0,0.6278189788561824,0.3572603709456758,0.2035089470702378,0.950064121303952,0.0122914522203351,0.462743252465165,0.0203983405470447,0.0308318529378149,0.8566556086571582,0.0188198835219952,0.0319914159250932,0.11085000041942,0.0456588129002588,0.0112819549522427,0.0348452291345893,0.4879220807642173,0.0723075502076832,CNC(=O)Oc1ccccc1C1OCCO1,0,3.95080866,24.999999974850976
6962,0.3451362308471186,0.7250394533602192,0.0,0.2549826573957939,0.2941487800783422,0.0,0.066162324926027,0.0228218258279273,0.3524213741348447,0.288601486493782,0.0159600610977008,1.0,0.6066022298048526,0.3620609484378945,0.289307257945642,0.9726408235930892,0.0,0.7235429196161074,0.0,0.0514471734594843,0.4425355947174167,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.2040281663547095,0.7932359527551174,0.0,ClCC(Cl)C(Cl)CCl,1,2.94,224.9278870657253
6963,0.5740799326692081,0.7293444247976306,0.0276014964666759,0.3181562626178519,0.4002274828068927,0.0252681807945478,0.0106955036370415,0.0369763886866273,0.3524258177424201,0.3197018953438397,9.134120781371808e-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)c1,1,2.9018745580000003,246.00000017781034
6964,0.5742288481744178,0.7068829980144584,0.0012826857222035,0.2741775975096304,0.3388082184791351,0.0,0.0075294725710199,0.0258805895575799,0.3530588269633765,0.2148619355641996,0.0474637397507181,1.0,0.4251774624717829,0.3604732484067525,0.0948027826510588,0.9658456411329168,0.0,0.5309223295778466,0.001163772202367,0.0286317194552897,0.7117723650748542,0.0063445084526332,0.0066340932801812,0.0511884289605477,,0.0222143542724669,0.0175200506172885,0.5355400927852667,0.1248744874511548,CN(C)CC1CCCCC1,2,2.060107942,1229.9999987684002
6965,0.3445536031192426,0.9356482200855728,0.0,0.0230706690903283,0.4640584885693329,0.0,0.1359021240215115,0.0187495234158608,0.3524254269887912,,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)s1,1,2.866951729,455.00000042788736
6966,0.5746312853547904,0.7372573920237792,0.0602941467566658,0.2859321241193479,0.56810151724605,0.1180511665951736,0.0067335078909336,0.1228679479940381,0.3488700814125945,0.5453756231519237,0.0409576424125007,1.0,0.6499312108208503,0.3612974853214193,0.1701823840894404,0.9698215658546506,0.0490348039313334,0.4412055370607464,0.0547044772902785,0.0572634389105794,0.8581808141783098,0.0333500714273318,0.091102830310064,0.1847870284540267,0.0542375702594772,0.0108827665865919,0.034924045166078,0.4877630658890504,0.1539039144272861,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,3,1.836351126,7500.000006557953
6967,0.5742303949566512,0.7264969677268298,0.0012826857222035,0.1190604976989538,0.269368765127937,0.0,0.1360122589810753,0.029956019970645,0.3489608761177916,0.2845386511106861,9.134120781371808e-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,1,3.338768061,62.00000000672696
6968,0.4404134379872881,0.9356418447367868,0.0109622122369801,0.0270382114779387,0.3974153363667593,0.0328512176329117,0.6409655437042592,0.0348147152773604,0.3524254054127892,0.5147962806416755,0.0491341348384037,1.0,0.5923782740245808,0.3627442453512965,0.1401181751638135,0.4909026939966304,0.00873915549145,0.4864305355519289,0.0238824733751189,0.1131519618702685,0.8539496616387251,0.0,0.0329007805595848,,,0.0,0.1744982664649566,0.4882797866118582,0.0,CCO[Si](CCCS)(OCC)OCC,3,1.5914527630000002,6107.999998904247
6969,0.5748923861356559,0.7592628789919323,0.0262237969872721,0.09489526748263,0.4959654568635747,0.0252681807945478,0.1390724693301485,0.0204632583751212,0.3524454746090387,0.3634150562558116,0.05485507271145,1.0,0.7368592481546927,0.3578719300708025,0.2524260995770639,0.8350370597130276,0.0,0.5360010604559813,0.0419676370754835,0.1532315424442235,0.7156162152470109,0.0333500714273318,0.0500371442409742,0.1673199037417133,0.1048788552505117,0.0070247956250888,0.2040105887966795,0.4882607458255291,0.1043407210810462,Cc1ncc(CSSCc2cnc(C)c(O)c2CCl)c(CCl)c1O,2,1.974385292,4300.000000686468
6970,0.5742068164329013,0.936118666938544,0.0162829826401947,0.2375528678290962,0.4341551685070484,0.0118621935246749,0.0665653149545284,0.0166091530386549,0.3417577405284409,0.3926215281014573,0.0147856943966936,1.0,0.7834027294026711,0.3574460440302847,0.3485133823451596,0.950766626540917,0.0098844765729042,0.5649121701327449,0.0147734415689373,0.024880933399369,0.8546121314817576,0.0161929921688284,0.0474344417986889,0.0901075923262934,0.0349164124699611,0.0052359735152472,0.2040426471509298,0.48802083230935,0.1465943494295596,O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl,2,2.12895858,2499.9999975164847
6971,0.5764970392525022,0.7691171068806807,0.0136067618123874,0.3180115932596467,0.4164072117942426,0.0,0.0095757798080649,0.009549401089319,0.3491080973159639,0.4140386999963827,0.0402155468199098,1.0,0.5718786155655258,0.3584528010915058,0.1996255723634331,0.9563545974741512,0.0,0.46620311042429,0.0123453242578258,0.074157852501456,0.855688414953309,0.0295822968370613,0.020059558547918,0.0959207964928971,0.071686106072974,0.0074038887300405,0.0348054040703185,0.4880199000518562,0.1774170114929134,CCc1c(C)nc2cccc(C)n2c1=O,2,2.46705447,690.0000007828609
6972,0.4394237377837346,0.7399267629691869,0.008008867950672,0.2809900405082078,0.3605433610111396,0.0126340903972739,0.0112338991604324,0.0113950958760366,0.3548454465108753,0.2914451945005403,0.0375217126358162,1.0,0.4710602384416982,0.3570062126989932,0.1856911349071873,0.9488696280450968,0.0,0.5862645573406879,0.0072663924857671,0.0,0.7113021617425619,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0171531585732289,0.0347353353125431,0.4883122742783329,0.0,OC1CCc2ccccc2C1,2,2.122,1119.0844360115564
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7000,0.4403236658306373,0.9363790088770678,0.0109622122369801,0.2526576897543018,0.541769304844692,0.035158504085343,0.0118176751796315,0.019590580006277,0.3417661194399018,0.3698965491521019,0.0462540967518062,1.0,0.4838791854563805,0.3568895824745047,0.2111046853745918,0.9482546954759448,0.0055595223406923,0.3753793836545047,0.0099459420628221,0.1026564339470801,0.8541218229113654,0.0422818729152641,0.0197794207719725,0.3801072977050463,0.145213076251479,0.0219656453513169,0.0347738059647147,0.488177393577926,0.0,C=CCOc1ccc([C@@H]2c3ccc(OC)cc3OC(C)(C)[C@H]2c2ccccc2)cc1,2,2.903652034,500.00000057420067
7001,0.5732472625984022,0.7395582912602582,0.0139551455887883,0.2954249371874055,0.3566966470951285,0.011719501361781,0.0106930549745221,0.0062329837249247,0.3529491530303429,0.351352720447695,0.0295314241124171,1.0,0.5423743605900272,0.3574337453091094,0.162199405706802,0.9509741488027824,0.0,0.3834785615335178,0.0126614105350119,0.0,0.8537187599423258,0.0125062767852494,0.0123944596927618,0.064841172515822,0.0239506741958061,0.0060459814369954,0.034752650347335,0.4882403508411499,0.1002950520196774,CC(C)Oc1ccccc1N,2,2.255298355,840.0000003790663
7002,0.5740540545138264,0.7429805111663543,0.0190027514400522,0.2981304154621328,0.5203753606467646,0.047020697610018,0.0660275557138787,0.0519512653959314,0.3491226100051685,0.3871138781072888,9.134120781371808e-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,2,1.997613745,3900.000002165374
7003,0.4423053906480341,0.7078164782650223,0.0104119242265286,0.3006326413793884,0.3930560110561135,0.0235816948864559,0.0088620059152393,0.013284044807376,0.3490241476754827,0.3896187414196711,0.0766292744690516,1.0,0.4653488765389402,0.3591557409927017,0.1188102230335739,0.9593846839804436,0.0,0.4054717477912721,0.0094466694204486,0.0280895348853616,0.8565146036588086,0.0,0.0118535798054925,0.0280140018283259,,0.0,0.0348406128150698,0.48795047680239,0.0,C/C=C/CCCCCCCC(=O)OC,2,1.82,3001.4827693239063
7004,0.4438771339338176,0.9413737882681616,0.0430491498248183,0.0320240686908774,0.5342701206400815,0.0641810172885227,0.1359581358909267,0.0262860389827854,0.3449565405340709,0.4552473616592293,0.0240132426254404,1.0,0.6354854841829765,0.3557612770645103,0.2869312732051043,0.8461019833568052,0.0200862138970232,0.5564743076251133,0.0450782133941559,0.0,0.8553404253952306,0.0467260642932366,0.0479538660938249,0.4017776316375571,0.1217383427233368,0.020943894060989,0.1745610798655418,0.4878236837962288,0.0,O=S(=O)(O)c1ccc2c(Cc3cccc4cc(S(=O)(=O)O)ccc34)cccc2c1,2,2.052154054,3799.9999969138194
7005,0.3445409184788555,0.7106917337773564,0.0,0.2919504554408125,0.2985561108916494,0.0,0.0660244162130256,6.257541731269304e-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,ClCc1ccccc1,2,2.240851266,726.9999998670842
7006,0.574970936507172,0.9423415429511331,0.0472733031136799,0.0312173942125254,0.5430667120791811,0.0798521058681622,0.135912873403072,0.0567115709007307,0.3467206008723285,0.4411557881992521,0.0481813532670236,1.0,0.6663258191232382,0.3572631523896915,0.2178109590227221,0.8463985234178045,0.0394105053106543,0.4128996014882514,0.0459007560927425,0.0757997989324356,0.8570513212113381,0.0848463258550848,0.0638722838755638,0.1678977263089727,0.1800759117658069,0.0560970617517413,0.1745499643943136,0.487863526741119,0.0848085625689116,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C,3,1.748669555,8000.000007343215
7007,0.5755040569230083,0.9356425846146236,0.0133098438211365,0.2537936983673918,0.4660531947831119,0.011719501361781,0.0109581657186698,0.0258725069857828,0.3524300340772195,0.3361670316396984,0.0586969588307505,1.0,0.5115479428393702,0.3572462276398498,0.1505733633104074,0.9500429579156024,0.0,0.506796805124271,0.0120759325443149,0.1098562105138165,0.8533600883101717,0.0178157630225504,0.0202099561914221,0.1295311502719572,0.0345428495674741,0.0130649494880503,0.0347526028153758,0.4882402670805903,0.1281391407454425,CCOC(C1=NCC(CC)(CC)CN1)c1ccccc1,1,3.04045676,249.9999998991529
7008,0.4399137789093255,0.7287429745668541,0.00365407074566,0.2270819732859385,0.4795393115641132,0.011719501361781,0.2091794568464193,0.0121294814454369,0.3524254231373485,0.3058659641740231,0.1148017414896449,1.0,0.4610387094286975,0.3570588982715956,0.1422170338194228,0.9491183693376044,0.0,0.5004679731361984,0.0033153140209407,0.0522213511292172,0.8533591426726719,0.0094099417609976,0.0124500985939653,0.1604003266834203,0.0190096627068851,0.0060459814369954,0.5908965433663542,0.4882403535638914,0.0,CCCCCCCCc1ccc(C(CBr)OCCCC)cc1,1,3.169541598,250.00000022071788
7009,0.4413997072006357,0.937148211665588,0.0067578534808685,0.2577152741666375,0.4581871766418128,0.0118621935246749,0.0118618386167106,0.0059087712177403,0.3472740998064106,0.3295911064830626,0.105794809187385,1.0,0.4317970950401121,0.3565400984666572,0.1517704579728548,0.9465736835626436,0.0,0.5256239059983494,0.0061313553995079,0.024338748829441,0.8556420875974459,0.0309895835025933,0.0056928049533609,0.1348405765910827,0.0737783374074686,0.0113362151943665,0.0348050721536954,0.4880211187038471,0.0,CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C,1,2.997327565,259.9999998814165
7010,0.5742365687104958,0.9391018224024026,0.0310497040717353,0.2639878298684924,0.4696187568786012,0.0363584774466237,0.0114533713791556,0.017292930623546,0.3489184447623251,0.4125716632872503,0.0082645062625279,1.0,0.6286337819742953,0.3569675504315685,0.261264373660608,0.948676127320138,0.0173476362756684,0.5621774189910204,0.0281711894542123,0.0,0.8558310963023621,0.054125274781268,0.031049835912099,0.1841977667840679,0.0479096212827674,0.0253825971420618,0.034817258879331,0.4879712929885947,0.1261537081550152,O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1,3,1.553514084,7499.999993088658
7011,0.5769660073617036,0.74642073977812,0.0094182386824758,0.2273629021073588,0.4269758181572797,0.0,0.2091794205869985,6.257541731269304e-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)cc1,2,1.995309769,2751.000001493809
7012,0.6089615468262897,0.7599476125483733,0.0386151744888061,0.3113590668396536,0.5409073957396262,0.0,0.0119527273734162,0.0407063917541088,0.3527067517568752,0.3881445058594858,0.038731355634728,1.0,0.5739773420223719,0.3565304602293316,0.2465552821652513,0.9465568973280156,0.0,0.4982552947586474,0.0350352903144699,0.0795379690333354,0.7364556724245155,0.0581864070523996,0.0546326145575722,0.34202735180137,0.1046207486088583,0.0229901931075818,0.0195484600643965,0.5229658383791046,0.3427858414037338,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cnc2ncnn12,1,3.121075931,300.0000000321164
7013,0.574685489354074,0.7071283162627429,0.021104930818108,0.2753903523033266,0.3670889997460329,0.0243535917590549,0.0072258792938985,0.0180535138648581,0.3473116363020418,0.4542955835565072,0.0584224106444807,1.0,0.5322329146507105,0.3607715254296795,0.1074335840786135,0.9672672546615624,0.0060386978745332,0.4283606420800274,0.0191483629963542,0.0,0.8536072814413335,0.0,0.0176997476945423,0.0543052532032471,0.0048356959214902,0.0,0.0347782455887848,0.4882159505102014,0.0881776081960218,CCCCC(CC)COC(=N)O,2,1.7399643130000002,3152.9999983813113
7014,0.4426526127886765,0.7390254461846892,0.0455511787644252,0.272741037673551,0.3356353979242673,0.0742607486384455,0.0058860916379216,0.0451204034696305,0.3468428761923249,0.464333020679634,0.0181052058123334,1.0,0.6084031161797225,0.3618818074582144,0.1978139138026827,0.9720830305513544,0.0239675110515612,0.5865667804247174,0.0413282807420843,0.0,0.8558330090916454,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.0348625362308861,0.4878636509598862,0.0,O=C(O)[C@H](O)[C@@H](O)C(=O)O,2,1.875310188,1999.9999978964402
7015,0.5815761602860199,0.9378629767864072,0.0347987885745956,0.0307411793065803,0.4344431241254303,0.0570518982362036,0.1357304771719926,0.0194138528525794,0.3472894493090044,0.5699962851959234,0.0103079165089854,0.8338911965576798,0.7232349996775249,0.3571946819311289,0.2151314896365608,0.8698214076548841,0.0126515040798492,0.4689796509371747,0.035096352436199,0.1130849054723096,0.9952014911032084,0.01366484520812,0.0501738564963692,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1650821900775952,0.4852841624465895,0.0740584453048208,COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,0,4.036712047,24.0000000189814
7016,0.5777509478219807,0.7520786003641149,0.0376531601971535,0.3026378635181903,0.4152761391166015,0.0117035302354748,0.0076261250494572,0.0183327974308438,0.3542933076912695,0.4477843708287372,0.0285147803335563,1.0,0.6295245656920406,0.3601187220053667,0.1646372926422729,0.9646150031072463,0.0,0.1125354242274048,0.0341624611626946,0.0572634389105794,0.9951931700596792,0.0226520656457604,0.0385702983870001,0.069849259420623,0.0217606316467063,0.0207195626413476,0.0347619994476687,0.4876994448613619,0.4109595365482199,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],2,2.199768875,1321.00000136975
7017,0.5736021496687156,0.7474462517737601,0.0084166353253231,0.3319254822479555,0.4400600891446863,0.011719501361781,0.0116134646087603,0.0072497633910528,0.3527255029248345,0.3536479637072585,9.134120781371808e-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=Cc2ccccc2Nc2ccccc21,3,1.473778835,7499.999993899152
7018,0.5735992833361607,0.7410910548762396,0.0195292860112037,0.2877187951825691,0.4660783040021413,0.0244962839219488,0.0660857855533556,0.017874965327617,0.3473197304277636,0.4126488285318394,0.0090066018551187,1.0,0.6583976689395975,0.3570331161901465,0.2699831937118627,0.948893920387971,0.0059250464290919,0.5836765295490851,0.0177187909699897,0.0,0.8556546013693707,0.020597102299143,0.0297092155845696,0.2197920608097331,0.0770452667472256,0.0122172715355769,0.204010606151539,0.4879528259973696,0.063357460103466,O=C(O)CNC(c1ccccc1)c1ccc(Cl)c(Cl)c1,2,2.491613792,999.9999991737405
7019,0.4426104193572968,0.7598309023815759,0.0331875136087412,0.3208991101899618,0.4826003707861251,0.0607120692056787,0.0115308701111395,0.0224553625521826,0.3468394364393197,0.4349254074515914,0.029998971518738,1.0,0.5570897768668397,0.3568304378499193,0.2327609542946179,0.9479520005813594,0.0118500928581839,0.4132731642219491,0.0301108097914907,0.024338748829441,0.8558690301081167,0.0264018431938257,0.0295872684578137,0.2105857644829622,0.1426907795469494,0.0105804675147421,0.0348596732997361,0.48786369373444,0.0,Cc1ccc(C(=O)O)c(Oc2ccccc2CC(=O)O)c1C,2,2.038079204,2750.9999973979457
7020,0.5925502065146147,0.716248814299235,0.0366000910548506,0.1126535206013953,0.4110526294958144,0.012450478195912,0.1358737404558809,0.0233367062618642,0.3473146847706212,0.4127288479929435,0.0097486974477096,1.0,0.8627661887078533,0.3612881947111184,0.2576995931354111,0.8450674756205613,0.00499500221899,0.5722717803014148,0.0433505145381727,0.0792778724957788,0.9952015366780428,0.0125062767852494,0.0563883234089944,0.0406282829902864,0.0140064392381388,0.031678393894946,0.2040017908924037,0.4852626910651272,0.4097520988036466,CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1,2,1.78185975,4126.000001918049
7021,0.6057506490327025,0.7108914528136399,0.0161721332567944,0.3347214466724086,0.3852231721024978,0.0,0.0092871440935028,0.0233962321692701,0.3524658694710766,0.342077957272538,0.0205244918101572,1.0,0.5563755546459658,0.3586575213898956,0.1651123105008333,0.957225143069262,0.0,0.5230050467718158,0.0146728686625599,0.0843731242291121,0.7428661191853785,0.0063445084526332,0.0270336045336216,0.0361956852362891,,0.0054076901935295,0.0193470941027603,0.5239139354107913,0.391428775281417,CCN(CC)N=Nc1cccnc1,1,2.928783442,210.00000008776576
7022,0.6057671976380157,0.7125759369892846,0.0147231734594904,0.3561630237975318,0.3860669731147855,0.011719501361781,0.0106880837536361,0.0265619704813459,0.3524375735170691,0.3485845431927974,9.134120781371808e-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)cc1,1,2.713064268,346.99999990383367
7023,0.5760892216465445,0.7400366684550688,0.0144183376551396,0.2968354564346662,0.4028183232409666,0.0,0.0660272742622042,0.0193189926631954,0.3545260395007545,0.3302317127979766,0.0103079165089854,1.0,0.6177627403598136,0.3572071982723446,0.2167494978233925,0.9497598553230336,0.0,0.5527898535585778,0.0130816616080889,0.0286317194552897,0.7164792349818145,0.0213732616280705,0.02600052537779,0.0997870445593464,0.0366313342828796,0.0113196249829679,0.2040017837913021,0.5352396255028145,0.2705010048703818,Cc1ccc(NC2=NCCN2)c(Cl)c1,1,2.698307718,419.9999995557629
7024,0.5772461114899958,0.7754182642376839,0.0324828282428393,0.286580350729772,0.4834519436310901,0.0126340903972739,0.0077976514054576,0.0302837633377878,0.3488938645514391,0.4711778276669374,0.0867440554265325,1.0,0.6157538014087383,0.3598598060751414,0.1591289336282726,0.963368701878972,0.0,0.470421351564077,0.0294714534580916,0.0880952918483943,0.8559162997422182,0.0456166007070487,0.0461400140497281,0.1200357332240583,0.0480065095257009,0.0131150648603252,0.034817790372395,0.4879707572228566,0.2452662144510227,CCCn1c(=O)c2c(ncn2CCCCC(C)O)n(C)c1=O,2,2.385,1270.8345713427293
7025,0.5742302271114463,0.7615042879248597,0.0049367564678635,0.2903248633453816,0.5331444211817717,0.011719501361781,0.0660248733780942,0.0385033952174417,0.3524242061989894,0.3416357058853592,0.0095658209163945,1.0,0.517234498940733,0.3563654246964743,0.2120025468465194,0.9457313621300912,0.0,0.3813988885430575,0.0044790862233077,0.0543553061850318,0.8535999457691691,0.0197704806794818,0.0190886810139092,0.4019188074942814,0.0947899944149648,0.0200085774776548,0.2040017885199151,0.4882402150556627,0.0429100725350959,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1,2,2.131371617,3000.0000012115147
7026,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,1,3.369158255,115.99999996063143
7027,0.5762137886248542,0.7400086952207836,0.017466695698648,0.2639348767977238,0.4156550424264426,0.0235816948864559,0.007864728700578,0.022430697013424,0.3491447069640072,0.3962354479880142,0.0292568759261472,1.0,0.597425577273263,0.3601754949192663,0.1686063538068814,0.9644607818594554,0.0,0.4110875064134687,0.0158474165334674,0.1087404914951915,0.8565205538443784,0.0371838447029557,0.0261457943582158,0.1124406476432928,0.0456588129002588,0.0314700870800331,0.0348392963780463,0.4879541745348049,0.1710864051953964,CCC1C(=O)OCC1Cc1cncn1C,1,2.7143818960000003,402.00000028984925
7028,0.9956562632145692,0.7477766171376061,0.0049367564678635,0.2655090135089274,0.4551830718165968,0.0225818538579053,0.011046279537666,0.032559387698256,0.3524237044293186,0.3576232891308075,0.0489479309358998,1.0,0.5275607593116785,0.3571839049178031,0.1388699544055524,0.949698001726997,0.0,0.3796453080837542,0.0044790862233077,0.0788598696875672,0.9951923020320104,0.01366484520812,0.019086612824356,0.1617084684576858,0.0737783374074686,0.0052359735152472,0.0608287744916244,0.4132596237099465,0.0658796220916412,CCOc1ccc(F)cc1C(CN(C)C)C(C)CC,1,2.9165969030000003,323.99999972164693
7029,0.5741375173546703,0.7531839735691812,0.0012826857222035,0.2659444369098646,0.4622119686197564,0.0,0.01161874436603,0.0121402070387771,0.3548476294889802,0.3071879802104857,0.0463453016281665,1.0,0.4476426248728621,0.3568870446319803,0.2070218344396587,0.9483058522171928,0.0,0.5420286084624893,0.001163772202367,0.0809527068308906,0.7120613365942284,0.0461159324110793,0.0072287428379529,0.2916952365009022,0.108417631455319,0.0268966566390853,0.0175114266611411,0.535562472009721,0.0716145585254178,CN1Cc2ccccc2[C@H]2CCc3ccccc3[C@@H]21,2,2.394655503,1004.9999990079326
7030,0.5750946797510201,0.9365040714418568,0.0453769868762247,0.2647048843330474,0.5534103796861514,0.0614839660782777,0.011393883462501,0.0536260151833355,0.349079909581274,0.4645516731856801,0.0758770561877246,1.0,0.5904524227399306,0.3570498958581483,0.1814425657880498,0.949053651447352,0.0171160888436491,0.4354733791078176,0.0411702376034912,0.1366654931680746,0.8566301850161884,0.0384679080884432,0.0502905883887029,0.2173585410382096,0.0870243502062113,0.0137655952637177,0.0348451832094758,0.4879254557581292,0.1151329834967264,C/N=C(\O)c1cc(C(O)CNC(C)(C)CCN2C(=O)OC(C)(C)c3ccccc32)ccc1O,2,2.482449559,1499.9999986080516
7031,0.5749553031966805,0.7631124494238323,0.0464300560185276,0.2664739762491078,0.538225341222244,0.0707450846593678,0.0660860973307024,0.0441009548303658,0.3471584950891592,0.4642202925647107,0.0484803835295788,1.0,0.6921891765670943,0.3571252260468581,0.2301561937150081,0.9492103810354166,0.035704920828428,0.4093720282926655,0.0421256802140765,0.0508125645002148,0.8571702316256332,0.029131413609085,0.0607443347284912,0.1678153315025625,0.3156605555848625,0.0092917411603943,0.2040106144388023,0.4878601030762639,0.0780827913713014,COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,3,1.785149435,7499.999996759738
7032,0.9965243217413142,0.9361556088662644,0.0092915536728755,0.2753842296966177,0.5557106135357932,0.045221147885647,0.066069925568301,0.0300259220425637,0.3524254269887922,0.4648233309568816,0.0860174872942387,1.0,0.620990952533934,0.355221165925591,0.2083996399311108,0.9400847081181404,0.0177114158212858,0.5404141850043496,0.0084301646881341,0.0961407433456761,0.9966184720760396,0.0390031887550476,0.0419646217503207,0.3638121409074726,0.2043946764451625,0.0136974397294293,0.20401058896678,0.4131882445809806,0.041632064648077,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,2,2.167866156,3399.999997807079
7033,0.4407658487855532,0.7403593425250284,0.0164373799956452,0.0568104132737093,0.4810586337779575,0.034702988797248,0.1356890403712984,0.0226543233798786,0.3526394400095117,0.455235916134059,0.0945925890907444,1.0,0.5282019524967604,0.3572244306525051,0.1575499007857766,0.8487880848391077,0.0110929921398446,0.2611398558264135,0.0149135252599629,0.0280895348853616,0.9948843094634154,0.0272792281255062,0.0263463189846246,0.1453629832848774,0.0349164124699611,0.0126407582727362,0.1745082550574594,0.4881745944621729,0.0,CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2,2,1.967127919,3500.000003916147
7034,0.5742835205129408,0.762250389903596,0.0164571745283952,0.2881794544508373,0.4458398939289346,0.0235816948864559,0.011255577888777,0.0275952991795248,0.3489816700845312,0.4638796406545991,0.0394734512273189,1.0,0.55984411157485,0.3569728971884501,0.1519930450829431,0.9487124837500264,0.006048062309157,0.4605014298082364,0.0149314847075303,0.0924955588134447,0.8566176224865343,0.0139770809258402,0.0253050592034207,0.0686968292754977,0.1022709992106836,0.0045344860777466,0.034839448031773,0.4879538611089755,0.134497968980231,CNC(=O)Oc1c(C(C)C)ccc(C)c1N(C)C,1,3.572458915,66.99999997194239
7035,0.5732460828890245,0.7264635353360658,0.0398345177062095,0.2848640980056459,0.3336652877546098,0.0489925678438977,0.0062472862351843,0.028562969061988,0.3468368019490683,0.4145260474722481,0.0279555612722805,1.0,0.6680322214198202,0.3615765214102272,0.160982983194155,0.9710377584868752,0.0178471370204482,0.5802936941775235,0.0361415922846213,0.0280895348853616,0.8558311372865415,0.0,0.0281292615747151,0.0456037057445697,0.0190096627068851,0.0,0.0348563087341618,0.4878636936984047,0.1078619657162339,NC(CCC(=O)O)C(=O)O,3,1.167657808,10000.99999296503
7036,0.5761594382825386,0.9368260646817672,0.0232189869158138,0.2665955099801449,0.5100805526681199,0.0460870040075247,0.066069434724592,0.0364328100191292,0.3526349832446007,0.4040897062355059,0.0272950146459084,1.0,0.7049718257364244,0.356760643933096,0.2569277275199929,0.947451987840688,0.0057442031551818,0.3790689647632723,0.0210664319965517,0.1308592310190815,0.8558302990768274,0.0780986549907057,0.0526362819381262,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105824836159,0.4879857175428717,0.104829699473641,COC[C@@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.583460632,1000.0000009480361
7037,0.595960540754114,0.9377331181306134,0.0201666699657554,0.2507386051800619,0.4689589060713155,0.0126340903972739,0.0660273967099633,0.0201498626098378,0.354512923658327,0.3474339243385533,0.0471790688757121,1.0,0.6255879225898815,0.3571980098231364,0.2083217130849982,0.9496803912619122,0.0055595223406923,0.502430229536815,0.0182970851816597,0.0219728006738215,0.7337525602963955,0.0535844666542387,0.0322819712496587,0.1559979319081621,0.0305022958324329,0.0587784739005329,0.2040017861471077,0.4883120762834644,0.1930026077089261,CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,2,2.534109466,852.9999992863945
7038,0.4403056849797524,0.9375932653688386,0.011662938696332,0.2270499447515683,0.475032658157147,0.0221057517036525,0.2092825613394285,0.0052246875684245,0.3525760979480102,0.3700169896871467,0.0285147803335563,1.0,0.6476066023612945,0.3568675477345989,0.3274244709176052,0.9475974738461452,0.0,0.4530722047733084,0.0105817065067078,0.0628233907010525,0.8535454953278814,0.0277659990350997,0.0354672586727137,0.1448261254464748,0.1111554186966861,0.0099729615734309,0.5909227709220718,0.488240342759335,0.0,CC(C)(c1ccc(O)cc1)c1c(Br)cc(OBr)c(Br)c1Br,2,2.036529092,4999.9999995942235
7039,0.5958994677604899,0.7648724617827737,0.0242245491795166,0.2932569184491491,0.5321684049809245,0.0354438884111308,0.0660697605275631,0.0283207108724649,0.3488975504043311,0.4065934685888786,0.0307410671113289,1.0,0.6506893324763895,0.3569961482973282,0.2554678132861208,0.9485229254895492,0.0,0.4067299228634432,0.0219787719329753,0.1014821512705185,0.8558557553641445,0.0662414678842371,0.0440450111697095,0.2198611359308142,0.2086215538154693,0.0264053611752287,0.2040105853761062,0.4879714827697851,0.0890373592302943,Cc1ccc(C(=O)COc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1,3,1.6347551619999998,10001.000008363737
7040,0.5747134991684806,0.7391798342109024,0.005103030542964,0.114031554851522,0.2764992474443263,0.0,0.1358732406834573,0.0051008047451051,0.3543473061418574,0.3102719024744378,0.0205244918101572,1.0,0.613523275471339,0.360376778563782,0.2094026028142824,0.8450734326432553,0.0,0.5513030773671709,0.0147734415689373,0.0213363342394311,0.7152012851083938,0.0103605389184842,0.012980142272113,0.0129087470659252,0.0145070877644708,0.0344143296576064,0.1745125453730308,0.5354242918384313,0.174519340023176,Cc1ncsc1C,2,2.071517642,960.0000003186896
7041,0.5735148542747714,0.9412326771880248,0.0398028464538094,0.0315718530863403,0.5468506666083248,0.0571850000171991,0.1359128806281686,0.0322305861714312,0.3465221472851856,0.419037633996576,0.0925853694395645,1.0,0.6304357094449966,0.3570227888306141,0.2028370467190177,0.8463973506566013,0.0216143864370989,0.53481542006078,0.0391228605808085,0.127371552673355,0.8559479673578941,0.0176062723323748,0.0487089308770852,0.2455372392041414,0.0565297511738129,0.0122172715355769,0.2040017933107406,0.4878741419095787,0.0388835922004829,O=C(O)CCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1C(=O)c1ccccc1,2,2.778174774,800.0000000570803
7042,0.5825870693588342,0.729865843708928,0.0373562422059027,0.3215239621521907,0.4103626555244689,0.0364157358014347,0.0096649873048789,0.0295090659431587,0.3472823150564491,0.3872352034175094,9.134120781371808e-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-])c1cccnc1,2,2.238286785,1220.000000799125
7043,0.4428174791240251,0.9378665717504088,0.0177200657178487,0.0307399797349152,0.4722254782665905,0.0448711045117825,0.1357305743905564,0.0134201716986649,0.3515662900161086,0.5705673553033279,0.0205244918101572,0.824133796491703,0.7547062181831445,0.3571028682235143,0.2799249473581002,0.8698213406955045,0.007764696462892,0.473541214461517,0.0196009410750525,0.0463115495032625,0.8551127665859328,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.2040305109303498,0.4881069306654411,0.0,CCOP(=O)(OCC)OC(=C(Cl)Cl)c1ccc(Cl)cc1Cl,0,4.115509119,30.200000019461957
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7062,0.5766199891759884,0.7595357354604522,0.0173558463152477,0.2944949054110217,0.4162926401337777,0.0,0.066069058498794,0.0097176174564247,0.3544863980780664,0.3556408236285031,0.0103079165089854,1.0,0.674404516817238,0.3574442757031093,0.2799641423261106,0.950763387060462,0.0,0.5084863497034118,0.01574684362709,0.0271096853185327,0.7199089812944969,0.039283750280429,0.0315629566991411,0.0996243985039292,0.0642277731891233,0.0182883147048896,0.2040105743302941,0.5351318332541568,0.2482256181581342,Cc1cn(-c2c(Cl)cccc2Cl)c(N)n1,1,2.986070925,250.00000014154736
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7066,0.575156287634879,0.732116822760963,0.0270353728300243,0.1140737406706062,0.4562983403248861,0.0354438884111308,0.1358731969854751,0.0237853639206208,0.3485111146993588,0.5003328698309358,0.0103079165089854,1.0,0.7001710088226893,0.3571938737382585,0.2572322304125515,0.8451123192122248,0.0117884279237596,0.419219156404841,0.0346725094736085,0.0478752165513974,0.8566784716227526,0.0220989586662641,0.0383001389443381,0.1184752202698594,0.0534730385728846,0.0241884628491329,0.1745125512028915,0.487906060072066,0.1341583525135128,CCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1,2,2.108969145,2150.000000776244
7067,0.6045489363418668,0.936185583048572,0.030578594192284,0.2654279363977175,0.5142370747847208,0.0362157852837298,0.0114369893787735,0.0336032356744099,0.3489891014703118,0.3945528055835768,0.0576803150518898,1.0,0.5974911439050049,0.3569318038724766,0.2035205620465505,0.9484988728246896,0.0,0.405481869026762,0.0277437546021084,0.0524282837148027,0.8565177430594657,0.0498291781100776,0.039241502427645,0.2025274277569086,0.0932839344552605,0.0186337646019014,0.0348423004115298,0.487937824951543,0.1548762053289525,COC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1,3,1.752344081,6251.0000043543005
7068,0.4424181580825603,0.9351992341577898,0.0331875136087412,0.2614095948302363,0.5156483910764533,0.0607120692056787,0.0094386716203556,0.0412868916921874,0.3488532793916624,0.3900714178292147,0.1420155376164757,1.0,0.4934913645117382,0.3588945512574801,0.1317016613040108,0.9580857932642264,0.011618231437381,0.40545628414554,0.0301108097914907,0.1079578725763962,0.8565747176213862,0.0368035844001598,0.0293793097211474,0.1977016129311579,0.0513711381001505,0.0316912782441449,0.0348497583483721,0.4879043410151271,0.0,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,1,3.67419297,80.99999998937813
7069,0.576965431247974,0.528821760994007,0.0094182386824758,0.411432393073127,0.2654883583347613,0.0,0.0096956965868677,6.257541731269304e-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,2,2.117,711.3526268880677
7070,0.5746607269820381,0.9379612928782404,0.0197351491518042,0.2573292456439182,0.4568609599815406,0.0354438884111308,0.0087129134297441,0.0551176108553679,0.348916313167711,0.375616013347938,0.0394734512273189,1.0,0.5844697256804413,0.3593270291253965,0.1553732197096557,0.9601104508124326,0.0053748415262029,0.496199400762084,0.0179055692246906,0.084386735490483,0.8558550527617813,0.0237763429564489,0.0331836458628575,0.0731501029267455,0.0072535438822354,0.0139903288910469,0.0348177558022135,0.4879713052058357,0.1459889968964595,CCC1(CC)C(=O)C=CN(CN2CCOCC2)C1=O,2,2.135403415,1949.9999984070475
7071,0.5735993359585192,0.9412052087880396,0.0353371998653971,0.0315779525816773,0.473580883153511,0.0326887160952503,0.1359127502728638,0.0145434800792156,0.3468118879405759,0.4305723275604495,0.0277482026646801,1.0,0.6676373917946027,0.3568416085228092,0.2308869108015863,0.8463990366873085,0.015812355888072,0.5525029240139364,0.0350712092096046,0.0492196822288101,0.8557269657084842,0.0264058438289119,0.0372643850288285,0.1652795424129646,0.0579935585454475,0.0112819549522427,0.1745499585620259,0.4879333480245451,0.1114272017567489,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C,2,2.03624524,2799.9999988281506
7072,0.5755150670954909,0.935203389080658,0.0133098438211365,0.2654007243843516,0.4378539175691716,0.011719501361781,0.0109484517671758,0.0248557273196547,0.3526089558936637,0.3373114022542602,0.047921164468303,1.0,0.5372170670657707,0.3572462524628682,0.1641472939722799,0.9500430149878186,0.0,0.5071343630474459,0.0120759325443149,0.0289035036829259,0.8533599630454745,0.0311671319078028,0.0199528898319053,0.1040811203389783,0.0345428495674741,0.0291557434720828,0.0347525951460308,0.4882402914874769,0.1480661965089549,CCOC(C1=NCC(C)(C)N1)c1ccccc1,2,2.658529508,510.0000004562827
7073,0.6024074949367406,0.7165397760686375,0.0304044023040836,0.1184583794932701,0.4812101037097415,0.0235816948864559,0.135645327051717,0.0280335938510735,0.3491122263254178,0.3878236443746475,0.036855992719303,1.0,0.6852046371657637,0.3574630773215473,0.2346725304013264,0.8493594366893874,0.0,0.4313217365585098,0.0366731919326161,0.0265388823119662,0.8556714881673044,0.0167050473711174,0.0459766639552593,0.1237256681921995,0.0333590028960697,0.0106088868825269,0.1745016993162516,0.4880097758700547,0.2269624691847701,CC(C)N=NC(=O)CSc1cc(Oc2ccccc2)ncn1,2,2.468808794,1074.9999989575638
7074,0.4428155031054444,0.9378723395972012,0.0177200657178487,0.0307395142021897,0.4318850425476118,0.0448711045117825,0.1357305183595948,0.0364058228977059,0.3515824393119218,0.5255320156824282,0.0577618640181086,0.8311893837792051,0.7034557369963487,0.3624662453481117,0.1841039368203825,0.8698214571778867,0.0259408237529579,0.5525717582177383,0.0196009410750525,0.0771707601892265,0.8551003636321025,0.0,0.0499886249346745,0.0397325645720379,0.0108803158233531,0.0,0.2040193688307325,0.4881070493698429,0.0,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,2,2.371745542,1391.7500010784734
7075,0.5773104129593476,0.7768288662152332,0.0347750351352956,0.3217682815129081,0.4850833880098388,0.0,0.0109619205968136,0.0189512428790639,0.348893554115357,0.4710480665948273,0.0095658209163945,1.0,0.6437840293092734,0.3572240249986499,0.2142843601751051,0.9499837918739265,0.0,0.4653992166918905,0.0315511574863957,0.1454660270981755,0.8559164953809529,0.0659139547367528,0.0456977832209493,0.1305496517989475,0.0935554060510328,0.0232098476364004,0.0348155977317032,0.4879707581852557,0.2906825031945198,Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O,1,2.892957275,383.00000019951125
7076,0.5747704231820803,0.740131966653558,0.0063857162651675,0.2289958480014423,0.4570702599305724,0.0,0.2091795514570776,0.0309188188853724,0.3529457229210965,0.3243744156926759,9.134120781371808e-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)c1cccnc1,2,2.547131742,899.9999995309045
7077,0.5743317224464357,0.7457525406347557,0.0177398602505987,0.3115790843900108,0.5384165950241085,0.0235816948864559,0.0114895801473682,0.0507460803363831,0.3491374590513736,0.3554639779389239,0.038731355634728,1.0,0.5451955183481052,0.3568924198454631,0.1866848689526493,0.948348918181685,0.0,0.3821105853730728,0.0160952569098974,0.1961290655611793,0.8556574176788566,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0289664506554546,0.0348069216983636,0.4880099036692528,0.1359357437866273,CCOc1ccccc1N1CCN(CCC=Cc2ccc3c(c2)CCC(=O)N3)CC1,2,2.909065834,500.00000033871083
7078,0.5815762395935933,0.937863438619726,0.0280409350937271,0.0212426569325266,0.4448323138760024,0.0457574845886798,0.1429066627217768,0.0194138528525794,0.3472760479193019,0.4718559821085417,9.134120781371808e-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)c1,2,2.64620892,749.9999998734736
7079,0.595650751806504,0.941204598755806,0.0284843326273283,0.0315769602368762,0.4655531579526691,0.0208265225705754,0.1359400037324205,0.0188803627907929,0.3468465623749555,0.4279344246203331,0.0474392576744327,1.0,0.6993467630538021,0.3572277433070296,0.2177427262566953,0.8451235977948636,0.0099489743934044,0.5535994588016897,0.0389971444478367,0.0280895348853616,0.8550217247538084,0.0240619564130122,0.045972264614597,0.0976674294523721,0.0333590028960697,0.0221350400461806,0.1745520972203114,0.4879906652035507,0.1898148946053707,Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,2,2.113151993,2400.000000420421
7080,0.5815806954823708,0.7459459763385947,0.0273797976998752,0.2980327555270516,0.3575046308747953,0.012180793724421,0.066027175996889,0.0050394769050991,0.3473412589144261,0.4454423590976812,9.134120781371808e-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-],2,1.676105121,3637.9999999677784
7081,0.6043166350927882,0.7545649006906863,0.0232150280092638,0.3266267928331851,0.3607578458841398,0.0,0.0112712195272867,0.0156410707497076,0.3491097588099323,0.4485777854179251,9.134120781371808e-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]c2ccccc12,2,2.393204931,595.0000002302149
7082,0.442273261383086,0.7123257586318149,0.0104119242265286,0.3266391767490871,0.2496820155995768,0.0235816948864559,0.008425980585052,0.0060968568336358,0.3489442815705483,0.4155754394790923,0.0095658209163945,1.0,0.5930690893729846,0.359491137603051,0.2287010080165092,0.9608195766435652,0.0,0.4381429803769572,0.0094466694204486,0.0,0.8566104593261283,0.0,0.012072398393609,0.0258174941318504,0.0072535438822354,0.0045344860777466,0.0348393062988613,0.4879544174131996,0.0,C=C1CC(=O)O1,2,2.139,610.4663226540322
7083,0.4424404356576503,0.7606385521825232,0.0319364991389378,0.2779623227311845,0.4481485513761062,0.0599401723330797,0.0099437343823778,0.0296301587262791,0.3488796703266738,0.4035280285379276,0.0482058353433089,1.0,0.5645629333705157,0.3583720214417981,0.193248530462268,0.955279844102266,0.0232798059404961,0.4101499670147466,0.0289757727052315,0.0820684711735597,0.8566528660589363,0.0446703998531964,0.0298630491207143,0.1553217352182976,0.1328092194187306,0.0305866764437014,0.034852318781118,0.4878998474971235,0.0,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,2,1.752523862,4460.000002544022
7084,0.5735980482838057,0.7290265028120814,0.0207803004810071,0.286028977634614,0.3863415104846478,0.0252681807945478,0.0109498068520719,0.0236187924052751,0.3526364678826424,0.3392134955660553,0.0193148488112453,1.0,0.5675909546430895,0.3572341085159005,0.1595597935777217,0.9499378545705498,0.0060587090966886,0.6202616746034306,0.0188538280562489,0.0286317194552897,0.7122160798020954,0.0115556796277628,0.0181086358138148,0.1078788357411269,0.0239506741958061,0.0060459814369954,0.0347446094966408,0.4882607839079835,0.0926487802013183,CCNCC(O)c1cccc(O)c1,1,3.201337221,113.99999994932327
7085,0.5769656415980913,0.7399614535127311,0.0094182386824758,0.3359407810841919,0.3402484215766752,0.0,0.0113950436452883,6.257541731269304e-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)c1,2,1.64073975,3000.000003065756
7086,0.9967376982141468,0.9361864144431364,0.0186187375047011,0.1190164948222675,0.5044979532334769,0.0780361495299716,0.1357036421019456,0.0280904455619444,0.3488474130278058,0.4871170925652177,0.0485939376839908,1.0,0.7741059979668806,0.3575067640977677,0.2387999531515276,0.8489287739811694,0.045010834566016,0.5418917962778556,0.0350676173200912,0.0,0.9967420574972468,0.0117206941246719,0.0591459021140399,0.0523940054077374,0.2199683545828052,0.0030418257338603,0.1745115103685481,0.4130784050224951,0.0514558144127613,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,3,1.7285399069999998,7499.999999894601
7087,0.5958540595329922,0.7628766868101464,0.0083374571943229,0.3101148663170534,0.4858819818257298,0.0,0.0118754560787954,0.0357675352712007,0.3529449397980122,0.3573317661563014,0.0294397524574623,1.0,0.4990186422076941,0.3565260577535613,0.1896033415350422,0.9466270268244492,0.0,0.4741647948207388,0.0075645193153858,0.0765338908274741,0.7348948094443234,0.052255209409597,0.0211345203085635,0.2249678662555551,0.0737783374074686,0.0250687704262463,0.0187921140879002,0.5276058960223365,0.180826409578297,Cc1ccc2c(c1)c(-c1ccccc1)nn2CCCN(C)C,2,2.291389573,1499.999999787926
7088,0.5736155594041417,0.9379557170088284,0.0182782715414002,0.256759893454283,0.427729356101868,0.0237243870493498,0.0110902652138321,0.0120055346543455,0.3489195508511995,0.3636540949834491,0.0467216441581272,1.0,0.5640470209513523,0.3571571182948275,0.1991459319608056,0.949605151097611,0.0053748415262029,0.5492282516992192,0.0165837538837305,0.0280895348853616,0.8558267248553914,0.0215006174984084,0.0183362823720255,0.1099531183816982,0.017271424783737,0.0137830271369496,0.0348149726615141,0.4879716201685866,0.0776553211580239,CCC1(c2ccccc2)CCC(=O)NC1=O,2,2.558844516,600.0000003018853
7089,0.442565581128804,0.7073252421146199,0.0295334428630812,0.3004751028424771,0.379486730617452,0.0489925678438977,0.0068946369549357,0.0224553625521826,0.3468281024248692,0.3960997652390328,0.0664126991678798,1.0,0.542225021913846,0.3611202038934293,0.1381173656365721,0.9689246668440222,0.0118500928581839,0.5795591477088711,0.02679549577055,0.0561790697707233,0.8558303968511188,0.0,0.0224719238745385,0.0534679433120844,0.0018133859705588,0.0,0.0348563253792598,0.4878636938192681,0.0,O=C(O)CCCCCCCC(=O)O,2,1.575702687,4999.999997938424
7090,0.5742273279777186,0.7374034905121741,0.0365565430828005,0.3530413259430712,0.3404179848404487,0.0474487740986997,0.0052968373750762,0.0239484938913783,0.3483726840187818,0.4797701577840688,9.134120781371808e-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)N1,3,1.4356646569999998,5210.000001938646
7091,0.5772304496583784,0.7315606421933162,0.0273837566064252,0.3458987293627854,0.3993985792880399,0.0119687072536806,0.0109485915704161,0.0125152304819553,0.3251262576629506,0.4157008838494843,9.134120781371808e-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)c1ccccc1,2,1.91024512,2277.0000023771977
7092,0.4413914085656112,0.4978838152615735,0.0067578534808685,0.4493083512110437,0.1572283478293697,0.0118621935246749,0.0082240690147873,0.0064171610508044,0.3401928509771507,0.3393837849319744,9.134120781371808e-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,0,3.439053913,20.39999998713272
7093,0.6089472541621623,0.765489539471925,0.0535877590609473,0.310082830864683,0.5453039439048185,0.0362157852837298,0.0112738069851536,0.0414063373755546,0.3472647699023549,0.4417254280797179,0.0492224791221697,1.0,0.6655680845658959,0.3570136728557648,0.2403166217673673,0.9488009934672612,0.0,0.3858484020580295,0.0486198164544458,0.1028968682959475,0.8558749939368508,0.0499106926273416,0.0655475423804281,0.283395519780806,0.1610712196420689,0.0147927278573758,0.0348207097923298,0.4879706258443504,0.2493802273369305,CCCc1c(OCc2cccn3c(=O)c(-c4nn[nH]n4)cnc23)ccc(C(C)=O)c1O,2,2.021632673,4000.000004264941
7094,0.4433952655366833,0.941198053694295,0.0171697777073972,0.0319519565202135,0.4002023132901929,0.0311759196087684,0.1359090560462852,0.021194806120561,0.3468776132386155,0.4451898367641693,0.0175316273635084,1.0,0.69766370607369,0.3572277490201095,0.2333502579569805,0.8462941957484297,0.0100431069485116,0.5480938625557388,0.0185880282322515,0.0257235867297421,0.8554475180566055,0.0109890109890109,0.031008388221539,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017853011013,0.4879656639417324,0.0,Cc1ccc(S(=O)(=O)OCCCl)cc1,1,2.673291148,498.0000005404055
7095,0.4415767210209962,0.7646224214455023,0.0135157069617371,0.2878407960762171,0.3738548572876559,0.0237243870493498,0.0661726922196772,0.011754967018168,0.3488858958792765,0.422242040001339,9.134120781371808e-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,3,1.59734489,6214.000004680094
7096,0.5738692672407779,0.9378624510930612,0.0303489776123834,0.0157051792213162,0.4210395327592258,0.0461088476255224,0.1437061679980432,0.0459357667704828,0.3488660073149304,0.4089556042520501,0.0078380805283348,0.8791056681019269,0.7960242916881459,0.3624837234563228,0.1912439415314575,0.8234990618942558,0.0225890992378702,0.5261520875591063,0.0516729225409026,0.1238709802065321,0.8558690247133566,0.0,0.055853896677449,,0.0345428495674741,0.0,0.1749161528517379,0.4879709909707109,0.144591391720892,CNC(=O)C(SP(=S)(OC)OC)C(=O)NC,1,3.059,249.94479734004207
7097,0.3468809022808172,0.9347464148574588,0.0,0.2422635315953726,0.2082782778593159,0.0,0.0665453409182331,0.0038963932591804,0.3523515223384208,0.2999346407503781,0.0159041325192452,1.0,0.6084031161797225,0.3637615079661515,0.335292607548218,0.980371675311182,0.0037644165305748,0.7315894517088938,0.0,0.0,0.5705175169493867,0.0,0.0161978315336091,,,0.0,0.2040281708932849,0.7957853818791292,0.0,CC(Cl)(Cl)Cl,3,1.12512868,10000.999997760196
7098,0.4429852877745521,0.936591991068178,0.0392446406302579,0.2609195177002885,0.4520159949041603,0.0833791750566418,0.0070035287536279,0.0490259447139704,0.3488704190880212,0.4413359464305217,0.0579548632381597,1.0,0.5697470225793799,0.3609098497769092,0.1542148033726727,0.967536988426999,0.0360810917043591,0.4093176073421624,0.0356064007471129,0.0,0.8571519438275874,0.0,0.0423666975768324,0.0680566158812319,0.0131805639594216,0.0,0.0348802144282076,0.4878634972319701,0.0,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,3,1.665892498,5962.999994471069
7099,0.1336424760807544,0.7100019274262441,0.0,0.2847933934440136,0.3327143809122252,0.0,0.0096082245512751,6.257541731269304e-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,3,1.344728206,6251.000005389693
7100,0.5778439416141945,0.9360389318479682,0.0565094320948553,0.0227799405150863,0.5210972498474135,0.0,0.1358731597183137,0.0498944367467745,0.3250770433031313,,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,3,1.619562866,10000.000009689911
7101,0.5911678095256365,0.941166452716752,0.0472614263940299,0.0309769585131474,0.4499385591600374,0.0453228064925242,0.1359124238786588,0.0746570437417807,0.3418022561232575,0.40992623609963,9.134120781371808e-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,1,3.5460000000000003,90.10314116229534
7102,0.5769657684263809,0.7517527709508711,0.0094182386824758,0.2946244104979444,0.3405540217399885,0.0,0.0660689254681187,6.257541731269304e-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,2,1.695860556,3465.0000005745246
7103,0.4423072046772827,0.7363665031190854,0.0153724341336922,0.2742311784226275,0.3568391654789911,0.0353011962482369,0.0061259199684363,0.0251164715895361,0.349143196932898,0.4388576975340005,0.0574873158318387,1.0,0.5305693726656868,0.3618610116586789,0.1372206048099055,0.9724065867500687,0.0,0.413108789825003,0.0139473069808372,0.0,0.856544832434449,0.0246523367723394,0.0186873163431326,0.0304212669098123,0.0345428495674741,0.0188353789328481,0.0348416603052211,0.4879382717334121,0.0,CCCCOC(=O)C1OC1C,1,2.52,477.7473023124377
7104,0.4421538960817612,0.9378595556842516,0.0140659949721886,0.0244090262013332,0.4228344336184015,0.0336788742236962,0.1391438309714099,0.0134201716986649,0.3516403253046358,0.4586524368629704,0.0290133267232692,0.8642379531045847,0.6396642228746398,0.3572763866406687,0.1882377870297545,0.8419620171734087,0.0067472271147498,0.5415126455129045,0.0253731075232125,0.0251673370741379,0.854598137804587,0.0063445084526332,0.0328935025631156,0.0506213731337468,,0.0069812980203296,0.1745771084891316,0.4881261083699155,0.0,CCOP(=O)(OCC)SCc1ccccc1,2,2.59592189,660.000000449667
7105,0.4403215367038877,0.7388696592580294,0.0233258773926641,0.2599721980335998,0.3459884351721033,0.0487071835181099,0.0065322367964257,0.0484260292313369,0.3545279674260749,0.357904780128134,0.0361190704168532,1.0,0.5788640637965758,0.3614230717963832,0.1576239384078101,0.970325416954113,0.0121174181933772,0.5037133404418677,0.0211634130134156,0.0,0.8535350727220319,0.0537727358979157,0.0251593484365261,0.0554854058182344,0.0575264994862477,0.034651022771037,0.0347756283169123,0.4881891019483956,0.0,OC1COC2C(O)COC12,3,1.164731619,10001.000005339278
7106,0.1398110886878183,0.9361478431225252,0.0,0.2657585371894381,0.3398833024598953,0.0,0.0110917930500262,6.257541731269304e-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)c1ccccc1,2,1.644236409,3044.999998918143
7107,0.9969804394865628,0.9365006739065048,0.0289910726657297,0.2752741452306799,0.5166263871912175,0.0651741149767461,0.0111507338390226,0.0062954657452067,0.3253544255359804,0.4686314367218846,0.0274168076642684,1.0,0.7194902641136399,0.3572518977369153,0.3007244457232054,0.950107713181096,0.0294254734915238,0.5204503417668085,0.0263034069072035,0.0,0.9970786660936828,0.0176865462444915,0.0665349310216628,0.1562295914673647,0.0274485707073894,0.012091962873991,0.0609033563089868,0.4130334295721265,0.2289900760759737,N#CC(N=Nc1ccc(C(F)(F)F)cc1)N=Nc1ccc(C(F)(F)F)cc1,2,2.7983058460000003,612.9999994981018
7108,0.5815755226648702,0.7462096517336585,0.0318454442882875,0.2967162538096172,0.3873855475169429,0.0366770776463699,0.0660272126063757,0.0162358704725341,0.3468508862472582,0.4523032886115606,9.134120781371808e-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-])c1,2,1.806104569,3150.000000657
7109,0.440085662294001,0.9351949131809744,0.011662938696332,0.2653174169761161,0.381112438860722,0.0243535917590549,0.0075859451308691,0.0242443023243248,0.3524242833407986,0.2498898072327612,0.0866528505501722,1.0,0.4492612837256907,0.3605034930937564,0.092547113348764,0.9659118279169182,0.0,0.4876687218041753,0.0105817065067078,0.0311036371654511,0.8535838026394652,0.0,0.0116824876120087,0.0338304877830428,0.0145070877644708,0.0,0.0347606782980846,0.4881987929502219,0.0,COC(C)(C)CCCC(C)C(C)O,2,1.622629349,4489.999996227018
7110,0.4395929787570205,0.7514014919336923,0.016017735901344,0.3289148466009939,0.3211559023684959,0.0252681807945478,0.0109699560949679,0.0103867997195363,0.3542930050792214,0.3607794678030427,0.0103079165089854,1.0,0.5463669036353905,0.3571987475523533,0.2014260702296633,0.9497188334382524,0.0,0.6223970134176608,0.0145327849715342,0.024338748829441,0.7124280684815404,0.0179449798006093,0.0115993154098898,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347446544362281,0.4882608159879826,0.0,Cc1c(O)cccc1O,1,2.792878247,199.9999999752642
7111,0.5736029556430731,0.7582562792071351,0.0188285595518517,0.2935196138195666,0.4902756829414051,0.0353011962482369,0.0660694460206554,0.0196425387308835,0.3491176515979077,0.4286715729821641,0.0205244918101572,1.0,0.654165260799391,0.3571928306995537,0.2442160538534803,0.9495874925905547,0.0059250464290919,0.443407339265518,0.017083026526104,0.0289035036829259,0.8565706955048118,0.0275154693858403,0.0375455463511884,0.1919086238483288,0.1213373412941467,0.0105804675147421,0.2040105807261268,0.4879514352675238,0.0562089940791152,CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl,1,3.062150642,306.99999979564507
7112,0.574715407433114,0.7427241287482117,0.005103030542964,0.3328423723120585,0.3605433610111396,0.0,0.0117186439033891,0.0051008047451051,0.354820885436922,0.3392067539950023,0.0103079165089854,1.0,0.4810624671674383,0.3565261747883185,0.2369719322962141,0.9466479584004742,0.0,0.5235871157011236,0.0046299455828738,0.050673107861276,0.7152351861382575,0.0248015434555316,0.0067623603967088,0.1177017679324843,0.0239506741958061,0.0099191705986397,0.0175680105703994,0.5354241093422323,0.1157171615876099,Cc1ccc2ncccc2c1,2,2.252819669,800.0000001637154
7113,0.5749016511782294,0.765141735986469,0.0248698509471683,0.2766113043536531,0.4771221340469339,0.0118621935246749,0.0109163615016447,0.0159852298733252,0.3472918376318089,0.4218472876114085,0.0576803150518898,1.0,0.5753832140157987,0.3574084699939407,0.2142099495075918,0.9509079403543133,0.0,0.525025804490749,0.0225642499236723,0.0791289224730729,0.8558437202950185,0.0314582600066676,0.0249121544792724,0.2134579588828438,0.1639683612857411,0.0199157318880729,0.0348150860050597,0.4879708033592126,0.1193844914139237,CC(=O)c1c2c(c(C)[nH]c1=O)CC(c1ccncc1)CC2,1,3.283,147.1556783175418
7114,0.5740445563834504,0.7373834351677349,0.0049367564678635,0.2887082948267326,0.4916912140711361,0.011719501361781,0.0660275128535672,0.0315426080321279,0.3548172840077844,0.3263213603382271,0.0375217126358162,1.0,0.535507094286355,0.3570375590398219,0.1966183486362476,0.948956937129971,0.0,0.5059873516995985,0.0044790862233077,0.0506045201291112,0.8533601948184524,0.0230804575396381,0.0200372805611575,0.2200446491184602,0.0391923478606474,0.0302344442861284,0.2040017872125797,0.4882402977725432,0.0599576381650573,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,2,2.220364893,1985.999999389583
7115,0.9958090250780712,0.7726654219685928,0.0321859102515885,0.2289905053740944,0.5142369057562418,0.0462209889141975,0.2091795772573556,0.0204925944073868,0.347187623295712,0.4591555383009517,0.0194060536876056,1.0,0.771036336486881,0.3568682735208399,0.3034767506215635,0.9482768248932832,0.0351350620963899,0.4748850550007613,0.0292020617445807,0.0439058102198116,0.9953483598949072,0.044803052487569,0.0557627002717637,0.2676930781501038,0.1392998047737882,0.0131926386771424,0.5908965440423792,0.4132078749542477,0.1075929926358865,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(F)cc21,2,2.297353154,2143.999998664833
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7129,0.9956563509130768,0.7493120361871732,0.0332389793938914,0.3035563875466549,0.4438898623224246,0.0227245460207992,0.0076866276829551,0.0224303772358992,0.3488359475318595,0.4860607538048735,0.0482058353433089,1.0,0.7038382217241828,0.3600854729650962,0.1786496360588842,0.9639878440542968,0.0229260925255977,0.5316398675800986,0.030157504355166,0.0286317194552897,0.9951933007282544,0.0174717961865183,0.0438935713341442,0.0651776119254873,0.0380193254137702,0.0035123978125444,0.060828778634012,0.413259538291938,0.2140994493458005,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,1,2.982245912,267.9999999758267
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7136,0.5735983689090653,0.7455755885344579,0.0120707060709831,0.2758229060169995,0.4673657508827994,0.023439002723562,0.0110413178303502,0.0328225726920157,0.625459129137887,0.3395295389658235,0.0652030561689679,1.0,0.5156811482653716,0.3571929513675903,0.1561433050242082,0.9497457307041056,0.0,0.3833202114959213,0.0109516711265961,0.0572634389105794,0.8536925836934321,0.0209347196728729,0.0202303112654777,0.2111032262020643,0.0391923478606474,0.0373293078649557,0.0347628103346198,0.4881890185727753,0.0626994870635261,c1ccc(C2CCCCC2)c(OCC2CNCCO2)c1,2,2.390733297,1120.000001021915
7137,0.5751423238138489,0.7418761840983568,0.023302123953364,0.3326957377834161,0.466163363471562,0.0237243870493498,0.0119018496229962,0.012354815148796,0.3411460678059862,0.3721830760922813,0.0205244918101572,1.0,0.596463602876319,0.3565244123199156,0.2699530096634654,0.9465441054400856,0.0,0.5604474807655042,0.0211418616763348,0.0,0.85587614736806,0.02732969041624,0.0244689255700023,0.2166622746082667,0.076442660709053,0.0104719470304945,0.0348152361978203,0.4879687195398051,0.1227358645578783,Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O,2,1.982580281,2750.9999996493843
7138,0.1405814004249392,0.7438483143232001,0.0,0.0561555717006253,0.4595428125283894,0.0,0.1357374095052629,6.257541731269304e-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)cc1,2,2.573687005,699.999999420971
7139,0.4423338585513099,0.7264969677268298,0.0184207921772006,0.2933667984759294,0.269368765127937,0.0362157852837298,0.0053632774687351,0.0246165652660999,0.3489608761177916,0.4267653659917457,0.0193148488112453,1.0,0.5675981276590575,0.3623616905202277,0.1339315818715771,0.9745571709121812,0.0119837555257806,0.4081439614966653,0.0167130619062157,0.0,0.8565163142401878,0.0,0.0172561467157786,,0.0145070877644708,0.0,0.034842503369157,0.4879367752041128,0.0,COC(=O)C(C)O,2,1.473403544,3500.0000011647758
7140,0.5742735398721306,0.7521485756563772,0.0060452503018666,0.2788463070032347,0.4775380628692035,0.0,0.0660274671295317,0.0258805895575799,0.3529452172408728,0.3296964092228361,0.0277726847409654,1.0,0.5305253445695955,0.3569285570624756,0.204104090838653,0.9485193661402213,0.0,0.5306737508954553,0.0054848152870817,0.0976240688753961,0.7117739259623803,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0152089350886782,0.2040017864132553,0.5355261165154872,0.1217311707141464,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,1,2.899686265,378.99999971809973
7141,0.58846371709143,0.7168097870052966,0.0302737583879332,0.1184581111420187,0.4891398156443842,0.0235816948864559,0.1356453483102063,0.0276998442652348,0.3491012340585435,0.38420835314596,0.0279407320719979,1.0,0.7405461583198125,0.3574603102727163,0.255707903927212,0.849359405488486,0.0,0.4313555079340181,0.0365546595786713,0.0734989174180086,0.8556613378043946,0.0228668157037336,0.0518331778223865,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.2040017896618196,0.4880098209613664,0.2171051595334893,CC(C)=NNC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1,1,2.892,449.8813206437948
7142,0.5752786033495345,0.7611529644420669,0.0206694510976068,0.3324631496614306,0.4042923580038329,0.0227906934468565,0.0109990013405978,0.0105255839290599,0.3472863818716637,0.4988589088629168,0.0103079165089854,1.0,0.6360034061251406,0.3571614574116711,0.2439643156634239,0.94960767373001,0.0057133850297982,0.4250598648913163,0.0187532551498715,0.0551706017672559,0.8580819342955261,0.0473065512092471,0.0253387484860377,0.0998145112980487,0.0610292439899824,0.0179668595703718,0.0348861576294321,0.487762819177948,0.0949618881979952,CC(=O)c1ccc2c(c1)oc(=O)n2C,2,1.7373880430000002,3499.9999969405394
7143,0.4439936116587335,0.5297350791613027,0.092052495100853,0.2988614005616181,0.708846264120526,0.2821826217182377,0.0074306761301613,0.3191282001802024,0.3524254231372974,0.3497269183943907,0.1050527135947942,1.0,0.5198705822248397,0.3609926038677427,0.1158974839272958,0.9683666560848512,0.0,0.4938313906913489,0.0835186149674035,0.0289035036829259,0.8567570910753396,0.0,0.1583738681022881,,,0.0,0.0349765866569946,0.4881875989274349,0.0,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,2,2.534953207,3500.0000007712483
7144,0.6024006349170381,0.935405969854816,0.0177952849422989,0.2701516751018232,0.3343196884589607,0.0126340903972739,0.0067868622219097,0.0166112065378025,0.3524163888882371,0.2973173320148907,0.0677950960093707,1.0,0.5479530883725603,0.3610559007486396,0.102375020606031,0.968816208557079,0.0056825382207575,0.5156577184322828,0.0161455433630861,0.0,0.7401146696403568,0.0,0.0182660711275802,,,0.0,0.0347354069447983,0.4883121610635702,0.2392762136851897,CC(C)(C)N=NC(C)(C)O,1,2.641823571,328.99999967172454
7145,0.581575794179763,0.7400975746451215,0.020732793602407,0.2962870445809297,0.4467289232090266,0.0239002950862021,0.0660691726967492,0.0050394769050991,0.347337166992771,0.4283094674849364,9.134120781371808e-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)cc1,2,2.050862934,2527.0000026587763
7146,0.4402926579217519,0.5113698325026538,0.0109622122369801,0.3215063000585068,0.3490461679268912,0.035158504085343,0.007425176068298,0.0334565661206933,0.3417791314747495,0.3285441331487478,0.0103079165089854,1.0,0.5141946570716189,0.3604081595412655,0.1165261793264015,0.965383750663664,0.0,0.3763970953491116,0.0099459420628221,0.0289035036829259,0.8536127593649642,0.0,0.0193807779834413,,,0.0,0.0347725097516649,0.4881885563031807,0.0,C=COCCOCCOCC,3,1.2,10108.75690312052
7147,0.5740454252034832,0.7522210362417463,0.0221065341752607,0.3194381649838527,0.519461954099716,0.0471633897729119,0.0116316810457631,0.0434230852488788,0.3488883076856818,0.4013790564088235,0.0397479994135888,1.0,0.5561893966565256,0.3568511239973749,0.2009748446152625,0.948055528558206,0.0,0.3861879031960511,0.0200571110432642,0.0773092171141717,0.8566027385248461,0.0241425808718403,0.0323819600070488,0.2926921418930759,0.1113046304522762,0.0112819549522427,0.034846625178471,0.4879097631999675,0.0487550890146144,CCN(CC)CCOC(=O)Cc1ccc2c(c1)OCc1ccccc1C2=O,1,3.389101083,150.0000000163345
7148,0.5740558477403763,0.7400857854011755,0.0306656901363843,0.269586468005964,0.4831175016500338,0.0713742893690729,0.0106973386768534,0.0686255001120348,0.3491604731326944,0.459884167222645,0.0181052058123334,1.0,0.6162297739129403,0.3574500583938337,0.1927917382138341,0.9509614528044996,0.0181654805025343,0.3858782751606399,0.0278227761714049,0.0572634389105794,0.8565943680645849,0.0274536659540653,0.0460766033816795,0.1622484246441106,0.0507696226110355,0.0196829350616398,0.0348494695217432,0.4879170338525802,0.0622628989902566,O=C(OCC(O)C1COc2ccccc2O1)N1CCOCC1,2,2.314313934,1500.0000013185336
7149,0.6153172564152316,0.9591766684650984,0.0402581207070607,0.2356555141452393,0.5062259225619132,0.0369876821563288,0.0114513689377284,0.0531280674856409,0.3413630182519159,0.3888330723737422,0.0810818388720753,1.0,0.6335415138108473,0.3568851105414666,0.2051313776706664,0.9482282148778848,0.0169930729635839,0.3892606162976172,0.0365259244625635,0.0722578801296931,0.8557117751125266,0.1072372210142665,0.0448374434112835,0.2225029429000845,0.1273863596727902,0.0440378184472485,0.034763306910704,0.4882060946571837,0.2023070490931037,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=[N-])CCC3(O)C1C5,1,3.237612517,190.00000006726594
7150,0.4422615213304099,0.5099524290042359,0.0104119242265286,0.3036455211301441,0.312211514660581,0.0235816948864559,0.0065196505040636,0.013284044807376,0.34177947550909,0.476147306377691,0.0482058353433089,1.0,0.4928210976876827,0.3613932356390717,0.1117964503739083,0.9703158188290412,0.0,0.4113109959977543,0.0094466694204486,0.0,0.8552737894288697,0.0,0.0120534759485851,,,0.0,0.0348391457165628,0.4879544605824683,0.0,CCCCCCOC=O,3,1.239506356,7499.999998950613
7151,0.575141651681079,0.9367621310746288,0.023302123953364,0.2676334005736959,0.445085478052708,0.0237243870493498,0.0112991682106515,0.012354815148796,0.3411465797336523,0.3631387074653666,0.0573039725219291,1.0,0.5922119302685604,0.3569665723023154,0.2039013717241797,0.9486950365881588,0.0109957148125361,0.5547528756790896,0.0211418616763348,0.0,0.855875555916144,0.0073260073260073,0.0240365931678822,0.0731742453890186,0.0072535438822354,0.0060459814369954,0.0348152248288638,0.4879687195415922,0.1330330631131362,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,3,1.629152257,5737.999995695712
7152,0.5735993416787644,0.7355893180950238,0.0287891684316791,0.2725930417577696,0.4724998188018715,0.0379022711918217,0.0112054450517755,0.0282725147233228,0.3544256412391938,0.3423927364691858,0.0377045891671313,1.0,0.5566609402974493,0.357230197274209,0.187753463993741,0.9499205199374208,0.0060587090966886,0.6119594519000395,0.0261202205420161,0.0264315859727644,0.712418244964282,0.0240619564130122,0.0241916494169823,0.2101482050567079,0.0516316053181061,0.012091962873991,0.0347539154576682,0.4882607461240554,0.0594209471664683,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,2,2.193606981,1839.9999985154082
7153,0.9965238826931556,0.9361537061524836,0.0093232249252756,0.118846722294478,0.5210695317603347,0.044449251013048,0.1356458202675575,0.0308352895099682,0.349086328281681,0.465015529005323,0.0535600578667012,1.0,0.6709531590134996,0.3572453879495393,0.224294119738339,0.8492503462497892,0.0116527067245972,0.5237240200343771,0.0175463802733427,0.099554356377086,0.9966181912592724,0.0336654251222494,0.0444206065971346,0.2481247627400533,0.0894159678076787,0.0187328758866676,0.1745017032125059,0.4131883255925035,0.1018524306430273,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,2,2.661506721,860.000000207783
7154,0.5736699410156663,0.7463124378206747,0.02547556364932,0.3106574889630515,0.4451288779455223,0.0235816948864559,0.0115191561126909,0.0193288495193745,0.325248903320647,0.3902654253009097,0.0292568759261472,1.0,0.581879454895872,0.3565895529062893,0.1846760655607587,0.9468219446153489,0.0,0.3949481437134391,0.0231138090192345,0.0535126528546587,0.8556618958004591,0.01366484520812,0.0250332113214012,0.1378041249850536,0.0479013483916122,0.0052359735152472,0.034806890710224,0.4880100157617933,0.1303953851149686,C#CCOc1ccc(N)cc1C(=O)NCCCC,2,2.454968302,863.9999994949872
7155,0.4422688457989212,0.7078249645560447,0.0104119242265286,0.3033470590411262,0.296620732608763,0.0235816948864559,0.0064677554284889,0.0127756549743119,0.3491639883664633,0.3896050435739011,0.0379892600421372,1.0,0.5267123638910837,0.3614494479936192,0.1428510199222161,0.9705296282882095,0.0,0.4102645520190034,0.0094466694204486,0.0280895348853616,0.8565171392287834,0.0063445084526332,0.0123953591684941,0.0315205361113181,,0.0,0.0348392485939298,0.4879544258499604,0.0,O=C1CCCCCO1,2,1.457133758,3983.9999991431855
7156,0.442269649621446,0.7107706652138919,0.0104119242265286,0.3162277301073915,0.3846895725263384,0.0235816948864559,0.0109381028013794,0.0127756549743119,0.3490398294964505,0.3895486083294347,0.0292568759261472,1.0,0.5055086404785324,0.3572504152505992,0.1794735031880835,0.9500650584824224,0.0,0.4106923198757977,0.0094466694204486,0.0561790697707233,0.8565177945242028,0.0063445084526332,0.0122875907078135,0.0792432006748201,0.0036267719411177,0.0069812980203296,0.034839273611526,0.487954354265409,0.0,CCC(=O)OCCc1ccccc1,2,1.725808816,3350.9999997093137
7157,0.5741387709370243,0.7371136120996258,0.0197034778994041,0.2722424157718183,0.4758388390673587,0.0362157852837298,0.0110041584391197,0.048401020074111,0.3491444487293399,0.407779211116055,0.0735590977549972,1.0,0.5484900430845653,0.3572155338550665,0.17275766384778,0.9498888795208408,0.0058740282821991,0.412927107230747,0.0178768341085828,0.0528631719455289,0.8565500666499924,0.0477545036779712,0.0256106383615207,0.2245170359729453,0.0772962781697412,0.0555136492061077,0.0348409428149762,0.4879419028535164,0.0640303732043727,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.762491004,500.0000000299445
7158,0.9956562147655272,0.9381972430194132,0.0295334428630812,0.240222231765896,0.5235922998050141,0.059854920340022,0.010833966442477,0.0411672520993292,0.3488566450698188,0.3521261277363711,0.0772782813604942,1.0,0.5443236621884118,0.3575775137652015,0.1745261634993707,0.9515945987598828,0.0294922040840895,0.5278172736920902,0.02679549577055,0.0754680707259841,0.9950480795002226,0.0955390318315175,0.0292683795354658,0.280410986575752,0.2095373579239747,0.0772372469827857,0.0608287784947321,0.4132595181952708,0.0,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO,1,3.186561982,245.00000025738817
7159,0.4540102933048959,0.9349726479523256,0.0140659949721886,0.2704827408346457,0.4079013740060889,0.0360469313991514,0.0073086220292326,0.0117588753081838,0.3490882717534257,0.4213175276765153,0.0973369732576649,1.0,0.4827784193909291,0.3607422456550977,0.109831793732103,0.9670204988864968,0.0055595223406923,0.5318936364305042,0.0127619834413893,0.0,0.8675536869918803,0.0,0.0187923488129163,0.0508803414741729,0.0145070877644708,0.0,0.0356035027564423,0.4829858212139024,0.0,CCCCC(CC)C(=O)OOC(C)(C)C,3,1.335098682,9999.99999781736
7160,0.5751599593030818,0.9365221910455622,0.0015360557414042,0.2552655862535241,0.4708691151569578,0.0112994889368166,0.009937476765619,6.257541731269304e-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)c1,2,2.7307748010000004,540.0000002096442
7161,0.5747586652784624,0.7472588235342681,0.0063857162651675,0.256880392223217,0.5367732955781722,0.0,0.0114728534734098,0.0293936493861802,0.6191982658994065,0.3156211044335966,0.0731016730374122,1.0,0.4589488936472735,0.3571372322423305,0.1992092121919821,0.9495164583474012,0.0,0.5288784570740646,0.0057937177852409,0.1043402245301411,0.7151910820830728,0.0371804734342252,0.0141682160032603,0.4879457368437328,0.146918584772036,0.0455118403583575,0.017569846921331,0.5354112476408217,0.0919621923933897,c1ccc(C2CC(N3CCCC3)CC(c3ccccc3)C2c2ccccn2)cc1,1,2.9023538280000003,479.0000001609641
7162,0.5958561802465823,0.761227349267312,0.0119915279399829,0.3110953700358185,0.4929042942216549,0.011719501361781,0.0113928921193102,0.0424463334118769,0.3530529981244458,0.3953855740786841,0.0192231771562905,1.0,0.5470502902745141,0.3568994539202111,0.1917984907359796,0.9484574257427516,0.0,0.3998194718436342,0.0108798333363265,0.0286317194552897,0.8536091267584385,0.0487052513461005,0.0279584150126312,0.1953912974595724,0.0406773778846502,0.0253795221285933,0.0347527060042486,0.4882400573397539,0.1730925745620011,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,2,2.512814951,950.0000007841243
7163,0.442983726245798,0.7402532072258539,0.0331875136087412,0.3388923460078408,0.4878298932271178,0.0607120692056787,0.0114540161209824,0.0224553625521826,0.3489064467456337,0.4318586545378625,9.134120781371808e-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,2,2.313,1509.3458796208895
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7212,0.4427949241268145,0.7105638704713932,0.0208238484530572,0.2991078913258511,0.4198879458493942,0.0471633897729119,0.0089304431615581,0.0184896321734665,0.3488679150010119,0.4328083409397412,0.0400225475998587,1.0,0.5477532620785761,0.3592607547397223,0.1784766648146679,0.9597872428220974,0.018093482769362,0.4496927171782135,0.0188933388408972,0.053162224019951,0.8569963169500797,0.0,0.0248905823839775,0.0816661894669292,0.017271424783737,0.0,0.034865072988636,0.487882582957353,0.0,C/C=C/C(=O)OC(/C=C/C)OC(=O)/C=C/C,2,1.937,2592.651069850313
7213,0.5743383637989614,0.752279367230491,0.0093232249252756,0.1188471141680352,0.493501564717104,0.0118621935246749,0.1356457981302392,0.038342781700877,0.3473211237384464,0.3452646091932942,0.0342298179266122,1.0,0.5742647909357326,0.357207816969829,0.2085154818283636,0.8492504781824347,0.0,0.4940130855845474,0.0175463802733427,0.0958035703211654,0.8556425832106513,0.0346455476809275,0.0269110896356246,0.2418576262638063,0.0841173820100242,0.0187328758866676,0.17450170069796,0.4880210054550098,0.1165432798246818,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,1,2.9117766360000004,400.00000044514087
7214,0.5815816171947523,0.7464519049282787,0.0366080088679506,0.2968167469919129,0.4737298519335881,0.0366770776463699,0.0660678114221627,0.0161730686747273,0.3472553428892781,0.4315210182573252,9.134120781371808e-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,2,2.065541348,2813.0000016468134
7215,0.5760723781957797,0.7125233466400974,0.0291969358063302,0.0572523550350801,0.3855195680402088,0.0350948868520415,0.1357161324439573,0.0404938725656108,0.3490293412301253,0.4819670788860369,9.134120781371808e-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-])CCS1,0,4.257016768,12.30000000371327
7216,0.4394234058117638,0.7042508192628429,0.008008867950672,0.280094136250904,0.273497521298272,0.0126340903972739,0.0071563693340519,0.0113950958760366,0.3548459915638073,0.2415964183024843,0.0564706720529779,1.0,0.4549299252087643,0.360799094404319,0.1050752565993125,0.9673712622909308,0.0,0.6887207757816065,0.0072663924857671,0.0,0.7113013916506379,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0222143542724669,0.0347353250175156,0.4883123070543929,0.0,OC1CCCCC1,2,1.810366954,1549.999998863718
7217,0.442371341210052,0.7385660615615818,0.0380925988242047,0.2599748291231336,0.5199652914893124,0.0732034674400587,0.007453274250487,0.0596224227987719,0.3491008949454909,0.3920863404924371,0.1789783616381572,1.0,0.4952044042420037,0.3609193841965762,0.1183224518952755,0.968003802160747,0.0242348363867545,0.4137548712359282,0.0345611608986907,0.0280895348853616,0.8565355436502271,0.0265648722283537,0.0366416885136376,0.1255494734098825,0.0628104440521866,0.0177966784073887,0.0348482125628209,0.4879195074493284,0.0,CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,3,1.403446441,15899.999996190163
7218,0.5777740019520177,0.7107974550313688,0.0179655179239494,0.3769717833473335,0.2677615743295912,0.011719501361781,0.0040535867546434,0.0132117059309149,0.3252510254752571,0.3792834886366797,0.0103079165089854,1.0,0.6773267710175536,0.363394445429308,0.1828801736401547,0.9806642918639128,0.0,0.3891936143901265,0.0162999946121657,0.0302896683678868,0.8535988617431822,0.0,0.017993594473735,0.0064543735329626,,0.0,0.0347572452020599,0.4882209711577491,0.3203485489144493,COC(C)=NC#N,1,2.356207395,432.0000002940875
7219,0.5732473657014554,0.7299434460576513,0.0170589283239969,0.3050584459481518,0.3992182157716955,0.0118621935246749,0.0109748813308135,0.0059087712177403,0.3491410814582384,0.332747260158739,0.0482058353433089,1.0,0.5163128600218585,0.3572125072392331,0.1622586726033041,0.9498920239325608,0.0,0.5276228296695766,0.0154774519135791,0.0773092171141717,0.8556418876972446,0.0115556796277628,0.0117196278470839,0.1251839033571106,0.0190096627068851,0.0060459814369954,0.0348050474376479,0.4880211306150536,0.0785333700554163,CCCCCC(=O)c1ccc(N)cc1,1,2.947202189,215.9999999776742
7220,0.5734067944573249,0.7715794060256612,0.0501355925493378,0.2288572192398577,0.4777817837520401,0.0489925678438977,0.2091795525929319,0.0220791913203917,0.3489042333603416,0.4143886311952752,9.134120781371808e-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,3,1.54295618,10001.000006912864
7221,0.5747137692832347,0.7158235620306961,0.008757101288624,0.1127261949706923,0.3004116429590775,0.011719501361781,0.1358733250101199,0.0122879927188453,0.352683669048172,0.3713792833659303,0.0103079165089854,1.0,0.7103197528369078,0.3621980917442444,0.2148144429452074,0.845065921349969,0.0,0.38789408470383,0.018088755589878,0.0,0.8535855341400522,0.0146520146520146,0.0193276007241817,0.0182557251738753,0.0072535438822354,0.024231960453892,0.1745125470439392,0.4882212853679111,0.1539025266160581,COc1cnc(C)s1,2,2.014298715,1249.999999200324
7222,0.344388528169937,0.9361478431225252,0.0,0.0220284065480639,0.3398833024598953,0.0,0.6409971828228509,0.0068288521817755,0.353415357053571,0.365406577689802,0.0097520248188984,1.0,0.6366369141716723,0.3574727096819629,0.3104914631672708,0.4903458605358876,0.0066437909032682,0.6070561465076025,0.0,0.0,0.5750165804997845,0.0044862449501523,0.0182590205949914,0.0392661070671372,,0.0069812980203296,0.2040345827680514,0.7861763417123653,0.0,C[Si](Cl)(Cl)c1ccccc1,2,2.0910039780000003,1550.000001133323
7223,0.5748396661778694,0.9390911524923716,0.0497990854925869,0.2483213888492483,0.5116079675476993,0.0590255832975868,0.0099436086347488,0.079203764013075,0.347170958999493,0.4633718540373499,0.0365861510445797,1.0,0.6675281293170626,0.358214599840119,0.2008516548932453,0.9546928505954434,0.0292190227089155,0.429860915719117,0.0451823781900468,0.1105479211209556,0.8566861579663632,0.2428606691267003,0.0565600429580913,0.0889717536435695,0.2352921934011062,0.1747074472406534,0.0348533164851905,0.4878988143661206,0.1966608691309246,COC12C(COC(N)=O)C3=C(C(=O)C(C)C(=N)C3=O)N1CC1C2N1C,1,3.709518122,68.00000007645531
7224,0.5732444429748054,0.5067453982125402,0.0103010748431283,0.3036475526163568,0.2654883583347613,0.0,0.0065194144347939,0.006678571760182,0.3524258177424204,0.1926972315516815,0.0482058353433089,1.0,0.4250085579077355,0.3613881960027962,0.0732748901427963,0.9703199649979825,0.0,0.739687376219148,0.0093460965140712,0.0,0.4279841068079517,0.0,0.0056505834416551,,,0.0,0.0174246502755953,0.535776678499237,0.151945344251301,CCCCCCN,2,2.179075669,669.9999994319988
7225,0.6089613684897135,0.763603623899746,0.0386151744888061,0.3153760889265847,0.5349725572081292,0.0,0.0119561561245048,0.0407063917541088,0.354526041888232,0.3874323171509561,0.029998971518738,1.0,0.5784579742239456,0.3565295365040679,0.2562437410601649,0.9465525828565023,0.0,0.495796646999402,0.0350352903144699,0.1022473873868176,0.7364841084132197,0.0616086368169413,0.054352274157475,0.295906418295993,0.135836931736086,0.0225693006450814,0.0195484429495642,0.5229658383791032,0.3527864264588969,Cc1nc2ncnn2c(C)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.105431834,300.0000002656446
7226,0.5732581191587991,0.7398487835671926,0.036030008511649,0.283575446218805,0.4330925355558299,0.0596547880072919,0.0106905759438884,0.0380994453655409,0.3473148749328772,0.4633189949664675,0.0090982735100735,1.0,0.6299860934506387,0.3574501556506881,0.1846259809806333,0.9509627157487636,0.0121067714058457,0.3785564463092891,0.0326897864621684,0.0,0.8565594654834794,0.0103605389184842,0.0365377864745277,0.1025453418572629,0.0256924896526316,0.0060459814369954,0.0348463557050282,0.4879224296356846,0.0621763434766468,COc1ccccc1OCC(O)COC(N)=O,2,2.261880789,1320.0000010227418
7227,0.1405602716514367,0.7450875663682966,0.0,0.2883252348328375,0.3401581854073326,0.0,0.0112719736376919,6.257541731269304e-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,2,1.7994441019999998,2130.0000018433884
7228,0.5766534491333062,0.7614879429744104,0.0120469526316831,0.3344440011684972,0.3775181796103346,0.0109284999221816,0.0107195067635627,0.0118037743045657,0.3526325319015144,0.4133514572441615,9.134120781371808e-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,2,2.21,1000.0677654191751
7229,0.5815798731348416,0.7459459763385947,0.0353886656505473,0.3339801225706482,0.3575046308747953,0.0248148841216949,0.0107022000495743,0.0102015890562109,0.3473412589144263,0.4704061161240508,9.134120781371808e-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-])c1,2,1.854022945,2156.9999975228347
7230,0.5911432558116967,0.711631491060945,0.0129337476988855,0.3278945608617461,0.37160280020991,0.0,0.0108985501108643,0.0117420064986083,0.3418410774689865,0.2960044834549432,0.0199652727488814,1.0,0.5924837651085177,0.3572735700584649,0.1819833419318994,0.9501846332576142,0.0,0.5655692934903512,0.0117347030405344,0.0286317194552897,0.8586002406702734,0.0063445084526332,0.0189617367843277,0.0541568258966763,,0.0069812980203296,0.0349000446295783,0.4858770055808775,0.2078137861703832,CCN(Cc1ccccc1)N=O,1,2.8174543030000003,249.9999999358798
7231,0.4423001540650688,0.9361418663562702,0.0140659949721886,0.2476709547840782,0.4523205228826142,0.0353011962482369,0.0663334294285253,0.0238349759624507,0.3490314234991748,0.4360873105661226,0.0167021566902916,1.0,0.7189414861245838,0.357454794598564,0.3261816343133806,0.9505819849663952,0.0102262712915428,0.3863274514890084,0.0127619834413893,0.0265388823119662,0.8565425285254081,0.0181055276248427,0.0476972835150994,0.0999686606194795,0.0482413063969174,0.0045344860777466,0.2040388296288696,0.487939255494271,0.0,CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl,2,2.564020652,999.9999992809531
7232,0.6089505024558475,0.7683379946178513,0.056746966487856,0.2797803178480931,0.6120787141007805,0.0706023924964739,0.0120333212416757,0.0620305946114584,0.3488799251974517,0.5448621670965909,0.0958426593837472,1.0,0.6291175386955419,0.3565419106895345,0.2236778335833365,0.9466142601092944,0.0182781635838514,0.4098170995418251,0.0514861442862017,0.0546284171973279,0.8576974588752798,0.0784292493440951,0.0795869227478207,0.4889349774217896,0.215137536394255,0.0539071014575613,0.0348924671822053,0.487826113926164,0.1726880332175721,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,2,2.241739252,3500.000000281638
7233,0.4425152421585898,0.968098123003562,0.0498109622122369,0.2292027285565779,0.5117017980642492,0.0967851623265147,0.0100461498348413,0.0773010453813597,0.3472172973463897,0.3983562422488881,0.0840405653322973,1.0,0.5759951130065248,0.3582427566221898,0.1885900434516077,0.9547881427114784,0.0648260587729208,0.4160716810596186,0.0451931538585872,0.0302896683678868,0.8566552795129014,0.2318759466634648,0.0492203182049705,0.0985882901415791,0.1392414155549872,0.1416353619323321,0.0348600755650004,0.4879008017801185,0.0,CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1,0,4.947,4.003488313438794
7234,0.4405020147594012,0.9376436528301864,0.0164373799956452,0.0202683846907685,0.4236989577766779,0.0336484466498584,0.1429426145175628,0.0249133061125678,0.3503170360058408,0.3860317152771702,0.0175316273635084,0.8995304084081575,0.691404737151899,0.3572161990561544,0.2154358384818045,0.8264912504341427,0.017536532674369,0.2668248673914054,0.0299635423214381,0.0845993790262027,0.99488415962737,0.01366484520812,0.0379590531107243,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748349828626165,0.4882221611293388,0.0,COP(C)(=S)Oc1ccc([S+](C)[O-])c(C)c1,0,4.967446567,2.9999999972524494
7235,0.4414213653284455,0.712631294490807,0.0104119242265286,0.3540929849871114,0.3860669731147855,0.0235816948864559,0.0111781295243336,0.0130959591914805,0.3473344831525723,0.3375651998361587,0.0103079165089854,1.0,0.5147413736943673,0.3570629105266425,0.2052037145805222,0.9491157877820364,0.0,0.3750935344698527,0.0094466694204486,0.0,0.8556523324658314,0.0103605389184842,0.0119095427584023,0.1119373269827673,0.011514283189158,0.0060459814369954,0.034806938613059,0.4880095146008728,0.0,COc1ccc(C=CC(C)=O)cc1,3,1.370981611,7499.999997092545
7236,0.5761208939482263,0.7657511019990481,0.0285793463845285,0.3189483450057722,0.4386167852610741,0.0244962839219488,0.0109945992096791,0.0209140110238597,0.3472774484010641,0.4573416897246086,0.0301818480500531,1.0,0.6461673461881665,0.3571408918808125,0.2294693202251954,0.9495470957993496,0.0113135855595567,0.4575672346699732,0.0259298503978017,0.0806509566098299,0.8558534382138253,0.0276381457536132,0.0313921854008347,0.123547209157057,0.0962106536458378,0.0075681654576915,0.0348431937212257,0.4879127036487034,0.1559130560585235,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,2,2.192748884,1490.0000013135075
7237,0.5732579457058684,0.7463683543696994,0.0311249232961855,0.2980319798636179,0.4130991238569862,0.0471633897729119,0.0660272531219535,0.0194436100417879,0.3472568831631908,0.4685029678072688,9.134120781371808e-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,2,1.963067813,2499.9999975261626
7238,0.4471729942546034,0.9416169426428525,0.1510718739484154,0.0331456091970798,0.5685379205631089,0.2546394340947263,0.1360613016928265,0.1157554159594034,0.3449388831628064,0.5291698213171389,0.054132935021373,1.0,0.6819447711684015,0.3607369630202317,0.2747001746170331,0.847394511379583,0.098283643534342,0.581968342510874,0.1551265243081121,0.0,0.8577864032528297,0.0138140518913122,0.183328104318801,,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,3,1.944837859,7499.999995081854
7239,0.5958576427420701,0.9378718037343238,0.0284289079356281,0.0212416421910116,0.511630293513473,0.0452961922260398,0.1429067690524602,0.0299859155529618,0.3490550111555128,0.4899154232887061,0.0494053556534848,0.8594052919605155,0.6996979892780769,0.3572734314254737,0.2044306642412501,0.8269887913804309,0.0121868409716472,0.3864567783688805,0.0408433756577647,0.0516521273234071,0.8557972166869954,0.0215890522551223,0.0596627611161602,0.1185052856793711,0.0447012572688559,0.010122882129478,0.1748346681475717,0.4879891493120355,0.1031915508657894,CCOP(=S)(Oc1cnn(Cc2ccccc2)c(=O)c1OC)OC(C)C,0,4.41,15.500375571376631
7240,0.574980951765989,0.7525570153155091,0.0288010451513292,0.3192041974293294,0.4942578215454928,0.059512095844398,0.0107186433406836,0.0708442229871917,0.3524340909561523,0.4319370014815296,0.0205244918101572,1.0,0.5899228346238553,0.3574245850479806,0.1500843702491649,0.9507604400283868,0.0,0.3768321855308423,0.0261309962105565,0.0817094840792222,0.8541502529105915,0.0138140518913122,0.0451722807872227,0.1072428763256757,0.0573109837035973,0.0045344860777466,0.034792621564542,0.4881685303150922,0.1066751115448549,CCN(CC)CC/N=C(\O)COc1cc(OC)c(OC)c(OC)c1,2,2.2865024,1759.9999982305992
7241,0.5741672888495539,0.9368180333716104,0.0152378313109919,0.2596728239164965,0.4771444991597761,0.011719501361781,0.0111498244017733,0.0253721997245159,0.3545087946361187,0.3431589806437097,0.0273051373346444,1.0,0.5270978948163731,0.3572051744619798,0.1875257633957659,0.9498348056311646,0.0,0.3879545131503369,0.0138251827373789,0.1383234420806718,0.8539559454417952,0.031486278801191,0.0198009854896427,0.1575437375925155,0.011514283189158,0.0251945823927666,0.0347526968432817,0.4882402391111109,0.1155216951661787,CN1CCC(Oc2ccc(N)cc2)(c2ccccc2)CC1,1,2.838060843,409.9999998962802
7242,0.5915530015664403,0.70516248527474,0.0165878184445456,0.3063553877242684,0.2985561108916494,0.0119687072536806,0.0057549225471292,0.0185858902474897,0.3418457903449174,0.2665908924664389,0.0190403006249754,1.0,0.6819447711684015,0.3620443284411692,0.1489821364790857,0.9735168713690568,0.0,0.5709076118596672,0.0150500170614751,0.0,0.8586472959179074,0.0063445084526332,0.0257148350034755,,,0.0099345612458998,0.0349017325568721,0.4858634809518743,0.3142783494195856,O=NN1CCCCO1,2,2.145828935,829.9999995863559
7243,0.5815828506121206,0.7644610878223203,0.0463192066351273,0.2811078096661678,0.5381769725093904,0.071063684859114,0.0113381083204519,0.0438232323004499,0.3471805425122984,0.4343967708992767,0.0586969588307505,1.0,0.6200846746618404,0.3570341081172869,0.1954343244361797,0.9490466055534192,0.0226109287573403,0.4149615342775956,0.0420251073076991,0.1340277279841404,0.9952022671846448,0.0233419171272157,0.0557730378417367,0.1942295793422095,0.2444988989670204,0.0099729615734309,0.0349668607683307,0.4852831253278257,0.0839528158002446,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.184205977,2737.999999482889
7244,0.4414239203568344,0.9361548111540268,0.0147667214315406,0.2690394501344127,0.3724257164919462,0.0244962839219488,0.0109721306062668,0.0167329018434002,0.3490670723537719,0.3518932718999755,0.0287893285198262,1.0,0.5163339811206057,0.3572295507706529,0.1900615128184775,0.9499284261335252,0.0055595223406923,0.5346031759295518,0.013397747885275,0.024338748829441,0.8556467049739026,0.0051802694592421,0.0113680724215458,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.034806641386765,0.4880114774034109,0.0,CC(C)(O)C(=O)c1ccccc1,2,1.986470326,1694.0000011943741
7245,0.5742137663083031,0.707827727686124,0.0095251291593261,0.2700817795837303,0.2469459154093756,0.0,0.135864405550137,0.0184626540690826,0.3491645362813333,0.3081504251219156,9.134120781371808e-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=C1NCCN1,2,2.055046877,899.9999999461978
7246,0.5763475182522428,0.9412048840369848,0.0357924741186484,0.0315778344465849,0.4740677990873604,0.0442655252941374,0.1359127341323688,0.0391932433713765,0.3468981308757307,0.4313098209017283,0.0073150520623366,1.0,0.7214903942679681,0.3574604523628711,0.2269715905583334,0.8463991692930223,0.0099489743934044,0.382859459793846,0.0354842765036547,0.1118618901144828,0.8550894898259759,0.015187781574879,0.0520398992575866,0.1063981540202771,0.0140064392381388,0.0102347602491933,0.174549958727412,0.4879591660678977,0.1801424728013657,COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1,2,2.0356010490000003,2849.999997679013
7247,0.5747835851329184,0.7839449898665255,0.0563233634870048,0.3010812144735467,0.6377865055055318,0.0237243870493498,0.0140726474390107,0.0170437639821379,0.3488529055206313,0.4628442846570096,9.134120781371808e-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)c1ccccc1,3,2.025708599,6273.999996025914
7248,0.9965238138744884,0.9361527655661754,0.0238207407114155,0.2754040566018053,0.5008377713702142,0.056940649247428,0.0109851285952948,0.03350745889119,0.3524256260823315,0.4652181811973362,0.0186794855553118,1.0,0.7240766686406439,0.357249524887393,0.2462894402646824,0.9501034069197776,0.0116527067245972,0.4001755492735859,0.0216123992026005,0.0841027238868203,0.9966182117962864,0.0511720060777569,0.0507902591441072,0.1863324049473865,0.0596824975372054,0.0212463502905193,0.0608763483941632,0.4131882569992381,0.1683225545125196,OCCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.5280176290000003,999.9999994214913
7249,0.5755038456953916,0.9379692096252826,0.0133098438211365,0.2625195025117475,0.4482747762134939,0.011719501361781,0.0110111102411197,0.0258725069857828,0.3524375001051625,0.328548824157983,0.0477382879369879,1.0,0.5276914869950755,0.3572060662418483,0.158943953885229,0.9498456863949144,0.0055595223406923,0.506174989109965,0.0120759325443149,0.0861669425935053,0.8535988701822921,0.0089724899003046,0.020047805700958,0.0973105020424879,0.0072535438822354,0.0155848804347312,0.0347526227603837,0.4882402862302405,0.1410658724366513,CCOC(CC)(C1=NCCCN1)c1ccccc1,2,2.516498355,749.9999997029906
7250,0.1404243194970902,0.7287117356859895,0.0,0.2890002823357929,0.3397011527746409,0.0,0.0112392767662269,6.257541731269304e-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)c1,2,1.655067256,2970.0000034014315
7251,0.4430155336576493,0.7703832666877246,0.0503493735030384,0.2820375502381413,0.5406106956943731,0.0707068755253671,0.0120824259657404,0.0230998792765356,0.3488594357015411,0.4696560810942475,0.0190403006249754,1.0,0.5758524152143912,0.3565191162342201,0.2730378187364764,0.9462013540468333,0.0454249953976039,0.4074198848987072,0.0456816508324203,0.0,0.8569068298288967,0.0506547867798778,0.0497924793852889,0.3012918512133613,0.3445980486591348,0.0176455514421077,0.034884829786043,0.4878750812155847,0.0,CCOC(=O)C(c1c(O)oc2ccccc2c1=O)c1c(O)oc2ccccc2c1=O,2,2.6867660360000003,840.0000001819718
7252,0.5747446830843914,0.7494110140247852,0.0202775193491557,0.1126677988045339,0.4480886159231712,0.0235816948864559,0.1358735299472213,0.0253838585132951,0.3490326886358023,0.387664947444249,0.0103079165089854,1.0,0.6647903865826018,0.3572553580577031,0.2312284581117549,0.845040423944042,0.0,0.3761178060575761,0.0285411540741006,0.0308318529378149,0.8556609917255358,0.0366085454276757,0.0318500648698484,0.0918501771503196,0.0988467927540311,0.0358496651746949,0.1745125514405323,0.4880091073732922,0.1350926037799133,CNC(=O)c1sc(-c2ccccc2OC)nc1C,3,1.515764594,8000.000005837742
7253,0.4426027577909428,0.7501155322135248,0.0208238484530572,0.2753903020168149,0.5175411491174258,0.0471633897729119,0.011321739473755,0.0188099363906351,0.3488873120419728,0.4371305894738701,0.0681714385393314,1.0,0.5053612583631708,0.3570628216797117,0.1865488314368386,0.9490913229772,0.0118500928581839,0.4148217332693784,0.0188933388408972,0.0,0.8568423684569356,0.0148038530561442,0.0252088618007491,0.2667472899011261,0.0726556814345314,0.0130272794573251,0.0348578459409123,0.4878635238523291,0.0,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCc1ccccc1,3,1.5663622430000002,10000.999999765458
7254,0.5732445330226319,0.504191199226091,0.0139551455887883,0.3119254535620007,0.2363822512865371,0.011719501361781,0.0050332688746874,0.0205445578745983,0.3524214291955359,0.237791218618579,0.0095658209163945,1.0,0.5371460166243266,0.3626866396464834,0.0784712488852991,0.9766747914793384,0.0,0.4881609762741318,0.0126614105350119,0.0600071408483771,0.8532271784643669,0.0,0.0117269315642043,,,0.0,0.0347570795087232,0.4882213293472272,0.1765949354300994,COCCCN,2,2.075001622,750.0000002596971
7255,0.5768889197694815,0.7599474791526488,0.0213305884914586,0.3187847229714418,0.3766443950661396,0.0234070604709496,0.010725336274468,6.257541731269304e-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-])c2ccccc21,1,2.510941592,499.9999999304324
7256,0.5753314662582312,0.7288562983815315,0.007668401987371,0.2981273852451284,0.4654807373692056,0.0,0.0660274135598294,0.0375348152282417,0.3529453250532787,0.3238838709367658,0.0097486974477096,1.0,0.5619582876549852,0.3572710989641259,0.1977488292721645,0.9500429096861386,0.0,0.4910142398055292,0.0069574899876079,0.1349776443582234,0.7164879722410407,0.0176865462444915,0.026697826975486,0.1429136279829037,0.011514283189158,0.011453671630525,0.2040017860674952,0.5353463451567614,0.1962088215651591,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,2,2.49832554,919.9999990213422
7257,0.4400014517288961,0.7416348550462372,0.011662938696332,0.2962703955263847,0.4368612442377749,0.0243535917590549,0.0661090492705905,0.0052246875684245,0.3544765438486079,0.3926274074412532,9.134120781371808e-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,2,1.893514346,3699.9999971428597
7258,0.4435294795629092,0.7664550971719261,0.0199687246382549,0.2717096490527972,0.5646687502950704,0.0235625903194555,0.0124334416777946,0.0052246875684245,0.3490942767533523,0.4710976918449788,0.0365050688569554,1.0,0.4796377895509067,0.3565562839380323,0.2601233540702465,0.946533569519886,0.0055838759325439,0.4069978668292396,0.0181174907059858,0.0258894014028364,0.8580278860931545,0.0609235382283531,0.0187643909713749,0.6051211928974487,0.2716857727689467,0.0369650087708678,0.0348848734540199,0.4877735158441884,0.0,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21,0,5.681759343,0.9249999995564312
7259,0.4427982862714155,0.7106270682558954,0.0343395554147944,0.3220932794900217,0.4178200441383214,0.0708877768222617,0.0061935997013112,0.0371811261321666,0.3468275000347492,0.4141437954085389,0.0394734512273189,1.0,0.5867932511380751,0.3617308802414271,0.1813162949440428,0.9713691916226772,0.0118500928581839,0.412868158163548,0.031156049639913,0.0,0.8570173271339515,0.0,0.0359473444131714,0.0699763464255091,0.0191493215295859,0.0,0.0348707952245126,0.4878631538569493,0.0,CC(=O)CC(=O)OCCOC(=O)CC(C)=O,3,1.566186005,6250.999998326714
7260,0.5880082248710232,0.7287997639486689,0.0128031037827352,0.3164232199586037,0.376118506970136,0.0118621935246749,0.0106798414119549,0.0126500513786984,0.3491637880437249,0.3538349415535926,0.0095658209163945,1.0,0.6085938997069869,0.357451506443562,0.2114503856727446,0.9510931334765832,0.0,0.5352708113707569,0.0116161706865896,0.0567212543406513,0.8556419472744771,0.0196212739962895,0.0198460041418288,0.0726774560952651,0.0048356959214902,0.0180322301110002,0.0348051286816529,0.4880207776858449,0.21973790251379,O=C1CCN(c2ccccc2)N1,1,2.690201435,331.000000285629
7261,0.4401091073684311,0.5084062396768333,0.00730814149132,0.3220764519232429,0.2904098105702824,0.023439002723562,0.004019011169407,0.0267777679800171,0.3524253841525919,0.2838297747464065,0.0205244918101572,1.0,0.4834678753255075,0.3637361322566365,0.0910319000786499,0.9815613932084754,0.0,0.4927494770668176,0.0066306280418814,0.0578070073658518,0.8534042680031921,0.0,0.012743116705255,,,0.0,0.0347626786947924,0.4881890712413942,0.0,CCOCCOCC,2,1.430064766,4389.999997258245
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7265,0.57607066832616,0.9363422529748346,0.0291969358063302,0.0569247853535252,0.3814743969053622,0.0350948868520415,0.1357080844635989,0.0353536377906829,0.3489940238782872,0.4818312763373708,0.0275291355380874,1.0,0.702477034129665,0.3612133594451597,0.1584515378939541,0.848424557946779,0.0218528805457545,0.261542006795567,0.0264901851619044,0.0308318529378149,0.9948841259662003,0.0,0.0369830629974195,0.0043029156886417,,0.0,0.1745091626793975,0.4876703243996416,0.1830349410860151,CNC(=O)ON=CC(C)(C)[S+](C)[O-],0,5.624233672000001,0.49000000012630246
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7272,0.5890289324352358,0.7268531250918286,0.0321225677467883,0.2684404149092194,0.2941487800783422,0.0118621935246749,0.1355727979303497,0.0179571351954887,0.349014316426441,0.3661908826771683,0.0090066018551187,1.0,0.7208618872656752,0.3625236601681905,0.1450585830808236,0.8507848278171092,0.0059970441622643,0.5600039973176447,0.0430811228246618,0.0251673370741379,0.8556428958291646,0.0,0.0286708842681301,0.0182557251738753,0.0145070877644708,0.0,0.1744982618732377,0.4880207505398066,0.4088411326500674,NNC(=O)[C@@H](N)CS,2,2.109761694,1049.9999997026666
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7275,0.440412971846599,0.9356405180406916,0.0109622122369801,0.0270322450478981,0.3696772765007919,0.0328512176329117,0.6409655407858033,0.0344338887553509,0.3524258177424205,0.526283472703453,0.0307410671113289,1.0,0.6201371404949272,0.3637467087769389,0.1491879249675897,0.4909025785058148,0.00873915549145,0.4873127359154525,0.0238824733751189,0.0867105110487778,0.8539494153482622,0.0,0.0326777519139417,,,0.0,0.1744982680384414,0.488279786611858,0.0,CCO[Si](CS)(OCC)OCC,2,1.916445691,2549.9999996545444
7276,0.4394283414849427,0.7438830853392446,0.008008867950672,0.2288399783724231,0.3403729217590939,0.0126340903972739,0.2091795027519767,0.0052246875684245,0.3543192997032316,0.3687336991992754,9.134120781371808e-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,2,2.253300305,1349.9999984954497
7277,0.4410369246504406,0.9356431394697255,0.0146162829826401,0.2541668688075784,0.4160971937605746,0.0468780054471241,0.008339944724495,0.0394947558270323,0.3416238414681806,0.3420967479866487,0.0186543021848732,1.0,0.5471439351594639,0.3596898689329724,0.1658915070064441,0.9619500435362852,0.0,0.5136121568478496,0.0132612560837628,0.0,0.8543009373484416,0.026917469700914,0.0269951534095007,0.055999695866337,0.0024178479607451,0.0104719470304945,0.0348027775555517,0.4881014441312895,0.0,C=CC1OCC2(CO1)COC(C=C)OC2,2,1.814954107,3250.000000649306
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7279,0.5742285481090705,0.7434239736078341,0.0093232249252756,0.1184795097614248,0.4898510480675629,0.0118621935246749,0.1356452455712622,0.0359755242848962,0.3491352798287697,0.3714524038853624,0.0205244918101572,1.0,0.5664158919196504,0.3574264306780969,0.1935933702945014,0.8493854653679077,0.0,0.5344221186143829,0.0175463802733427,0.1035609233281658,0.8556506785815591,0.0103605389184842,0.0270960836402101,0.1645757566855076,0.0217606316467063,0.0139625960406593,0.1745016999797522,0.4880207406606972,0.1186984273524706,CCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1,1,2.94830853,370.0000000777171
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7281,0.5755618383784602,0.7672721614941683,0.0209426156495575,0.2978939558260649,0.4686381569063289,0.0247454898138484,0.0660274139637435,0.02303231661602,0.3491331842423424,0.4005644665462778,9.134120781371808e-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=N1,2,1.855394967,4000.000002262154
7282,0.5737823135082529,0.7661023331034145,0.0635364912211247,0.2178962940339186,0.5794878930746893,0.1078754589785906,0.4202205623081458,0.0744711106332722,0.3468507657826637,0.4375967640732867,9.134120781371808e-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,3,2.130624988,8999.999993955573
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7295,0.4412898200202935,0.7417185538586809,0.0546606227360003,0.2579741273917949,0.4965338759216514,0.1100484574334937,0.0065882234837868,0.1021396808123684,0.3524210610431511,0.3819824292249286,0.1030710737156778,1.0,0.5515058630102694,0.3613650079180206,0.1274045559171362,0.9698542769207258,0.0486543535879985,0.500258001686263,0.0495932185125985,0.0,0.8538783638995163,0.0164348911815596,0.0555503009473122,0.1172655328282711,0.1193104175567416,0.0057002059640366,0.0348270766892696,0.488137699240863,0.0,CC(O)COCC1OC(O)C(OCC(C)O)C(OCC(C)O)C1O,3,1.549445384,10001.000003843403
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7297,0.4435587060599597,0.9354327111878418,0.0192679981789029,0.2655383949516214,0.5026679168888013,0.0343675026457437,0.0118627437618699,0.0130998674814963,0.3490756943731979,0.4711885127410962,0.0370541652294952,1.0,0.5286706772879272,0.3565947040629327,0.2375208916807455,0.9466796914059332,0.0057442031551818,0.4054195369034623,0.0174817262621001,0.1153722418215361,0.8580636421995189,0.0438861806891914,0.0259422741679035,0.2562169466300042,0.1510889036489713,0.0203385598191301,0.0348873686282665,0.4877604391357188,0.0,COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1,2,1.906281156,3999.9999979014547
7298,0.442778987924731,0.9398459856962252,0.0135157069617371,0.0295149717306668,0.2419520091259402,0.0208265225705754,0.1360857000046932,0.0138407691049585,0.3457017492292292,0.4279239756207552,9.134120781371808e-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,1,2.602637499,372.0000000300818
7299,0.4426459685010726,0.968021843264236,0.0281319899443773,0.0260792190728143,0.5179013100543212,0.0673577484473925,0.1361111261080531,0.0361932370214755,0.3514501578152768,0.4985814364737432,0.0636528344292264,0.6422600524645519,0.6581629787952002,0.3574733667976151,0.1780566266050078,0.8472910084040263,0.01861371533525,0.5340647960860341,0.0507462150464251,0.0214165510182173,0.8550520902027116,0.0063445084526332,0.0662778884976911,0.0460438855617752,,0.0069812980203296,0.1745149156102054,0.487988291755051,0.0,CCOP(=O)(OCC)C(SCC)(Sc1ccccc1)P(=O)(OCC)OCC,0,4.279232394,24.000000012180237
7300,0.5957092433184259,0.9349794633756924,0.0352105148557968,0.2704745604008539,0.4959771441011057,0.0353011962482369,0.0086751340258197,0.054430683529335,0.3490929229582498,0.4024908425937267,0.0586969588307505,1.0,0.6255588707096468,0.359232534526052,0.1648786468313811,0.960030075654362,0.0055595223406923,0.4119543278124998,0.0319462653328783,0.0822506733428002,0.8566261857946305,0.0145902112202397,0.0533230468105068,0.0872661779735784,0.0215683802248714,0.0135621501080971,0.0348413856845241,0.4879392866762724,0.2702549225545837,C/C(CC(=O)OC(C)(C)C)=N\Nc1ccc(N2CCOCC2)nn1,2,2.539,969.5571579844395
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7303,0.5736087568703339,0.7148061676165356,0.0195292860112037,0.3545832600524244,0.3988977150794286,0.0244962839219488,0.0107146319447596,0.0111961671869409,0.3491144343458487,0.3604007964452945,0.0205244918101572,1.0,0.5805189942685842,0.3574361207615173,0.1970592242770588,0.950970663293938,0.0,0.5571435969490968,0.0177187909699897,0.0514620454093446,0.8556436329503027,0.0125062767852494,0.0183346920713724,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.0348063937820993,0.4880122775700161,0.0896693791431304,CC(C)=CC(=O)Nc1ccc(O)cc1,2,1.991521414,1949.9999985265881
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7307,0.5736611073869893,0.7033593607432181,0.0187177101684514,0.2839661128364767,0.4479551229829396,0.011719501361781,0.0073403453145649,0.033268160727273,0.3524240717313608,0.2429476511309765,0.0963203294788042,1.0,0.4666095271376041,0.360736669720725,0.0897493956951849,0.9671162358160597,0.0,0.4931155782318879,0.0169824536197266,0.0578070073658518,0.8532394402577697,0.0,0.0188963230038648,0.0278786291339059,,0.0,0.0347525681927376,0.4882402808721751,0.1214233633529018,CC(C)CCCCCCCOCCCNCCCN,1,3.1922918,175.0000001335035
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7337,0.5889812112595798,0.9411966946097756,0.0285793463845285,0.0315802276629151,0.3728707085303748,0.0208265225705754,0.1359126347580032,0.0085720004606992,0.346808984838837,0.4205005940099861,0.0175316273635084,1.0,0.7304200660927515,0.3572277515998104,0.207101267055827,0.846399971649329,0.0099489743934044,0.5494209137485906,0.0289398538100967,0.0,0.8550202320568668,0.0109890109890109,0.0303602115844512,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745499543207195,0.4879908154526424,0.1843052467477835,Cc1ccc(S(=O)(=O)NN)cc1,1,2.8182772000000003,282.99999981409576
7338,0.5771387080069832,0.5110963913706209,0.0188364773649517,0.1169181824258088,0.2654883583347613,0.0,0.1357732815917024,0.0052028101922406,0.3250790912604955,0.3272283545500464,9.134120781371808e-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,1,3.374238288,54.99999997940099
7339,0.574044267323705,0.7281650495450732,0.0116946099487321,0.3194478458276223,0.3809204695698368,0.0235816948864559,0.0091153963966075,0.0375768894484511,0.3470465684454433,0.4120222937369984,0.0307410671113289,1.0,0.5366673523882028,0.3588628931313044,0.1218455519783317,0.957842684555702,0.0,0.4158098561132829,0.0106104416228156,0.05301269798274,0.8565236663968103,0.0,0.0192671268172245,0.0258539677403167,0.0145070877644708,0.0,0.0348392806222838,0.4879542721542232,0.1011245497969537,C=C(C)C(=O)OCCN(CC)CC,2,1.596069981,4695.9999985693075
7340,0.5961634046980049,0.93497868442,0.0375858587858033,0.2696278206547791,0.4352489698912803,0.0118621935246749,0.0068521625804075,0.0263725032484947,0.3488911609050754,0.4798568006150814,0.0680797668843766,1.0,0.634076100388848,0.3610535951233747,0.1452694162235097,0.9688090313786598,0.0171318121059742,0.5488415273681184,0.0341013990409654,0.0501208538930757,0.8558892255179089,0.0399435624852153,0.0450160797117919,,0.0380193254137702,0.0100402093363393,0.0348153892517632,0.4879703997321843,0.368754742808115,CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N,2,2.3059078790000003,1193.0000002428112
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7342,0.5765167623620957,0.7621284352008223,0.025127179872919,0.2809530873819176,0.4679009434568301,0.0118621935246749,0.0097943915011529,0.0216284872176407,0.348901905922041,0.4466555636622474,0.057121095990614,1.0,0.6098498837153592,0.3582468436041272,0.2078856590934928,0.955218784488474,0.0,0.4740513679929312,0.0227977227420484,0.0806509566098299,0.8558589852768493,0.0334559270315268,0.032847464468473,0.1746421620245526,0.0749905512110429,0.0235327017382826,0.0348151357352268,0.4879704980336135,0.1972909653138728,Cc1ccc2ncc(C(=O)NC3CCCC3)c(=O)n2c1,1,3.0355418,249.9999998393642
7343,0.574842250686108,0.7459427252599166,0.0192284091134028,0.3132644941702734,0.5384165950241085,0.011719501361781,0.0119160477755696,0.0498128300456591,0.3490458158471341,0.407800734112169,0.0197823962175663,1.0,0.550464490449998,0.3564595321936148,0.1978319539753627,0.946304609761506,0.0,0.3821107180028428,0.0174458073669653,0.1938317051377245,0.8556764068757737,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0266992076165813,0.0348071848279992,0.488009026612087,0.1359357437866273,CCOc1ccccc1N1CCN(CC/C=C/c2ccc3[nH]c(=O)ccc3c2)CC1,1,2.907,499.8866313762539
7344,0.574712587363116,0.7107266751989473,0.0118608840238326,0.3594966687713638,0.2985561108916494,0.0118621935246749,0.0097459861103568,0.0114553903785968,0.3418446365071382,0.3560839685809309,9.134120781371808e-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=Cc1ccncc1,2,1.6578472169999998,2355.0000004729613
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7349,0.57324464704957,0.5111352619379916,0.0103010748431283,0.2995916880028886,0.3490461679268912,0.0,0.0069940049086426,0.006678571760182,0.3524254231748892,0.1959117126080082,0.0861037541776324,1.0,0.4093104798609871,0.361058272703704,0.0808611969670794,0.968694497233032,0.0,0.7306730449688698,0.0093460965140712,0.0,0.4279849875972637,0.0,0.0056707437827075,,,0.0,0.0174246719633862,0.5357766391187965,0.0970374745103601,CCCCCCCCCCN,1,2.854,220.15648542799534
7350,0.57360901944042,0.7136109759077454,0.0219323422870603,0.3269785279614164,0.4230774794104553,0.0354438884111308,0.0106958108119533,0.0185590489769328,0.3472768720894942,0.3641544927583439,0.029998971518738,1.0,0.5933521528380961,0.3574388016617737,0.1901770173772107,0.950991041755826,0.0,0.3794077314201132,0.0198990679046712,0.024880933399369,0.8558429885732001,0.0103605389184842,0.0246542131219775,0.1145397545400453,0.0252452654658065,0.0060459814369954,0.0348177422056075,0.4879712936332616,0.0786992254863885,CCOc1ccc(NC(=O)CC(C)=O)cc1,1,3.099382389,175.9999999487339
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7357,0.5815848835144075,0.7462045877855693,0.0301510322848829,0.1200432760871582,0.4010769205110202,0.0239002950862021,0.1356455802849643,0.0122266648788392,0.3252503836648175,0.4484409350180273,0.0073150520623366,1.0,0.7827537322089437,0.3574363471182378,0.2992020596872767,0.8492997085298654,0.0048868076169572,0.37579085382873,0.0364433110037535,0.0,0.9952010827955786,0.011912857576339,0.036640498917591,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.174501697725238,0.4852873831098538,0.1672170468718192,COc1ccc(SC#N)c([N+](=O)[O-])c1,2,1.77414938,3535.9999984156675
7358,0.4401158763961887,0.9354163837422126,0.00730814149132,0.0260126982777322,0.3353426763023781,0.0219008117552745,0.6409743000186066,0.0290350589846094,0.3524256619758038,0.391249349707501,0.0281450925459732,1.0,0.6232315990926365,0.3627449823109954,0.1579648464163822,0.4905686036222655,0.0084974401027339,0.4655039635882745,0.0066306280418814,0.0879308610606444,0.8535323809914921,0.0,0.0252159549003982,,,0.0,0.2040017821778048,0.4882608856720069,0.0,CO[Si](C)(CCCCl)OC,2,2.220400532,1099.9999995965325
7359,0.5962053147119397,0.9409888903743414,0.0501395514558878,0.0322145763425069,0.5210995331347493,0.0438100100060423,0.1359167111851019,0.0396482933428251,0.3456636019179244,0.462769052885113,0.0569137373830136,1.0,0.7091446698722106,0.3572460481424107,0.2203811346054142,0.8461929177065909,0.0155611551762307,0.3805084298718888,0.048501284100501,0.0280895348853616,0.8557924939599502,0.0599470731585968,0.0646364078295788,0.1642950467186336,0.1388592208934328,0.0226870707742119,0.1745516960626061,0.4878989217006122,0.1960806154386461,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)O)ccc3OCC)[nH]n12,2,2.195829938,2500.0000023057282
7360,0.5815767294211953,0.9378655726246956,0.0347987885745956,0.0307400342853282,0.4802458656809931,0.0570518982362036,0.1357305442877794,0.0302850882248227,0.3472963755094339,0.5704385204441749,0.0190403006249754,0.8249697594150244,0.768002309568207,0.3574391950482339,0.2286954321771567,0.8698213722178846,0.0126515040798492,0.4691131460408538,0.035096352436199,0.1045249380834168,0.9952016374277872,0.0094099417609976,0.0630665078537561,0.0747389357854108,0.0048356959214902,0.0060459814369954,0.204010581904918,0.4852841294309976,0.0573072931925757,O=[N+]([O-])c1ccc(OP(=O)(OCCCCl)OCCCCl)cc1,0,4.05219358,33.00000003293773
7361,0.4423856841139966,0.7567359049323845,0.0331875136087412,0.2862644018083126,0.4876807996916052,0.0607120692056787,0.0114161936586981,0.0284376852438992,0.348879495808,0.435800510135012,0.0761617270627306,1.0,0.5399929074474233,0.3568689849644698,0.1902357329946819,0.9481096081887038,0.0059250464290919,0.4160852161698202,0.0301108097914907,0.0827179520826895,0.8566116429327362,0.0160413042753415,0.0301419638844716,0.2465324169443055,0.1000591827885217,0.0045344860777466,0.0348485723044881,0.4879078461270634,0.0,CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,3,1.5028873459999998,10001.00000077859
7362,0.995655912736314,0.937865684335406,0.0177200657178487,0.0157046717332493,0.4805817166448893,0.0568285079587528,0.1437063344785282,0.0328804954193776,0.3490951467251822,0.4191387959093526,0.0282712311306783,0.8778045216463093,0.7119670506037679,0.3572489540321901,0.2084961155269313,0.8234990708522149,0.0234124855159332,0.4152960719024148,0.0402147949929059,0.0,0.9949614051968546,0.0051802694592421,0.0511565635129008,0.112560797617994,0.0345428495674741,0.0069812980203296,0.1749161592227537,0.4132595543830023,0.0,CCOP(=S)(OCC)SC(C(=O)OCCF)c1ccccc1,0,4.865004425,5.000000000808941
7363,0.5880272974518312,0.94120517497774,0.0310813753241354,0.0315776282734043,0.4835694076545753,0.0326887160952503,0.1359127525790069,0.0329641913214694,0.3468434386283826,0.4381776983582973,0.045955066489251,1.0,0.6613512591973143,0.3572277416039829,0.1898768682268988,0.8463989869585783,0.0159353717681372,0.5546544223555394,0.0312099279826152,0.0572634389105794,0.8557270342500067,0.0492304995333696,0.0455150102088495,0.1570776429284657,0.0315434546868181,0.0733762917876671,0.1745499590770138,0.4879329941871171,0.1771404520659771,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,2,2.032642932,3000.000002850573
7364,0.4427753681761244,0.9389330745721264,0.0528593202557453,0.2598585040605538,0.6554357895250263,0.0976997513620076,0.0127044753858702,0.0461371831357586,0.3488706444355104,0.4066026327812335,0.2202306612829464,1.0,0.4919262366915099,0.3565778590834818,0.1705323194629246,0.9467430120573868,0.0225997759105898,0.4123724365189134,0.0479589087839657,0.0473785358406224,0.856846740452463,0.0505419742532333,0.0485155522842435,0.4771156416539281,0.2164633537713742,0.0202424066234883,0.0348713382687577,0.4878631539992378,0.0,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,3,1.907957164,10000.99999091347
7365,0.4399149916234579,0.7069952751654851,0.00365407074566,0.2619903769393616,0.3131462271604935,0.011719501361781,0.1360037434508435,0.0111717386288116,0.3473069003676655,0.3457996123423112,0.029998971518738,1.0,0.5884086857234758,0.360994988796018,0.1665892606745057,0.8434981334126771,0.0,0.3967982730516562,0.0287782187819902,0.0,0.8535960930393953,0.0,0.0176092178861113,0.0277427029091172,0.0036267719411177,0.0,0.1745251850088366,0.488240424723443,0.0,CC(C)CCOC(=S)S,2,2.331962912,764.9999992451253
7366,0.4404693933028787,0.9387803048391822,0.0146162829826401,0.025447767036989,0.5016048924075095,0.0407252415739739,0.6411485483377146,0.0428407325453975,0.3416359942120368,0.6259632620988099,0.0773768100964919,1.0,0.5880250826489517,0.3604376840934022,0.2016320316860956,0.4901072601595918,0.0420037697362373,0.4654925097317015,0.0132612560837628,0.0,0.8542511244946247,0.0,0.0631962143551579,,,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,3,1.840428055,6250.999993982316
7367,0.1393700120239085,0.7131706069158252,0.0,0.1188754375436447,0.3888966969920191,0.0,0.1356457070913028,6.257541731269304e-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)cc1,2,2.533,545.9638628319846
7368,0.996523086563158,0.9361515846109846,0.0150082147310912,0.2758487985578363,0.4279748088875168,0.0443065588501541,0.066027263154867,0.0173262220466377,0.3524411046535606,0.5012989786506026,0.009205005846731,1.0,0.8380571285190639,0.3573492230059396,0.2977211575233244,0.9505627807080964,0.0119117249191058,0.3803925508355346,0.0136168531455972,0.0,0.9966169032342008,0.0473228728984415,0.0427491457983233,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.204001785078629,0.4131885430497145,0.1608217901064104,COc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12,0,4.899993834,3.1550000002857295
7369,0.4422712002900082,0.9361388983789454,0.0104119242265286,0.2415405533939273,0.3162752289574645,0.0235816948864559,0.0665450875968495,0.0166094728161796,0.3490451971046647,0.4611706153676614,0.0159041325192452,1.0,0.7498175076386465,0.363734113820837,0.294030436089032,0.980237145483534,0.0096894629596667,0.414380200218715,0.0094466694204486,0.0,0.856522950835019,0.0,0.0286306443745215,0.0064543735329626,,0.0,0.204028175771004,0.4879544200427953,0.0,CCOC(=O)C(Cl)(Cl)Cl,2,1.842544364,2750.9999985864947
7370,0.5751920844879048,0.7688740881823332,0.0112432946020309,0.2789353637063612,0.496255692719895,0.0126340903972739,0.0121558018998294,0.0413215328945594,0.3524353720703578,0.3449519709549728,0.0573039725219291,1.0,0.5127173950789335,0.3562643316061231,0.176167844548725,0.9452702609850706,0.0,0.4459763371951978,0.0102009662182791,0.1843917596967662,0.7157386274511133,0.0717041943684747,0.0204978948467076,0.3137024871977937,0.1399420668643643,0.0349153296175552,0.034735342537629,0.4883120857259964,0.1204223068927676,CCCCn1cc2c3c(cccc31)C1=CC(CO)CN(C)C1C2,2,2.588889087,799.9999995105372
7371,0.4394218510654859,0.7280699374271381,0.008008867950672,0.2890294024923851,0.3569589889387622,0.0126340903972739,0.0111904837678077,0.0052246875684245,0.3524408906101192,0.3001591490423368,0.0390059038209979,1.0,0.460981492267459,0.35704202838828,0.1594635129772204,0.9490417455163808,0.0,0.5951023803774714,0.0072663924857671,0.0,0.7110165879730587,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0060459814369954,0.0347353071551712,0.4883122719985737,0.0,CC(C)c1ccc(CO)cc1,2,2.168130477,1019.9999998331971
7372,0.4413988892949687,0.745994446025001,0.0067578534808685,0.2919893849079212,0.3730618618604912,0.0118621935246749,0.0661075022117749,0.011852778736926,0.3490367809224191,0.3563773810912447,9.134120781371808e-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,2,2.557559673,619.0000006658296
7373,0.5747714210442696,0.727958413689237,0.0063857162651675,0.3590636688307822,0.3203385613453064,0.0,0.0092907929781262,0.0193495770969719,0.3530655754008465,0.3220111617197231,9.134120781371808e-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)c1ccncc1,1,3.000608298,122.00000000705869
7374,0.9965975734970568,0.936183061832366,0.0165561471921455,0.2750037483083117,0.5035127170169036,0.0678030017435523,0.0111568523324728,0.0173570384158986,0.3524412508036947,0.4732968808237848,0.0475603493986394,1.0,0.667394885019076,0.3572524938555233,0.2292499735428737,0.9500327094798884,0.0234855054194582,0.3929198575490403,0.0150212819453673,0.0,0.9966667471363256,0.0195466706546934,0.0420795508449361,0.1891432657477732,0.063250444399495,0.0122172715355769,0.0608810146158469,0.4131276757884788,0.0502451459250555,CCC(Oc1ccc(F)c(C(F)(F)F)c1)/C(O)=N/Cc1ccccc1,3,1.675571835,7499.999995335367
7375,0.4413991364172565,0.7301153116315743,0.0067578534808685,0.3449877904577859,0.3714005694636541,0.0118621935246749,0.0112687399873082,0.0059087712177403,0.3473284852193577,0.3191397417334095,0.0205244918101572,1.0,0.470311365606498,0.3570036567257735,0.2016463608222874,0.9488485890312408,0.0,0.5247848625949918,0.0061313553995079,0.0,0.8556415634626675,0.0063445084526332,0.0056079861496055,0.0876895792837468,0.0239506741958061,0.0069812980203296,0.0348050541775868,0.4880211755528593,0.0,CC(=O)C(C)=Cc1ccccc1,2,1.5919220280000002,4100.000000865961
7376,0.5751582204511181,0.7289553079429133,0.0051901264870642,0.2753817876101147,0.5309874384302411,0.0230189902985977,0.0112337620741825,0.0067413735579888,0.3524254231333916,0.4492920325538091,0.1346756730307126,1.0,0.4488088537966928,0.3570585411456373,0.1409213200466394,0.949122710476123,0.0,0.5085058541012754,0.0047089671521703,0.0530777646239325,0.8533597543752325,0.0157544502136308,0.0142119950731465,0.2519281434918968,0.0274887336643547,0.0130272794573251,0.0347526189752653,0.4882402484359557,0.0478713377019062,CCCCCCc1ccc(C(C[n+]2ccccc2)OCC(CC)CCCC)cc1,1,3.200455406,249.99999989447318
7377,0.4413974145077541,0.7078018169771633,0.0067578534808685,0.3240878454134054,0.2393144360165433,0.0118621935246749,0.0064578270702038,0.0059087712177403,0.348939431101894,0.2859297661628916,0.0394734512273189,1.0,0.4669148854654289,0.3613901761804046,0.1070075998095087,0.969942142968766,0.0,0.5200226271795186,0.0061313553995079,0.0561790697707233,0.8556366241322356,0.0,0.0056187172977702,0.0258174941318504,,0.0,0.0348050225695995,0.4880212421601692,0.0,CCC(=O)CC,2,1.536193549,2506.0000019886857
7378,0.4406875439152784,0.940512386911215,0.00730814149132,0.2473652697077378,0.4514562988849729,0.023439002723562,0.0110077555808337,0.0197786656221725,0.3538328665922337,0.3329309385406375,0.079130109433094,1.0,0.4605656471975659,0.3577797096901745,0.135977674995851,0.9526391736728408,0.0,0.5125444938990371,0.0066306280418814,0.0258894014028364,0.8538086415712856,0.0976400975430246,0.0135584376742033,0.1042948137152223,0.0768312661215753,0.0644728296027065,0.0347835048887065,0.4882009895570708,0.0,CC1C(C)(C)C2=C(C3OCOCC3CC2)C1(C)C,2,1.903753082,3125.0000034844766
7379,0.5735991123914188,0.7373526117594548,0.004762564579663,0.2798531026627041,0.5053340499961748,0.0,0.0116373996956111,0.0127861782699873,0.3548422346277419,0.3038768703600001,0.0469045206894423,1.0,0.4346596276452333,0.3569777000100346,0.1950249218497193,0.9487320896908624,0.0,0.5951100423110924,0.0043210430847147,0.0523209873756009,0.5775642300995434,0.0167050473711174,0.0066685888162399,0.2923769808005254,0.0451377083680814,0.020943894060989,0.0174592880195697,0.5356918902833057,0.0502095207457027,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,1,3.119898275,250.00000022338548
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7381,0.5742344947701665,0.9377979945811916,0.0791702131871177,0.2485655626024915,0.6433849890955107,0.1681594516955876,0.0087221364636531,0.1501889046673333,0.3488451224158385,0.4087558454281303,0.2841742582350581,1.0,0.5453242717014718,0.3599490881016046,0.1353373141859332,0.96304251863369,0.1126628821228371,0.4160375440460591,0.0718306064905442,0.1649509111446837,0.8572095407998384,0.0332814892029676,0.0941113217013855,0.2078742341129849,0.4438468393827761,0.0130272794573251,0.0349146510864152,0.4878635179408267,0.0230334517613062,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,3,2.022566378,7499.9999937526945
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7455,0.5749591266365661,0.5224580162664713,0.011651061976682,0.3428062511380906,0.2363822512865371,0.0118621935246749,0.0082069284496315,0.0128246916259237,0.3412537278714761,0.3570601404515083,9.134120781371808e-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,1,2.696,167.32034792106575
7456,0.6024021470690373,0.7397299965748484,0.0280646885330271,0.2900077131151351,0.4334454818228211,0.0237243870493498,0.0660273077833465,0.0251122435219955,0.3472816127253691,0.4141217639889405,0.0192231771562905,1.0,0.7128944958912459,0.3574489683164524,0.2339746175804865,0.9509290759799328,0.0118604256569319,0.5250026716465142,0.0254629047610495,0.0308318529378149,0.855821456743561,0.0125062767852494,0.0368973602556702,0.0716228082723558,0.057990000852459,0.0060459814369954,0.2040017850880894,0.4879712936920972,0.2169368214720049,CNC(=O)C(N=Nc1ccccc1Cl)C(C)=O,2,1.860233592,3500.000001563454
7457,0.5761226238280128,0.7121216356265745,0.025103426433619,0.1184762265843248,0.3555193302593472,0.0363222990127356,0.1356450983660744,0.0362800773555815,0.3524449090172066,0.4611129602295227,9.134120781371808e-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=C1COCS1,0,3.55580243,48.99999995942522
7458,0.4413919788791911,0.7109956411638841,0.0067578534808685,0.3144738218959433,0.3502365945512978,0.0118621935246749,0.0098129792279766,0.0064171610508044,0.3417687874396072,0.3391776970514506,0.0496900265284907,1.0,0.4497614344806672,0.3583709050963088,0.137121464666508,0.955526243458917,0.0,0.5391198915141056,0.0061313553995079,0.0,0.8546102528308294,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0348049531364748,0.4880212541498192,0.0,CC(C)=CCCC(C)=CC=O,2,1.4874765580000002,4955.000003245974
7459,0.5741332774638457,0.9363793984943202,0.0379817494408044,0.1159547050072172,0.5131451017264645,0.0599401723330797,0.1356454827651732,0.0572802464462035,0.3471997420696886,0.4287612260487924,0.0635058479857055,1.0,0.721573407114583,0.3572164106671447,0.2331541524459612,0.8493476742441187,0.028494342345041,0.3913532845954993,0.043548068461414,0.0427398707829091,0.856046578127673,0.146490390338732,0.0566859254554787,0.1135735933075966,0.1267412922527455,0.1410075789281699,0.2040017909621896,0.4878991648668548,0.10257176526506,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1Cl,2,2.248646677,2250.0000022493755
7460,0.4423392658973655,0.7626682037921059,0.0295334428630812,0.2182750062280007,0.5271698460666886,0.0489925678438977,0.4201485960724136,0.0222672769362872,0.3472376474362997,0.4246471433330823,9.134120781371808e-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,2,2.46766729,2799.9999993281062
7461,0.1310682308834863,0.5249598980061635,0.0,0.3055220350945137,0.2433605308500427,0.0,0.0089891114174137,6.257541731269304e-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=CCCCC1,2,1.6783641619999998,1722.7500010127192
7462,0.4410139983911159,0.9378632107532876,0.0109622122369801,0.0212421517052694,0.4087280180393927,0.0335766908642588,0.1429065975317266,0.019590580006277,0.3516006094985477,0.4284502928119545,0.0783880138405032,0.8864582538033918,0.58867884650541,0.3613184750036658,0.1260606731528399,0.8269888427200757,0.006668792743928,0.5352546908498941,0.0249959591242973,0.0,0.8540104123630279,0.0,0.0327102416304587,0.0259059694501715,,0.0,0.174834661051745,0.4882697322620239,0.0,CCCCC(C)OP(=S)(OCC)OCC,1,2.861332962,350.0000000852693
7463,0.5772618298043979,0.9361517541731188,0.0300401829014826,0.2659448459769428,0.4669256876470266,0.0466345050260361,0.0088522061771202,0.0423957341045515,0.3472139544557289,0.4128005239535256,0.0581377397694748,1.0,0.6450693939493106,0.3591616264996739,0.1756766257395273,0.9595454754479412,0.0121067714058457,0.4368381161297497,0.0272552576282753,0.1113496715379793,0.8573876431972068,0.0613683727198798,0.0461085410883854,0.0562520804227516,0.0492522549660833,0.0260167437764918,0.0348680634063082,0.4868972960447325,0.199492564777534,CC(=O)OC1CN(C)C(=O)N1c1cc(C(C)(C)C)no1,2,2.750218254,500.0000000441007
7464,0.3447272804450829,0.7370885223951825,0.0,0.286098797201147,0.4263017738169652,0.0,0.0660677832999561,6.257541731269304e-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)cc1,2,2.399943558,999.9999993383137
7465,0.6089655550183444,0.7647437079057877,0.0398978602110097,0.3071677817370392,0.5689824025644884,0.0,0.0119658046480634,0.0539383844398475,0.3527058096081055,0.3930683438002417,0.0576803150518898,1.0,0.5659038610083952,0.3565303748625047,0.2248356724420016,0.9465566433672136,0.0,0.4853831405435339,0.0361990625168369,0.1340304714548231,0.7365051784771637,0.0664131678844984,0.0622308592054365,0.4173640697398782,0.135836931736086,0.0347366035805229,0.0195487674170578,0.5229658383791045,0.3346801059628141,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N2CCCC2)nc2ncnn12,1,3.190859069,299.999999991617
7466,0.1362801972315679,0.7115797685121276,0.0,0.3363890916772051,0.176837903189174,0.0,0.0102426038286114,6.257541731269304e-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=CC1,3,0.858071776,7499.999999492422
7467,0.5748646417237231,0.937882167667272,0.0233140006730141,0.0242828363645171,0.4579128470690854,0.0351207343328839,0.1391549684132388,0.024697681564945,0.3513572095294528,0.452015523193018,0.1050527135947942,0.8600461502947176,0.5995520886438717,0.3609864848857252,0.1280470632589889,0.8417352307974247,0.0066715834648809,0.5451147591835049,0.0337637614266984,0.0591931720508128,0.8541552195280824,0.0,0.0377108445510833,0.0285041298671685,,0.0,0.1745780084422107,0.4881193256333899,0.0615150480916017,CCCCCCCCCCC/C(O)=N/P(=O)(OC)SC,1,3.5097923860000004,99.99999990506353
7468,0.6032577313877738,0.74134948988361,0.0545576911657,0.2581914415852286,0.4345872386165004,0.0860012003153385,0.0065277337743983,0.0772720053869587,0.3524159462151347,0.470160919358342,0.045400550905383,1.0,0.6708863014366713,0.3613585946237183,0.1507226764028891,0.9698078920410887,0.0370361221506175,0.2725430466851898,0.049499829385248,0.0,0.9951950429323574,0.0176028829360802,0.0554710827791443,0.0453969544143255,0.088255949006193,0.0057002059640366,0.0348128417692307,0.4876549829418036,0.1448210798710155,C/[N+]([O-])=N/COC1OC(CO)C(O)C(O)C1O,1,2.97,270.2618137249447
7469,0.441565107671249,0.7042510488241367,0.0135157069617371,0.280391120865735,0.2924617834393019,0.0237243870493498,0.0070609961258522,0.0127717466842961,0.3415600831135744,0.3197493130030353,0.0292568759261472,1.0,0.5267123638910837,0.3608625387852599,0.1428510199222161,0.967613480803036,0.0,0.532845005565098,0.0122627107990158,0.0561790697707233,0.8547717033602087,0.0,0.0112888178719993,0.0365114503477506,,0.0,0.0348145916146792,0.487971620200609,0.0,CC(CC=O)CC=O,2,2.165358485,779.9999999421315
7470,0.5769768749435971,0.7034288614370479,0.0107009244046794,0.4180479703364989,0.2666720494210046,0.0,0.0079854786815433,0.0192645932147105,0.3252442442280606,0.3385385360376204,9.134120781371808e-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,2,2.006981359,946.0000001042682
7471,0.5911832725413364,0.7264562986775797,0.0196916011797541,0.3766152991424626,0.269368765127937,0.0118621935246749,0.0040433919772886,0.0182218759501888,0.3418016262197811,0.3498135440289417,0.0103079165089854,1.0,0.7146497581567207,0.3635184654971958,0.1614927619408134,0.9802733624385552,0.0,0.5492720294706205,0.0178660584400423,0.0611215213057018,0.8586158861634196,0.0,0.023848083415768,,,0.0,0.0349011491871244,0.4858764275056272,0.3411589495299858,CC(=O)N(C)N=O,0,3.70796597,20.0000000032427
7472,0.4422720981101191,0.9361148725676628,0.0104119242265286,0.2224924499507402,0.3957294484803176,0.0235816948864559,0.2091794533992116,0.0209808010374997,0.3490560699519164,0.4100628603271946,0.0524671298208963,1.0,0.7259638589242094,0.360971844895296,0.2402279027029005,0.9675565519230216,0.0157481720563554,0.4184346635115634,0.0094466694204486,0.0,0.8565488242646684,0.0,0.0346346554055083,,0.0456588129002588,0.0,0.5908965425896249,0.4879543673724413,0.0,CC(C)C(Br)C(=O)OC(C)C(Cl)(Cl)Cl,2,2.434628775,1200.0000001809965
7473,0.574695894860737,0.9391393540303192,0.0170589283239969,0.2571101286980116,0.4910205689713031,0.0229536873580589,0.0115662591004078,0.0380466489024928,0.3473173507787156,0.3723696954315646,0.0277726847409654,1.0,0.5094890052262296,0.3568999467148237,0.1698014048734027,0.9483455371754572,0.0053748415262029,0.5184211923512994,0.0154774519135791,0.0280895348853616,0.8556451834273117,0.0089724899003046,0.0186250879038061,0.173748720548875,0.0217606316467063,0.0139625960406593,0.0348051856180041,0.488020609894695,0.1056386467976802,CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1,2,2.363053172,1350.0000008868408
7474,0.5815751926359229,0.7404151293495327,0.020732793602407,0.2968638376340218,0.3730324259033545,0.0239002950862021,0.0660272033430504,0.0122266648788392,0.3473342889555692,0.4351887264540638,9.134120781371808e-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,2,2.201309155,1179.9999991616764
7475,0.5747756668878516,0.7630204918510027,0.0570399255725568,0.2519060053361188,0.6238234240616424,0.129342591468273,0.0118542135608534,0.096532527365841,0.3488550957975775,0.546981651627779,0.0656604808865529,1.0,0.5984262092476642,0.356623251674504,0.1976978728470514,0.9470056337928556,0.0359512665773418,0.375146996967532,0.0517519441101991,0.1875131583160574,0.857971580604446,0.0980703701354224,0.0838387398051914,0.475681218450401,0.4352589946498407,0.0526251849196487,0.0349179018048558,0.4877942357439934,0.0575849870225281,CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC,2,2.279878044,3500.0000025269783
7476,0.1211667126571691,0.7033420263260498,0.0,0.2683031048615449,0.204328640270571,0.0,0.1355727917178074,0.0058780490671669,0.3521601520351288,0.1967791983869914,0.0205244918101572,1.0,0.4516183269953444,0.3613151109616105,0.1069264756462154,0.8507840720535481,0.0,0.7307733658557071,0.0139365313122968,0.0,0.4293673460067151,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.1744982602787231,0.7923079699446376,0.0,CC(C)CS,3,1.099765206,7167.999992961955
7477,0.996981063765179,0.9365247206401942,0.044023040836121,0.2745106680293894,0.5311675252939271,0.0895357024255883,0.0660678885140378,0.015054607720678,0.3468508864263453,0.5145098144553144,0.0183186704856483,1.0,0.9074826778769048,0.357206100985675,0.3628800506052668,0.9498110473785922,0.0657601954252405,0.5253160555503007,0.0399418113898816,0.0536485676304989,0.9972333135493624,0.026608287633871,0.0955251329229981,0.1022831560536855,0.1434785131110482,0.0079827477815825,0.2040105874096974,0.4130334295721151,0.1763784725356549,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,3,1.944248357,5287.99999542203
7478,0.9965237950430434,0.9361866419137468,0.017466695698648,0.2756503921092685,0.500459772417513,0.056168752374829,0.0660858247520576,0.0158771826908366,0.3490939622828894,0.5060110053045037,0.009205005846731,1.0,0.8116758669400547,0.3573584524066719,0.3473284170018609,0.9505048227225892,0.0179597872282629,0.4621530460629315,0.0158474165334674,0.0,0.9966185556496714,0.0611644371093467,0.0557626737043612,0.1576588283093075,0.1066798135441826,0.0232403356096689,0.2040106102418618,0.4131883009455277,0.1128773328526332,O=C(Oc1ccccc1)n1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21,1,3.193974028,240.00000026758116
7479,0.5732442910556725,0.4913623220961189,0.0103010748431283,0.3201313970680228,0.1572283478293697,0.0,0.005268811828622,0.006678571760182,0.352017521867157,0.1847505773490242,0.0197823962175663,1.0,0.4442833859943725,0.3624693758814318,0.0583940575259331,0.9756717557858804,0.0,0.7539690723944941,0.0093460965140712,0.0,0.4279831882196084,0.0,0.0055000528951301,,,0.0,0.0174246342797912,0.535776707965372,0.2588207073773828,CCCN,1,2.2034739290000003,370.00000041210313
7480,0.5884496693800554,0.7296082573183125,0.0244224945070171,0.3294018544015973,0.4321997618482333,0.0244962839219488,0.0112500815983521,0.0236488222515836,0.3473074436497191,0.4391481098722062,0.0205244918101572,1.0,0.5946710688228142,0.3570157057948434,0.1928493964167429,0.948919449738352,0.0059250464290919,0.5782698037506104,0.0221583664086492,0.0,0.8556595595211821,0.0063445084526332,0.0243178399501539,0.0958924087336256,0.0252452654658065,0.0069812980203296,0.0348385893788657,0.4879527887593139,0.1452358288343999,C/C(=C\c1ccccc1)CN/N=C(\C)C(=O)O,2,2.533,680.7966756864802
7481,0.5747444858634922,0.7438762319066489,0.0273639620736752,0.2980373318240703,0.4039128793239632,0.0227906934468565,0.0660272503218242,0.0110722843636215,0.3473418726673524,0.3969647831923661,0.0095658209163945,1.0,0.7433264142496754,0.3573878031141572,0.2869591029522373,0.9506047236578378,0.0058633814946676,0.3929781681737536,0.0248271403171638,0.0219728006738215,0.8558811586499188,0.0382667196897256,0.0308804680803766,0.1144383826790325,0.0543279092817142,0.0144840929373927,0.2040017839172753,0.4879673043392053,0.1680504378897917,NC(=O)Cc1nc2cc(Cl)ccc2o1,2,2.448438345,750.0000000691647
7482,0.5740459452579831,0.7274510466849118,0.0049367564678635,0.2684998442522702,0.4140949486354803,0.011719501361781,0.1358647135249329,0.0366482119778771,0.3491784203090976,0.2993395834256606,0.0095658209163945,1.0,0.592107431365075,0.3572499991017399,0.2021766476175354,0.84527057842193,0.0,0.4834120820571941,0.0160054596720604,0.085352973795941,0.8532395744475855,0.0115247779118753,0.0198347489323417,0.101664721492524,0.0072535438822354,0.0169158592662294,0.174512156611192,0.4882403596691933,0.091463449164703,S=C(Cc1ccccc1)N1CCOCC1,0,3.646060469,49.99999994884123
7483,0.4434255538017413,0.9410441023689587,0.0295334428630812,0.0322069491078546,0.4162746552128322,0.0447245990415352,0.1359166127986381,0.0183364193511609,0.3457905388355741,0.462049308228642,0.0073150520623366,1.0,0.6577614684797162,0.3559632995017539,0.2809663292807917,0.8461914602544677,0.0206091759296739,0.5653424345167737,0.0298054991828451,0.0235634225427433,0.8550255605875533,0.023642975032661,0.0298758662253386,0.1363538703092364,0.0575264994862477,0.0105804675147421,0.1745516900408865,0.4879445397493598,0.0,O=S(=O)(O)c1c(O)ccc2ccccc12,2,1.849648012,3170.0000020210887
7484,0.4415787754455176,0.7314929806759641,0.0135157069617371,0.3239647790022908,0.4359623303524699,0.0237243870493498,0.0112294526160843,0.011754967018168,0.3489255217018778,0.3575311184610186,0.0095658209163945,1.0,0.5006554970843233,0.3572055488937992,0.2553296238617731,0.949806123296794,0.0,0.5274557763904693,0.0122627107990158,0.048677497658882,0.8558207062336463,0.0103605389184842,0.0117772304819926,0.1849904223561023,0.0426752498792811,0.0139625960406593,0.0348148085824705,0.4879716200554629,0.0,O=C(CC(=O)c1ccccc1)c1ccccc1,2,1.911259291,2750.9999990850865
7485,0.5742609268645757,0.939091462594982,0.0719016607612977,0.2488942306750736,0.5523360124602968,0.0987570325603943,0.011618517773133,0.0745086501739948,0.3471673007048304,0.4302966375392448,0.0452273302842094,1.0,0.6336886891466541,0.3568335986983239,0.2158540572947967,0.947927514392266,0.0744116354329642,0.5369677059635655,0.0652358973437976,0.0761597813331232,0.8560087316670363,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0201101714389705,0.0348440616295752,0.4879710466838682,0.0729925394743049,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)C3CC12,2,2.741,806.8877811628926
7486,0.6057666540958084,0.7108561861365837,0.0110691027138304,0.3619251062019048,0.3554031574933864,0.0,0.0106763863558315,0.0193747825076058,0.3530569816419748,0.3179924749780297,9.134120781371808e-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=Nc1ccccc1,1,2.682398397,309.99999982284186
7487,0.579834647318678,0.935193763866846,0.011651061976682,0.1173956439437238,0.2946231170265868,0.0,0.1356642924831562,0.0178011292268265,0.3417722194303862,0.2851962540348649,0.0275291355380874,1.0,0.6367668935378826,0.36128701457422,0.1396631624899221,0.8490084750361496,0.0,0.5831758079715472,0.0196584113072681,0.0207670701090875,0.8585554243181704,0.0,0.0177750292212782,,,0.0,0.1745026036258733,0.4858984908640317,0.143353167749388,CSC(C)(C)CN=O,2,2.254152484,741.9999998763994
7488,0.4422716958491521,0.9352056406998908,0.0104119242265286,0.2657188341826971,0.4228615921750188,0.0235816948864559,0.0109698087713325,0.0117588753081838,0.3491171105395892,0.3900533390913039,0.0674293429467406,1.0,0.4803464095786558,0.3572400879727982,0.1582974839272956,0.9500139077734714,0.0055595223406923,0.4124766805937435,0.0094466694204486,0.0561790697707233,0.8566088360988026,0.0063445084526332,0.0122835515825833,0.0739847022242275,0.0036267719411177,0.0069812980203296,0.0348393157227833,0.4879543359826283,0.0,CCCC(=O)OC(C)(C)Cc1ccccc1,3,1.46797689,7499.99999388331
7489,0.4426056012575692,0.9379587980406208,0.0208238484530572,0.2269103534705705,0.4179810386304377,0.0471633897729119,0.2092159679210236,0.0352481706400794,0.34890771866893,0.4453178819681617,0.0370541652294952,1.0,0.6912628455443109,0.3601815159300209,0.26234210651639,0.9641390684544312,0.0172249343843868,0.4141913484611988,0.0188933388408972,0.1028147646633058,0.8568801382524225,0.0792529530226277,0.0366837859266827,0.090748093934562,0.0338713682756883,0.0421246837511473,0.5909052753813175,0.487863658093969,0.0,O=C1OC(CBr)CC12CC(CBr)OC2=O,3,1.658943254,7500.00000674327
7490,0.576365793947734,0.7107579390525951,0.0129020764464854,0.3306526673425565,0.2393144360165433,0.0128832962891735,0.0061546196784996,0.0111003665248645,0.352411575021067,0.2608577824045245,0.029998971518738,1.0,0.5734579813760039,0.3615484442302635,0.107887967298992,0.9715139643965776,0.0,0.621398472035031,0.0117059679244266,0.0,0.7288315913464939,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0347619007780748,0.4877002395293396,0.1894812671319534,CC/C(C)=N/O,2,1.972,929.2398727382251
7491,0.4407288597558363,0.7403035243533628,0.00730814149132,0.3275947867168929,0.3765024892077464,0.023439002723562,0.011008992099345,0.0069294591738843,0.341786072786046,0.4550948131297113,0.0095658209163945,1.0,0.5255214080838099,0.3572011657084719,0.22026293573083,0.9497603856279714,0.0,0.4198468537832132,0.0066306280418814,0.0,0.8541638110270344,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0126407582727362,0.034784334981706,0.4882033879704791,0.0,C=CCc1ccc2c(c1)OCO2,2,1.919984107,1950.000000132118
7492,0.4422546671683485,0.7069648613711399,0.0147667214315406,0.2977003772186468,0.4898935160001327,0.0244962839219488,0.0075883014145525,0.0112589689847476,0.3473314652141669,0.3933896275289641,0.199797510680603,1.0,0.4219174326533594,0.360873202194003,0.1005285666929684,0.9677818103843832,0.0059250464290919,0.5803103726781587,0.013397747885275,0.0280895348853616,0.8556543209065947,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.0348386057697898,0.4879528438892937,0.0,CCCCCCCCCCCCCCCCCCCCCC(=O)O,2,2.231204447,2000.000000692307
7493,0.5765321609289822,0.9412667560787088,0.0668738494427838,0.0315685207679244,0.5420320218098534,0.0798521058681622,0.1359128104986837,0.0707729653678643,0.3417294941606777,0.4489804050287341,0.0073150520623366,1.0,0.7503837763569753,0.3572413878042043,0.2275371450270719,0.8463974831201685,0.0266579396314162,0.3930074670438281,0.0636842010739749,0.0616637058756298,0.8561181716643987,0.0233630321466182,0.0891573677590623,0.1200026413002759,0.1073779895029078,0.0083775576243955,0.174549963986605,0.4879140995290856,0.2433966497866931,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(NC=O)cccc2C(=O)N(C)C)n1,2,2.06662599,3880.999999421336
7494,0.5815759048314193,0.9378636384372976,0.0280409350937271,0.0212426646771489,0.4342462817987473,0.0457574845886798,0.1429066087990376,0.0189054630195154,0.3473004959538389,0.469114665051865,0.0103079165089854,0.8720421812403933,0.7756424154314542,0.3574391950563292,0.2310070791058948,0.8269887248394004,0.0115556003608853,0.4479340011487915,0.0404913704854438,0.1358335291127908,0.9952013299837068,0.0094099417609976,0.0506257406132093,0.0701061777941832,0.0048356959214902,0.0060459814369954,0.1748346626627484,0.4852853666345111,0.0741432863146516,CCOP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,0,4.988007897,2.85000000111242
7495,0.5736077015432774,0.9363661646304492,0.0299412102377323,0.2688351092961227,0.503125398886869,0.0480779788084048,0.0660275077482511,0.0295084634206814,0.3472255105148301,0.4415147361453203,0.038263808228407,1.0,0.6233555808174476,0.3572392209798798,0.2247289555608467,0.9499752325518136,0.0114845687697843,0.3957850503274713,0.0271654603904383,0.0749432689585523,0.8558777461869277,0.021916218546247,0.0362418048799466,0.2017919430815413,0.0402548676144759,0.012091962873991,0.2040017882093678,0.4879084432579101,0.0502119628635158,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,2,2.52427131,1082.0000000225348
7496,0.5755702181101114,0.939074466661738,0.0325620063738395,0.1172284268835262,0.4458118802845714,0.0371303743192227,0.1356452207231397,0.0395300057025101,0.3490930504751487,0.4472640471227295,0.0669112455575927,1.0,0.6481884650253126,0.3601258722710171,0.164956565057377,0.8493726457984695,0.0113612389009357,0.5781320319229217,0.0386307717174619,0.0229672035916127,0.855666121372268,0.0181218493140371,0.0373117421997097,0.0521044885313981,0.0387730376799495,0.0027206916466479,0.1745016967644141,0.4880063642078761,0.1376707054329875,CCCCSC(C)C1(CC)C(O)=NC(=O)N=C1O,2,2.670236286,582.0000002252858
7497,0.5732479500908723,0.7620657191988461,0.0238167818048654,0.2949010754340326,0.404153370285239,0.0237243870493498,0.0660275927226509,0.011754967018168,0.3488949841541136,0.4036076435372108,9.134120781371808e-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,2,2.183721911,1360.0000004784577
7498,0.5742764419366113,0.7522061744309488,0.0062194421900671,0.1188463438403281,0.5224908264900021,0.011719501361781,0.1356458414649398,0.0376502145419333,0.3529468155714206,0.3548672616630941,0.0907920253030915,1.0,0.5416322447870676,0.3574138967309305,0.1845689437897468,0.8492501168371483,0.0,0.3808464075840447,0.0147303388947755,0.1244352897764552,0.853718257995477,0.0479279837951044,0.0283195408231539,0.2972575242948344,0.0897694114934914,0.0327824671368452,0.1745017024904864,0.4882401902235647,0.1026662912328569,CC(C)Oc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,2,2.038646272,3500.0000015395067
7499,0.4399138670214171,0.7300099051570195,0.00365407074566,0.2270816020718959,0.4892880056049783,0.011719501361781,0.2091794634430495,0.0121294814454369,0.3524354145228894,0.3069319543262632,0.1227920300130441,1.0,0.4628053248318027,0.3570304210096685,0.1498313110167474,0.9489795546140706,0.0,0.5004682139895147,0.0033153140209407,0.0522213511292172,0.853359212283737,0.0188198835219952,0.0125157071173353,0.211621018863114,0.0349164124699611,0.0217539019827372,0.5908965434957535,0.4882403456268666,0.0,CCCCCCCCOC(CBr)c1ccc(C2CCCC2)cc1,1,3.183438403,249.99999980535006
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7504,0.4394238708993525,0.7282945178180462,0.008008867950672,0.284333227265598,0.3717393363096742,0.0126340903972739,0.0109534906956374,0.0052246875684245,0.352667360042751,0.2991792903837196,0.0477382879369879,1.0,0.4530366483505027,0.3572440543730045,0.1525320036737609,0.9500266161206308,0.0,0.6097436831946328,0.0072663924857671,0.0,0.7113062553132956,0.0051802694592421,0.0058617788194964,0.0950079472049856,0.0145070877644708,0.0069812980203296,0.0347353383162578,0.4883122644725469,0.0,CCCCC(O)c1ccccc1,3,1.480540329,5431.999996426655
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7506,0.574046278583008,0.7351998128039638,0.0603495714483659,0.2828156049902447,0.4419055516503275,0.0979851356877953,0.0062593675319773,0.0691409943281278,0.3468281038472953,0.4238424719510343,0.0279555612722805,1.0,0.6655409419607988,0.3615812883278424,0.1911886184003335,0.971055798976076,0.0490629067533487,0.5742174222360616,0.0547547637434672,0.0280895348853616,0.8561867523836454,0.0,0.0524489251442395,0.1040821547024796,0.0418783551298739,0.0,0.0348925274121314,0.4878636936440108,0.0759447173067554,O=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,2,2.119259189,2000.0000017289788
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7521,0.5737015365963163,0.7596027766422457,0.0151744888061917,0.2878721258318522,0.4246351381091877,0.0235816948864559,0.0660273477919715,0.0133465268276579,0.3489956171413605,0.4638259805848842,0.0394734512273189,1.0,0.6208187732751905,0.3569921904067134,0.1912482265457577,0.9486361239196354,0.006048062309157,0.4642443501298013,0.0137677125051633,0.0308318529378149,0.8566170990677817,0.0160413042753415,0.0244205887774531,0.0686968292754977,0.1022709992106836,0.0045344860777466,0.204001784634261,0.4879539718288463,0.0722366789152489,CNC(=O)Oc1c(C(C)C)ccc(C)c1Cl,1,2.985368984,249.99999972444095
7522,0.5752075125158684,0.9423325812435384,0.0394307092381084,0.0312164913179988,0.4849504525105516,0.0453228064925242,0.1359387122852773,0.0362202861747339,0.3468079731484916,0.4400654611199003,0.0073150520623366,1.0,0.7740593237004789,0.3570618295218896,0.2875929126169224,0.8451079863746914,0.015812355888072,0.5302915368139709,0.0489287189526049,0.1058167548077451,0.8557267971817468,0.0299678464790418,0.0579171900354871,0.1228414998959346,0.0962106536458378,0.0234314636173201,0.1745520840261187,0.4879309072984372,0.1745259407885692,CN1C(C(=O)Nc2nccs2)=C(O)c2ccccc2S1(=O)=O,1,3.3945830000000004,136.00000000861473
7523,0.4399659062319685,0.727821304946911,0.0049605099071636,0.2694325138333059,0.4617515191488882,0.011719501361781,0.0076227879585826,0.0124033920325368,0.3524240717304349,0.2958337028608618,0.1719231679274001,1.0,0.4006410712667655,0.3607142283918316,0.0981454740524016,0.9670069333521986,0.0,0.5097214754217927,0.0045006375603886,0.0,0.8535078464759368,0.0259013472962105,0.0066019932017457,0.1070741597493202,0.0140064392381388,0.041887788121978,0.0347536749705692,0.4882433784200565,0.0,CCCCCCCCCCC1OC1CCCCC(C)C,3,1.450993472,10001.000009072812
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7558,0.3469173649948913,0.934969698303022,0.0,0.1152615178938279,0.2419520091259402,0.0,0.1357683714405673,0.003221154384254,0.3522354774096073,0.3382458046269909,0.0047019124226046,1.0,0.4877382663668489,0.3673914705454661,0.6580581792205731,0.8504128167524346,0.0031014011011246,0.7434149446542426,0.0090874804691007,0.0480149391908472,0.5703729358865464,0.0,0.0279573361581802,,,0.0,0.2040441086723424,0.8010015527597378,0.0,ClSC(Cl)(Cl)Cl,1,3.351225691,82.79999993000969
7559,0.5761560693829113,0.7374393255829182,0.0328272531126902,0.2893856506411758,0.3617688768985178,0.0237243870493498,0.0052170621059455,0.0305450962994141,0.3488773427986184,0.4285563656123245,0.0090066018551187,1.0,0.7532234171548576,0.3623387349203441,0.2790845305182951,0.9752735547539644,0.0178468230316647,0.5540983672307473,0.0297839478457642,0.0,0.8558318641341924,0.0413273724860053,0.038567646460914,0.0196170533554805,0.0512502846513989,0.0139484240750365,0.0348149080120741,0.4879705462063179,0.4586673494006839,O=C1N=C2NC=NC(=O)C2N1,2,1.936900492,1759.0000007931396
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7563,0.5740443687181995,0.7395014041983242,0.0129456244185355,0.2832234622471022,0.4453438190379788,0.0243535917590549,0.010976319435066,0.0428751284908519,0.3545152339589354,0.3388841241687571,0.0287893285198262,1.0,0.5324531021928368,0.3572169724179641,0.1655854402364043,0.949862227234504,0.0060587090966886,0.3832592274004965,0.0117454787090749,0.0858951583658691,0.8536011613660414,0.0188507852378826,0.0198963649272443,0.1173824156692926,0.0190096627068851,0.0175174246561976,0.034757236963779,0.4882128412210281,0.0762841104404554,Cc1ccccc1OCC(O)CN1CC=CCC1,1,2.8618119280000003,339.9999997458099
7564,0.5740565903737191,0.9380595662428368,0.0381242700766048,0.031267349629971,0.5573026976752493,0.0702819774692243,0.1357457955860648,0.052359155299072,0.3488218360162501,0.5314990094376277,0.0848941111787206,0.7939995213533728,0.6588767998712992,0.3569447637147921,0.1949344972433711,0.8696071449891379,0.0198714678687377,0.4607952253903347,0.038113539627521,0.1087106123700637,0.8566714342747223,0.076109360766799,0.0617150275735435,0.3471642546523775,0.126298244746842,0.0736170322192875,0.2040105902674857,0.4878817649381562,0.0409788475173611,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O,3,1.983935183,5399.999994889313
7565,0.995656616763866,0.9367942876613976,0.0387141471525564,0.2473768776408994,0.5310884094506585,0.0470781377798542,0.011707276929499,0.0418941790322874,0.3472652950476703,0.4606399209601071,0.0565618769293382,1.0,0.661617863954944,0.356543013733036,0.2125858401460433,0.946611643330442,0.0170876751577291,0.3875453528610151,0.0351250875523068,0.1344939781221878,0.9951937247433232,0.1105016472855827,0.0511540494485205,0.2511379705614658,0.2206762333814638,0.1029092064473172,0.060828793535176,0.4132594482485776,0.1407516262808636,CC1COc2c(N3CC(N)C4(CCC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23,2,2.0441039030000003,3500.000003220118
7566,0.5969369641267128,0.7522505994684525,0.0369088857657514,0.3142522734260096,0.437348336371017,0.0472701775725571,0.0109051205445719,0.0165249127684712,0.3473407509715507,0.5248345814612919,0.0192231771562905,1.0,0.6758761485561215,0.3572734447024951,0.2213328986153797,0.9501843872334228,0.0058633814946676,0.5557885131191418,0.0334871859341606,0.024338748829441,0.8572842159488954,0.0294445265671178,0.0380324439852366,0.1079794987652641,0.0326348087563877,0.0162275290726652,0.034873545131998,0.4868653789280162,0.2194428702056539,NC(=O)Cc1c(O)on[n+]1Cc1ccccc1,2,1.721291778,4450.0000001003245
7567,0.4422132559198135,0.9390067054353852,0.0140659949721886,0.0296157363651077,0.3731523648714655,0.0336788742236962,0.1357858695759606,0.014436951364793,0.3513725780253001,0.4460149179398051,9.134120781371808e-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)c1ccccc1,1,2.616643528,449.99999960356337
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7599,0.5740564082509751,0.9378594644507814,0.0153486806943922,0.0157233170637981,0.4713615841224958,0.0342466541008474,0.1437063242019728,0.032331511142969,0.34908189635461,0.3791137939790747,0.0294397524574623,0.8891737797445982,0.7531193196776101,0.3574482916954943,0.220139862290658,0.8235001632258484,0.0056513233957859,0.5117453382190811,0.0380632531743323,0.1354925943768574,0.8556768793874079,0.0115556796277628,0.0509410409931933,0.1120088015937799,0.0299713482818298,0.0060459814369954,0.2040017930663618,0.4880009420955848,0.0651706017285197,COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C,1,2.891740568,471.9999998660931
7600,0.6089620298891776,0.7641277426294365,0.0465211108691779,0.3129918814326238,0.5408253829986439,0.0,0.0119500921694285,0.0407063917541088,0.349085675344649,0.434285785918925,0.0292568759261472,1.0,0.6233371721231538,0.3565302476542779,0.2569590840542899,0.9465552681451174,0.0,0.4986342694795115,0.0422082936728865,0.0767670325442437,0.8556896199613807,0.0586886574306397,0.0604383685361444,0.3238808884817622,0.135836931736086,0.0231976174669111,0.0348054590898676,0.4880195831149313,0.3418702468861535,CCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.123230777,299.9999997917385
7601,0.4422541033290161,0.7069631744449961,0.0147667214315406,0.3006174629902794,0.4571758178609632,0.0244962839219488,0.0089503886190108,0.0112589689847476,0.3473330410864977,0.3933472386434982,0.1429506324291177,1.0,0.4382598425094776,0.3591371986324101,0.1107966240706933,0.9592939941607144,0.0059250464290919,0.5803163084265914,0.013397747885275,0.0280895348853616,0.8556541720338752,0.0,0.0112374275954221,0.0303714376059328,,0.0,0.0348385873254388,0.4879529012811795,0.0,CCCCCCCC/C=C\CCCCCCCC(=O)O,2,1.751999251,4999.9999955537805
7602,0.4405566000703038,0.9378568085038662,0.0164373799956452,0.0157233552363759,0.3815725530250108,0.0336484466498584,0.1437065771414855,0.0364856790537057,0.3513572414759942,0.3762699938997125,0.0103079165089854,0.9024690535492802,0.7095430603983429,0.363778524886336,0.1841077523159432,0.8234999513244489,0.0167443155356305,0.2609015230418627,0.0390510227905389,0.0873746114050403,0.9948838340213482,0.0,0.0444123421674324,,,0.0,0.1749165913351401,0.4882161735159829,0.0,CC[S+]([O-])CCSP(=S)(OC)OC,1,3.418894312,99.99999989439112
7603,0.4426028863136426,0.7500944744224085,0.0208238484530572,0.3009038422262596,0.5223005790050963,0.0471633897729119,0.0111718997669858,0.0254887345313112,0.3488873103858653,0.436678798490022,0.1342182483131277,1.0,0.4810200257651224,0.357062834172361,0.1425342559654808,0.949091483167954,0.0118500928581839,0.4137637082065341,0.0188933388408972,0.0,0.8568416861434451,0.0084593446035109,0.0251286774836219,0.190210890020887,0.0575264994862477,0.0060459814369954,0.0348578529454447,0.4878635238563668,0.0,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,3,1.591648783,10000.999992840596
7604,0.4394226079712175,0.9397202216365952,0.008008867950672,0.2396308695602026,0.4779355387684227,0.0126340903972739,0.0109641454111937,0.0119034857091006,0.3524414308619992,0.2793543895429026,0.0978045206639859,1.0,0.4201310802527211,0.3574255639191884,0.1342260167398729,0.950922168472197,0.0,0.5902313357145241,0.0072663924857671,0.0289035036829259,0.711017321465991,0.0438981466768487,0.0057324374153349,0.2020527111243237,0.0562755487149115,0.0275809340492157,0.0347353317359817,0.4883121877862483,0.0,CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1,2,1.916040138,3499.999997369082
7605,0.5769656407788715,0.9349711859152574,0.0094182386824758,0.020733109011107,0.3139881084007939,0.0,0.6409998482890062,0.0061311122012259,0.3252495497783441,0.4015368923325619,0.0279588886434693,1.0,0.7881643959197246,0.3618087795977718,0.3438103553192054,0.490570251175202,0.0059586816922515,0.5004044253526116,0.0085451051525655,0.0280895348853616,0.7230244939594581,0.0,0.0293045465358447,,,0.0,0.204057559151327,0.5348788392954817,0.1182728595559605,N#CCCC[Si](Cl)(Cl)Cl,2,1.854732947,2829.9999999779566
7606,0.5741671204876628,0.7554840762758978,0.0115837605653318,0.2800087526475325,0.4503362188033312,0.0,0.0115792077546572,0.0187562033816465,0.3545144272465101,0.3173790466922892,0.0184810815636996,1.0,0.4877382663668489,0.3568528310041339,0.2001225295658383,0.9481592976858644,0.0,0.5405026494555328,0.0105098687164382,0.1080337737127849,0.7118204145473335,0.0328221955932024,0.0130342393210312,0.2297412400402649,0.0823457121221682,0.0192420671606657,0.0175126187664464,0.5355518477872535,0.1363029736266469,CN1Cc2c(N)cccc2C(c2ccccc2)C1,1,2.9506747410000003,266.9999997079028
7607,0.4422885231768878,0.7107981977156865,0.0184207921772006,0.3358901779484175,0.3554031574933864,0.0362157852837298,0.0106759604826558,0.0179377671254238,0.3473646441901028,0.4581391769660455,9.134120781371808e-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)COc1ccccc1,2,2.006177843,1500.0000008476215
7608,0.5770045582205843,0.9379801958661964,0.032031512896138,0.2565614965176346,0.5492772794871595,0.0472699035019176,0.0111623026334922,0.0190579017313425,0.3253544461409096,0.4101325110120864,0.0601811500159323,1.0,0.5640470209513523,0.3572319479398627,0.1991459319608061,0.9499383809588589,0.0119837555257806,0.4115049784521023,0.029061978053555,0.0774155181470235,0.8566024310918516,0.1300514285169265,0.038439964629744,0.240623725164708,0.0925665601997814,0.1457604048811895,0.0348446600001348,0.4877171252487713,0.0729983548029702,CC(C)(C)CON=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,1,3.482689725,142.9999999345001
7609,0.5749185064735023,0.7543110117180793,0.082939092222728,0.1187157694637703,0.5953859123889437,0.0719450580206485,0.1356643494931544,0.0767528799585996,0.3468394659597563,0.4107492657599734,0.0736503026313575,1.0,0.6606774574445204,0.3566594079134209,0.2033685467507598,0.8490495940734534,0.0597399640950152,0.5524609241322016,0.0843375657764766,0.1028968682959475,0.8563551670007554,0.0403563246952364,0.0793597254567524,0.3966900167502094,0.2238228723189876,0.0276498401809351,0.1745026185613712,0.4878898113668227,0.1725994098824121,CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,2,2.231695272,3499.9999976201293
7610,0.4422691575763027,0.7078947279509735,0.0104119242265286,0.2859512712426918,0.3332596165212107,0.0235816948864559,0.0065844744015033,0.0127756549743119,0.3491044567910808,0.3895445485632564,0.0496900265284907,1.0,0.4827784193909291,0.361305858918202,0.1098317937321032,0.9698598434966588,0.0,0.4105342309723143,0.0094466694204486,0.0280895348853616,0.8565173409460883,0.0,0.0122341988711383,0.0373124423275891,0.0048356959214902,0.0,0.0348392583172639,0.487954396004176,0.0,CCCC(=O)OCC(C)C,3,1.283946159,7500.000007906403
7611,0.5751448370215002,0.7464728448013492,0.0206061085928066,0.2288395176616413,0.3769982769673479,0.0109284999221816,0.2091795069640557,0.0051008047451051,0.354346969453357,0.4080073519871196,9.134120781371808e-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)cc2o1,1,3.247410317,139.99999993526745
7612,0.5737014190509029,0.7205514542005526,0.0151744888061917,0.3248043859504569,0.4125006631091616,0.0235816948864559,0.0111933387925892,0.0133465268276579,0.3490130205887795,0.4635959236059238,0.0394734512273189,1.0,0.5540019670585651,0.3570366365982849,0.1662687204837686,0.9489891917104012,0.006048062309157,0.461908824098696,0.0137677125051633,0.0308318529378149,0.8566156207743033,0.0126890169052664,0.0185573820621168,0.1236983827691108,0.0345428495674741,0.0052359735152472,0.0348394269530486,0.4879539836277168,0.0770735787191142,CCc1cc(CC)cc(OC(=O)NC)c1,2,2.112422751,1599.999998622265
7613,0.4422692217457207,0.7078508983779783,0.0104119242265286,0.1180129740644044,0.3323938275555202,0.0235816948864559,0.1356450388836987,0.0244066022740205,0.3417160709950075,0.4122324717439723,0.0103079165089854,1.0,0.592255060923302,0.3596653649649068,0.1639363152919785,0.8493927644088627,0.0,0.4150970000913073,0.0185341498895493,0.0517484490841135,0.856519238303174,0.0,0.0186093704206195,0.0220629595605014,,0.0,0.1745016924199904,0.4879544006923243,0.0,C=CC(=O)OCCSCC,2,1.806825507,2500.00000016956
7614,0.5911664614180021,0.9398490062633033,0.0482709475642827,0.0316687379271292,0.4073649299574478,0.0326887160952503,0.13592066188472,0.0447236724905093,0.3417899735567926,0.410175878016658,9.134120781371808e-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,0,3.810714613,39.99999999971569
7615,0.4423346829372987,0.9379378014215936,0.0171697777073972,0.256538550620155,0.4984292494781692,0.0354438884111308,0.0106689763960408,0.0181134609416756,0.3417392484500625,0.399447843251267,0.079130109433094,1.0,0.485779791734247,0.3579694319464158,0.1698533155867069,0.9535355897071564,0.0060587090966886,0.4178614589660809,0.0155780248199565,0.0243809785274503,0.8566082791639252,0.1660461314261944,0.01851439985589,0.1487163869081743,0.1357217662735702,0.1806471968023237,0.0348439485663267,0.4879130940848641,0.0,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,2,2.593227892,838.000000143554
7616,0.4431152426088391,0.7078127092388229,0.0140659949721886,0.3424832554086041,0.2677615743295912,0.0353011962482369,0.0039042908595068,0.0201509285639476,0.3490301966068271,0.5405976915951008,0.0103079165089854,1.0,0.5675981276590575,0.3637457010675066,0.1339315818715771,0.981693085910486,0.0061097272435814,0.4325546133758347,0.0127619834413893,0.0,0.857372143128587,0.0,0.0180395840481365,0.0064543735329626,,0.0,0.034872871868864,0.4878931346424295,0.0,CCOC(=O)OC,3,1.22152209,6250.999994127506
7617,0.9965231147874858,0.9361518284815192,0.0193630119361032,0.2758469564458615,0.4278298645993056,0.045221147885647,0.0660690012831131,0.0153011462240094,0.3530514513518755,0.5012044354833449,0.009205005846731,1.0,0.8860328491400197,0.3573445560293674,0.3718369147927363,0.9503853546376284,0.0176186075316567,0.5766358377148711,0.0175679316104236,0.0,0.9966166922426284,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040105761394102,0.4131885450295536,0.1602667219631466,Oc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl,1,3.66958136,57.99999993725887
7618,0.5741755878508925,0.9423101149519156,0.025099467527069,0.0312176514717749,0.4132159540485984,0.0208265225705754,0.1359127536797634,0.0271728512532467,0.3467713215629827,0.4184267620313414,0.0073150520623366,1.0,0.8242120705545538,0.3574385730197445,0.2575689816652114,0.8463986149017474,0.0099489743934044,0.5356095933954744,0.0257825829277491,0.0616637058756298,0.8550240767827256,0.017094017094017,0.0427308992589718,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040105791199771,0.4879908024297363,0.1553066571992523,CN(C)S(=O)(=O)c1cc(Cl)c(N)cc1Cl,2,1.818594587,4087.000001380784
7619,0.4398966640541146,0.9374159420053796,0.00365407074566,0.0172424298713437,0.2419520091259402,0.0111922302880862,0.1430706275647115,0.0072497633910528,0.349328853170587,0.3785479165879482,9.134120781371808e-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,1,2.884995472,214.99999987679166
7620,0.5757136963222733,0.7399997162210146,0.0213503830242087,0.3364724895915902,0.4343989169968746,0.0235816948864559,0.0109723201136371,0.0389560752001752,0.3490020336854031,0.4636624011697614,0.0103079165089854,1.0,0.6156119550299857,0.3571933258182061,0.176056462230896,0.9497989571178356,0.006048062309157,0.4619422668810008,0.0193710601461898,0.0924955588134447,0.8566163879254787,0.0144410045370474,0.031820213916537,0.092793783875152,0.0349164124699611,0.0052359735152472,0.034839447738004,0.4879538023102525,0.2149842355332011,CNC(=O)Oc1ccc(N=CN(C)C)c(C)c1,0,4.5142654360000005,7.199999998535023
7621,0.4440373005708504,0.9398540134166458,0.0251786456580692,0.0333531982700294,0.4504819337124515,0.0424399056824544,0.1358613074903482,0.0193447155076611,0.345675119391501,0.5125077597137314,0.1162859326748267,1.0,0.5297386394834415,0.3604440679532267,0.1144755252684453,0.8475001335227973,0.0163806072557236,0.5832016425761696,0.0258544207180186,0.0,0.8554735660842806,0.0,0.0303309400407118,0.1005275477776268,0.0140064392381388,0.0,0.1745527680202565,0.487940368516061,0.0,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O,2,2.37211187,1250.0000001924002
7622,0.4423055280312791,0.7078168313276231,0.0104119242265286,0.2990601333007273,0.4054766471647938,0.0235816948864559,0.0071338730969274,0.013284044807376,0.3490247339994431,0.3896180796333008,0.1050527135947942,1.0,0.449964583414397,0.3609894312832161,0.1043211714441138,0.9683386209751628,0.0,0.4054704720092941,0.0094466694204486,0.0280895348853616,0.8565146203429549,0.0,0.0118539622038805,0.0285041298671685,,0.0,0.034840617425951,0.4879504615755305,0.0,CCCCCCCCCCCC(=O)OC,3,1.331078034,10001.00001071524
7623,0.4413917919592425,0.7116536193706394,0.0067578534808685,0.3039141728708484,0.2985561108916494,0.0118621935246749,0.0095252269856109,0.0064171610508044,0.3418443952148315,0.3392417793416846,0.0379892600421372,1.0,0.4803464095786558,0.3585374508202959,0.1582974839272957,0.9562975825578812,0.0,0.5388385558924018,0.0061313553995079,0.0,0.8546115771055153,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0157079205457417,0.0348049460655257,0.4880212774957567,0.0,O=CC1=CCCCC1,2,2.021,1049.5621424418944
7624,0.588236167105199,0.7535501522775716,0.0320988143074882,0.2806714160600662,0.5083400590184676,0.0489925678438977,0.0109298406967981,0.0223297589565691,0.3489249381339627,0.4024253029759791,0.038731355634728,1.0,0.6060363485338055,0.3574350646490141,0.2175171839034843,0.9509684006449254,0.0058740282821991,0.5292513666116603,0.0291230401752841,0.0530777646239325,0.8558388978945319,0.0682641697087463,0.0388145380913523,0.2741792878874634,0.1002854435810855,0.0279481873144141,0.0348197851594418,0.4879708987326774,0.1138244744008811,CCCCC1C(=O)N(c2cccc(O)c2)N(c2cccc(O)c2)C1=O,2,2.531962758,1000.0000000823815
7625,0.5956347957518429,0.7323083093220923,0.0242562204319167,0.3508336535236615,0.4258899680866637,0.0126340903972739,0.0109731905202787,0.0214949924383802,0.354494681007814,0.3819434943410287,0.0205244918101572,1.0,0.6046974941728638,0.3572084936125122,0.2159984851014446,0.9499003063695668,0.0,0.5667637761559516,0.0220075070490831,0.0249095518360074,0.7189649314712931,0.0286992689540778,0.0258734834193571,0.1176128941667526,0.0447012572688559,0.0165831748746287,0.0347355116675312,0.4883116931819208,0.2349422892053054,Cc1ccc(/N=C(\O)c2cc(C)[nH]n2)cc1,2,1.788887221,3500.000003032046
7626,0.5775897871818902,0.7203157651604543,0.0321423622795383,0.1191896578376771,0.4632919875377069,0.023439002723562,0.1356642117499724,0.0624650917981796,0.3524254231374804,0.3693283098980406,0.0266490702941339,1.0,0.6584574965171275,0.3626910961033477,0.1523090195419718,0.8490501378199594,0.0,0.4877538749979409,0.0382500314290332,0.1772777206073336,0.8533854725405916,0.0126890169052664,0.0526777587243373,0.0563325634950746,0.0217606316467063,0.0024334605870882,0.1745026095698215,0.4881716844933754,0.3202629508016902,COCCCNc1nc(NCCCOC)nc(SC)n1,2,2.00016717,3013.0000033073206
7627,0.575209473293522,0.9423579787441544,0.041833765513965,0.0312141088334442,0.5271016583994272,0.0562704109817062,0.1359439077974532,0.0370924554399453,0.3467284216216271,0.4474353271126334,0.0379647779658519,1.0,0.7207627694690082,0.3585265605087894,0.2444041700371355,0.8449049413865354,0.027112243843367,0.4495208698410266,0.0511089958872864,0.0579415382563476,0.8567564613035014,0.0464388987442865,0.0648482563364029,0.1202638927993873,0.1192486314362752,0.0511727047306676,0.1745521093191278,0.4878741113414333,0.1381509378673472,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2sccc2S1(=O)=O,0,4.147676324,30.000000016654525
7628,0.4392152270167666,0.7042267289127924,0.0091292385043251,0.0572612436443192,0.2393144360165433,0.0112639860736859,0.1356887812011842,0.016295829456371,0.3524658694710766,0.3366167436365491,0.0205244918101572,1.0,0.5548282942990007,0.3637705916151607,0.1184048337169617,0.8488037342982043,0.0110929921398446,0.2608217896893184,0.0082828972180815,0.0,0.99488338979296,0.0,0.0122161308285691,,,0.0,0.1745082470714898,0.4883559480453259,0.0,CC[S+]([O-])CC,3,1.274035173,5649.999999759958
7629,0.4421853234252677,0.9378683799443208,0.0140659949721886,0.0244229882044396,0.4560583644852428,0.0336788742236962,0.139144105743579,0.0134201716986649,0.3514881130981099,0.4634936170670884,0.0636943829075009,0.8567350684185582,0.6827928120332428,0.3574705858365968,0.2125436757099982,0.8419140330560507,0.0067472271147498,0.540947735591774,0.0253731075232125,0.07449298885749,0.8546261729778192,0.0188507852378826,0.0389876112844758,0.1078775849741961,0.009937452469845,0.0282603357094624,0.2040017898262321,0.4881231304301787,0.0,COP(=O)(OC1CCCCC1)Sc1ccc(Cl)cc1,1,3.302084593,159.99999987013229
7630,0.5815796550311425,0.7400922386137561,0.0273797976998752,0.296864584388561,0.3572010455893621,0.012180793724421,0.0660271832757544,0.0050394769050991,0.347340204126931,0.4298200492872948,9.134120781371808e-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,3,1.36685666,7415.0000061331575
7631,0.5761069075677916,0.9389955378176494,0.0251786456580692,0.0205490859164199,0.509670314312501,0.0462153613545281,0.1429097619899765,0.0527063764447742,0.3490596738301834,0.492424804168002,0.0870287263015384,0.87672676389207,0.7090278864655342,0.3607896971568061,0.1683716997097276,0.8270220617151541,0.0126412114032163,0.5347471333141884,0.0560693953054003,0.0572634389105794,0.8568848596300485,0.0051802694592421,0.0725956590677239,0.0567487159051117,0.009937452469845,0.0222143542724669,0.174835357724601,0.487663501334125,0.1517279005448732,CCOP(=S)(OCC)N(SN(C)C(=O)ON=C(C)SC)C1CCCCC1,1,3.6469886,100.00000009187522
7632,0.4413982246300088,0.7274275033287786,0.0067578534808685,0.2779411074348646,0.4115547311312507,0.0118621935246749,0.0109754077497301,0.0059087712177403,0.3491438189299159,0.2998764255140536,0.0584224106444807,1.0,0.4429398271853096,0.3572409652107087,0.1545179776172712,0.950018663628822,0.0,0.5207000902976141,0.0061313553995079,0.0539789362881981,0.8556387416151331,0.0063445084526332,0.0058182510399895,0.1390376419276565,0.0239506741958061,0.0069812980203296,0.0348050466543883,0.4880211689008719,0.0,CCCC(=O)C(CC)Cc1ccccc1,2,1.666843324,4400.000002594876
7633,0.4423097006027985,0.9363665334330816,0.0140659949721886,0.2493116035605783,0.4337739292324106,0.0353011962482369,0.0662864100258524,0.0173442634376701,0.3490959709076621,0.4941672641087273,0.0359256642937233,1.0,0.634839410360386,0.3574631235406252,0.2264310147502743,0.9510661767826392,0.0104109521060322,0.4165342996894464,0.0127619834413893,0.0,0.8565609633018472,0.0063445084526332,0.0304686448246401,0.0638102042797562,0.0048356959214902,0.0069812980203296,0.2040149862925412,0.4879380253023624,0.0,CCCCOC(=O)C(Cl)(Cl)Oc1ccccc1,2,2.266618923,1499.999999456639
7634,0.3463587613139203,0.7757282650990157,0.0,0.2854699088176834,0.5330353368072642,0.0,0.0664506819640488,6.257541731269304e-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,3,1.7847200319999998,10000.999996270803
7635,0.588314558569498,0.7571030696682725,0.0222569726241612,0.2808540505070129,0.4867326658655643,0.0237243870493498,0.0109831512074568,0.0422954117503137,0.3489249381690154,0.404291896760258,0.0394734512273189,1.0,0.6127182829892746,0.3571872679515626,0.194442472758609,0.9498343380945432,0.0058740282821991,0.4928830399362556,0.0201936028447764,0.0616637058756298,0.8558385189893603,0.070519269424905,0.0407302915508984,0.1490298622226044,0.1167411261623289,0.0235256585427586,0.0348149755481546,0.4879708987253138,0.246295785456994,CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O,2,2.222372482,1800.0000015304909
7636,0.4407631489136632,0.7119187215652244,0.0153170094419921,0.2832269513608456,0.4027151209176927,0.0360730931208359,0.010938488689183,0.0311111860808964,0.3527262720748886,0.3331760970056061,0.0278542337071842,1.0,0.5357348881478681,0.357250195792492,0.1834415996734432,0.950063297449994,0.0,0.5185836687597647,0.0138970205276485,0.0280895348853616,0.854054314399926,0.0230804575396381,0.0192360285351034,0.1154131957538122,0.017271424783737,0.0190732608943206,0.0347876505719293,0.4881663426902968,0.0,OCC1COC(Cc2ccccc2)O1,2,2.0527878630000003,1720.0000010247345
7637,0.5740454517085787,0.9379344154392852,0.0012826857222035,0.2577989919095461,0.4507158461124867,0.0,0.0110369622335994,0.0182478135485825,0.6192132745129497,0.292217260797123,0.0840603439311749,1.0,0.4326938341173671,0.3571999553494257,0.1498904259658851,0.9498291960466946,0.0,0.5410733007207416,0.001163772202367,0.0242314524902392,0.7128140452431517,0.0179449798006093,0.0074448411859164,0.0759714242132235,,0.0434266579777567,0.0175026945826792,0.5355849466829459,0.0778529507419125,c1ccc(C2(N3CCCCC3)CCCCC2)cc1,1,3.2559761000000003,134.99999986605297
7638,0.576985110273488,0.9364067032646703,0.0248856865733684,0.2662675951535148,0.4857417177551362,0.0118621935246749,0.0117334625020298,0.0105255839290599,0.325356654969867,0.4054965258137286,0.0205244918101572,1.0,0.581879454895872,0.3566233718285692,0.263650587348202,0.9470200938343954,0.0053748415262029,0.4841136646703781,0.0225786174817262,0.1260153332096922,0.8558438695544717,0.0399308083221757,0.0250207544852407,0.2299554034125526,0.0905094303018445,0.0145706438452122,0.0348149990296732,0.4879706430320899,0.1130659298256196,CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2C1=O,1,3.462879947,100.00000000350457
7639,0.5765162947073936,0.7619591238905703,0.025127179872919,0.3195638628377277,0.4377642345096383,0.0118621935246749,0.0093382046354716,0.0221368770507047,0.3489018477201357,0.4464556847081677,0.0197823962175663,1.0,0.6407236650330715,0.358632974201547,0.2184845424240015,0.957184437093202,0.0,0.4747382100786515,0.0227977227420484,0.0828510900923551,0.8558585601465211,0.0240207541251622,0.0326140669433406,0.1163896431911251,0.0456588129002588,0.0085492743026778,0.0348151199334476,0.4879704980359409,0.2300397400641027,CCCNC(=O)c1cnc2ccccn2c1=O,1,2.966151123,249.99999987823875
7640,0.573600963371981,0.9351948794075616,0.0084166353253231,0.2654119733609421,0.2768765414702917,0.011719501361781,0.0065903371609686,0.0191446721934949,0.3544871762424448,0.2838813944641007,0.0286976568648714,1.0,0.5497830463647148,0.3612301593032074,0.1057015437733154,0.9696347588247086,0.0,0.5130468743609358,0.0076363571056554,0.0242314524902392,0.8532398551339861,0.0109890109890109,0.0129492529440161,,,0.0222143542724669,0.034752562466814,0.4882404435864347,0.1737447471723562,CC1(C)COCN1,2,1.989182837,1037.000000305112
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7691,0.4394282856018188,0.7593991341553695,0.008008867950672,0.2948011608787776,0.3764398454244546,0.0126340903972739,0.0660273171382472,0.0052246875684245,0.3543536878802131,0.3672793506707817,9.134120781371808e-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,2,1.888313242,2310.0000017843945
7692,0.5752789342941169,0.7612077246164577,0.0206694510976068,0.3321160111060737,0.4591654007262756,0.0227906934468565,0.0114013459692901,0.0105255839290599,0.3488467545635642,0.498997765793418,9.134120781371808e-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)ccc21,2,1.859493414,3499.9999976399386
7693,0.5734013701183309,0.7156744933848411,0.0206021496862566,0.32814920918451,0.3397758610001854,0.0,0.0111039684929454,6.257541731269304e-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)c1,2,2.12781167,1014.7500005501462
7694,0.5740470861715254,0.7514221288727565,0.0012826857222035,0.2854874670019708,0.4874639514300262,0.0,0.011636666090691,0.006678571760182,0.6191986522144916,0.319910472566186,0.0184810815636996,1.0,0.443956439682137,0.3569006331520065,0.2334799848613615,0.9483729560470712,0.0,0.4824765314007592,0.001163772202367,0.0535126528546587,0.713063866361849,0.0323170696941452,0.007637753936661,0.3243174776853356,0.0737783374074686,0.0270333731027436,0.0175030618210396,0.5355848423931221,0.0653484252987429,c1ccc(C2c3ccccc3CCN2c2ccccc2)cc1,2,2.455438751,1000.0000010739567
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7696,0.5752095139605589,0.9423319133132252,0.0394307092381084,0.0312148020083715,0.4846838536105325,0.0453228064925242,0.1359437880505671,0.0360950023566452,0.3468085973832803,0.4453322047419504,0.0073150520623366,1.0,0.7740593237004789,0.358678801741718,0.2875929126169224,0.8449066140579061,0.0215288199674401,0.5297307352703686,0.0489287189526049,0.0579415382563476,0.8557271225348373,0.049016781266059,0.0580671883414491,0.1104520536266862,0.0962106536458378,0.0511727047306676,0.1745521050885286,0.4879312152437058,0.1752945156359556,CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,1,3.630494817,79.00000001951578
7697,0.5771403090614926,0.5124527240011034,0.0188364773649517,0.3020905316435616,0.3315946112636264,0.0,0.006813950706486,6.257541731269304e-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,1,2.748564457,242.9999997909956
7698,0.5742355794789804,0.93659676931633,0.0863793820146875,0.2521885886804412,0.6669812742493253,0.2010022651631337,0.009940069710704,0.1543305819621593,0.341697199420817,0.4207207686702182,0.2841742582350581,1.0,0.563014907060941,0.3583311985978874,0.1549800372097762,0.9553401786013164,0.1323769410402529,0.4119090490015126,0.0783714372945887,0.2321306483280332,0.8583399209366634,0.0333492861327569,0.1139501371798352,0.4466842614600879,0.4620304749303124,0.0117461874010321,0.0349640149196906,0.4878631277116447,0.0201245165662002,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,3,2.078240705,7499.999993073212
7699,0.4423338163187051,0.7353860839592996,0.0171697777073972,0.2714075635328205,0.3350561835203034,0.0354438884111308,0.0660252499013599,0.0240574684608612,0.3472552907275942,0.4375073067295638,0.0284588517551007,1.0,0.6545979702992474,0.3617255820664961,0.1926969872295628,0.9710375497495796,0.0112622663794151,0.4120060129576348,0.0155780248199565,0.0,0.8565793246422149,0.0,0.0233765495772551,0.0134256379738498,0.0345428495674741,0.0,0.2040017818456492,0.4879132162530046,0.0,CCOC(=O)C(Cl)C(C)=O,1,2.660095667,360.0000001207261
7700,0.4401411551281247,0.937102048788518,0.0099210198143272,0.2512946688205825,0.381586088996412,0.023439002723562,0.0082080130929256,0.0242358188146969,0.3552353691422386,0.3075272768010803,0.0744845366574977,1.0,0.4924846045054522,0.3599524626785117,0.1426021339562097,0.9632707181943432,0.0,0.5084646326759377,0.0090012751207772,0.0,0.8538747222546599,0.1146803588939705,0.0129246348990908,0.0583700646296709,0.0072535438822354,0.1366612931375901,0.0347633239826695,0.4881935202202758,0.0,CC1(C2CCC3(C)OC3C2)CO1,3,1.475,5635.324562215627
7701,0.6024066568020403,0.7410154590611178,0.0487974821354341,0.2900093175458655,0.4714831095549316,0.0476246821355519,0.0107066902530171,0.037276332983522,0.3468506419193689,0.4425277772175137,0.0192231771562905,1.0,0.7080284205082719,0.3574150256662645,0.2176223736577732,0.9509160955792112,0.0224875988884917,0.3784317919737381,0.0442736301431367,0.0839096175617474,0.9952017139197952,0.011912857576339,0.055494818969243,0.0792902651491455,0.0741239404119011,0.0052359735152472,0.0349622827756282,0.4852851636373839,0.2364208702012181,CNC(=O)C(N=Nc1cc([N+](=O)[O-])ccc1OC)C(C)=O,2,1.924673517,3500.0000029863477
7702,0.5732453631731962,0.7042267289127924,0.0183099427938003,0.2828911230125173,0.2393144360165433,0.0126340903972739,0.005940920056802,0.0180110922189059,0.3524658694710766,0.2603890218752744,0.0286976568648714,1.0,0.5371460166243266,0.3618449955690428,0.078471248885299,0.9726145844321104,0.0,0.6996441460268392,0.0166124889998383,0.0264315859727644,0.7110142512547454,0.0,0.0112067748792728,0.0258174941318504,,0.0,0.0347352969198522,0.4883122629086414,0.1762698666468042,CCC(N)CO,2,1.714029738,1722.0000016829415
7703,0.4405411557513583,0.9356441140316896,0.0109622122369801,0.0276666019373532,0.3177786891312647,0.0328512176329117,0.640965538032138,0.0305244111266983,0.3418531592482876,0.5388218187249136,9.134120781371808e-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,3,1.318,7127.673997809705
7704,0.5751780724984965,0.76727022202773,0.0234763158415645,0.1126175750880563,0.4168281020151563,0.0244962839219488,0.1358738064380813,0.0158757816960672,0.34726280093136,0.4395024945228151,0.0097486974477096,1.0,0.8061733671274312,0.357408978952232,0.3274851178664973,0.8449740125047375,0.0059250464290919,0.4966660251017509,0.0314434008009913,0.0,0.8558435709512393,0.0495945536378492,0.0372665785103129,0.1022017070515697,0.0642277731891233,0.0379113217694277,0.2040017866233637,0.4879120230843201,0.0923468475021518,O=C(O)Cn1c(=O)sc2cccc(Cl)c21,2,1.909682591,2999.999999178937
7705,0.5734067935282325,0.7715794060256617,0.0501355925493378,0.2288572202903856,0.4777817837520403,0.0489925678438977,0.2091795525929288,0.0220791913203917,0.3489042333603414,0.4142336310647321,9.134120781371808e-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,3,1.542999608,9999.999990261324
7706,0.1380258321485936,0.536027643626988,0.0,0.403155119340267,0.2433605308500427,0.0,0.0106624338841174,6.257541731269304e-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,c1ccccc1,2,1.276778826,4129.999997407745
7707,0.5746747805200914,0.9351986627382212,0.0,0.2590642533168297,0.4769886851368659,0.011091493833384,0.0119619032284847,0.0320751692839764,0.3544808719548595,0.3643799949624156,0.0190403006249754,1.0,0.4386591548400132,0.3565461368145294,0.1842953805857607,0.946622170485794,0.0,0.5192912423404172,0.0,0.0561790697707233,0.6047653629898074,0.0267125594867543,0.007350185678482,0.2652917935422544,0.0615483608011545,0.0275660542738992,0.0175631925290212,0.5354331647195734,0.0658826653188226,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,2,2.400551248,1107.0000010166907
7708,0.5815881282781017,0.7463029238801274,0.0337021714602426,0.3160807754894015,0.4825141202983755,0.024042987249096,0.0110453213080514,0.0160491858514079,0.3472774789931613,0.428266514231335,0.038731355634728,1.0,0.6308268229076774,0.3571854135659639,0.2192555422591534,0.9498316523765554,0.0048868076169572,0.5244432723715952,0.030577755428243,0.1839568714660399,0.9952014462287018,0.0182573660289723,0.0374142533420357,0.1917273918884367,0.0491289163391381,0.0106436637087767,0.0349598409327322,0.4852871749358788,0.1726958138643801,CCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,2,2.54673132,849.9999999314481
7709,0.5758682480465149,0.936603328266712,0.0164136265563451,0.2577802276902128,0.6050066980457207,0.0229536873580589,0.009313144730602,0.0500533961543534,0.3491046865820044,0.3836055142702863,0.2858099236504218,1.0,0.4411759448482329,0.359137197493874,0.1098684322604002,0.9592939952163996,0.0,0.5439773670161354,0.0148919739228821,0.0561790697707233,0.8556433192702878,0.0261477517557235,0.0268835321798653,0.114289829298488,0.0029014175528941,0.0293744677642446,0.034805215406098,0.488020500769323,0.0879770548013257,CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCC=CCCCCCCCC,3,1.798672806,10001.000004186662
7710,0.5765230689408878,0.7678179602351511,0.0216473010154595,0.3071677817370393,0.4593837688418096,0.0118621935246749,0.0095282182221906,0.0337061188391052,0.3489105389592193,0.4465915744264139,0.0292568759261472,1.0,0.6224897458901851,0.3584701888739907,0.2178665031771895,0.9563959971431236,0.0,0.4697607736614076,0.0196404518597007,0.1092826760651196,0.8558643168469627,0.0391976057617231,0.0333674726121265,0.1497192432599564,0.0668855020008918,0.0199920841279823,0.0348151322344944,0.4879704973802966,0.2127129780332457,Cc1cccc2ncc(C(=O)N3CCCC3)c(=O)n12,1,3.012487962,250.00000007892936
7711,0.6057695269297476,0.7132643229544755,0.0225895207743621,0.3555915397434803,0.4116665765404246,0.0118621935246749,0.0106919006548689,0.0253462621261222,0.3473058963673913,0.3418733971880378,0.0103079165089854,1.0,0.6229441055034608,0.3574276280331849,0.1833527291438015,0.9510182953344004,0.0,0.5183480140228567,0.0204953215639086,0.1168343076428858,0.8556421425928203,0.0103605389184842,0.0319982217227828,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.0348051553048022,0.4880207040266495,0.3306771163465596,CC(=O)Nc1ccc(/N=N/N(C)C)cc1,2,2.607,509.79063318543155
7712,0.1401647815484383,0.7120847565690451,0.0,0.3282602354904365,0.3204701572930655,0.0,0.0111768571673032,6.257541731269304e-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)cc1,2,1.394144663,4850.000002171558
7713,0.1396623566759423,0.7286353837663785,0.0,0.2773961533249866,0.3754419151059954,0.0,0.0110560225872596,6.257541731269304e-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)CC1,2,1.655259208,3499.999999076923
7714,0.6090175825529756,0.7395935478338328,0.024018686038916,0.1140313700020515,0.4350457013532102,0.0118621935246749,0.1358803756088903,0.0321514565858179,0.3491609993660914,0.340805829618052,0.0266490702941339,1.0,0.7342511834612256,0.3590854591407307,0.2449476559442318,0.8450307862213063,0.0,0.5303223801067247,0.0410229701334386,0.0840887248973145,0.8556426893112745,0.0250125535704988,0.0460721525550554,0.0830024296171696,0.0140064392381388,0.0225100150791113,0.1745175711902953,0.4880210184113749,0.2973606572408788,Cn1nnnc1SCCCC(=O)c1cccs1,2,2.729759107,500.000000017895
7715,0.5771268789018189,0.9379857283292394,0.0632514499495239,0.2522947924930173,0.4781531219193697,0.0622558629508767,0.0077423185436343,0.0723113459206454,0.3524490450326211,0.4130184665512442,0.0355598513555774,1.0,0.7170260924443461,0.3599090012686303,0.2010742420033334,0.9639562744258328,0.0369744572161932,0.5036507371005245,0.0573876187568469,0.0,0.8537207200124852,0.0941194867508594,0.0638740878359712,0.0958445436869908,0.0797565908269654,0.0357980766706737,0.0347788911797642,0.4881994561057323,0.3027118493065541,Nc1ncnc2c1ncn2C1(CO)OC(CO)C(O)C1O,3,1.473152544,10000.000001637938
7716,0.093691900729236,0.0,0.0,,,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,2,0.661217539,3500.0000012108653
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7721,0.4426010784393348,0.7087335226457969,0.0208238484530572,0.2753900346308555,0.4910908911655134,0.0471633897729119,0.0075206514036146,0.0254887345313112,0.3488668649948668,0.4040510795072805,0.1357024394983094,1.0,0.4732782431761979,0.3607710258813928,0.1150450752619897,0.9672639070863996,0.0,0.4098013141745082,0.0188933388408972,0.0,0.8568324731296978,0.0,0.0249253607281624,0.1522060053784168,0.0191754998287492,0.0,0.0348578070581882,0.487863525162411,0.0,CCCCC(CC)COC(=O)CCC(=O)OCC(CC)CCCC,2,2.095195345,2750.9999997470113
7722,0.4423905647013115,0.9349725128392504,0.0156139274332429,0.2020049198002215,0.3856317255324099,0.0345101948086376,0.2093929793478967,0.014941773920967,0.349111211129646,0.4608203897220038,0.0032532205743859,1.0,0.7422968854257198,0.3591482344338386,0.3717567862528771,0.9592972147593298,0.0080519534200634,0.3820372716523165,0.0141664122411594,0.0,0.8566122520033156,0.0125062767852494,0.0357163528484454,0.0483658260921262,0.0145070877644708,0.0042751544730274,0.5909170531520416,0.4879068329442895,0.0,O=C(OCC(Br)(Br)Br)c1ccco1,2,2.400049601,1500.0000009416126
7723,0.5740661933948006,0.9366119432082012,0.0184524634296007,0.2692757059815454,0.4483306015132435,0.0354438884111308,0.0660691532745108,0.017855638744789,0.3418245488850515,0.4745985280158445,0.0185727532186544,1.0,0.7227633156218266,0.357445612678968,0.2986219438344604,0.950768755147618,0.0174709661445171,0.448876780562791,0.0167417970223235,0.0439456013476431,0.8567102681773853,0.0679670480920239,0.0374757430968708,0.1067084865340559,0.054971583141072,0.0196105228996197,0.2040105769278131,0.4879118332424547,0.076996594922302,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3,1.456495682,10000.99999420188
7724,0.5815759259818594,0.9378629767864072,0.0311447178289356,0.0244289969191904,0.4344431241254302,0.0458596679481173,0.1391529986397103,0.0185505283617576,0.3472894493090039,0.4989795199584654,0.0103079165089854,0.8529495716547365,0.7756424154314542,0.3571946819660861,0.2310070791058948,0.8417113888179887,0.011634034731707,0.4549164861297541,0.040868518884359,0.0819812683068584,0.9952013477373252,0.01366484520812,0.0501738564963692,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745780131561582,0.485285234458349,0.0740584453048208,COP(=O)(Oc1ccc([N+](=O)[O-])c(C)c1)SC,1,2.944542203,315.00000028173
7725,0.9956561225998616,0.9390110193262114,0.0184207921772006,0.244099732060762,0.5343187668388331,0.0581696316132382,0.0114809398968782,0.0546640458235448,0.3491217699220845,0.4416986564332669,0.0730915503486762,1.0,0.5649557101587378,0.3569764715341615,0.1888410068122539,0.9486996643740314,0.0114845687697843,0.4165170142998246,0.0167130619062157,0.1123581395414466,0.9949615750037036,0.065569637334166,0.0321216268283517,0.3066653857136974,0.0674736962505727,0.0810488776393879,0.0608287729620755,0.4132595150795648,0.0501127481001476,C[N+]1(CCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,2,2.731194426,740.0000005956932
7726,0.4426054413819746,0.7287888195910788,0.0208238484530572,0.3221217395963908,0.3937798958487616,0.0471633897729119,0.0092386629016957,0.0254887345313112,0.3467672980729578,0.4168303045430483,0.0205244918101572,1.0,0.5578543145596327,0.3588566740815459,0.1735117299558921,0.9578130074600296,0.0118500928581839,0.4162046289964559,0.0188933388408972,0.0487619570549006,0.8568402008157078,0.0,0.0245572086802471,0.0354520174338669,0.0264851882802559,0.0,0.0348578755660551,0.4878631538177035,0.0,C=C(C)C(=O)OCCOC(=O)C(=C)C,3,1.539595236,5722.000004819518
7727,0.5753273822607998,0.7107981977156865,0.0197430669649042,0.1184859630657155,0.3554031574933864,0.0,0.1356451470774339,0.0052864772844416,0.3473646441901028,0.3012359891650155,0.0085801761209257,1.0,0.6127182829892746,0.3572763909627738,0.2163659058353081,0.849389143427396,0.0,0.6053854267781886,0.0270002334728183,0.0251673370741379,0.5991343908824018,0.0063445084526332,0.0177488644957732,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.1745016943550715,0.5353466275720442,0.1926567807889012,N=C(N)SCc1ccccc1,0,3.789395278,26.999999969577992
7728,0.5740530927402252,0.7272258840225493,0.0080405392030721,0.2990535051761073,0.4387999968869824,0.0118621935246749,0.0071510247457439,0.0242192931670989,0.3491238313755582,0.3293360502450663,0.1254858641971377,1.0,0.4495004499109383,0.3609885989606419,0.0986278206020085,0.9683405024251251,0.0,0.4956227067772712,0.0072951276018749,0.085352973795941,0.8556508354803113,0.0,0.012793851337473,0.0391964515356125,,0.0,0.0348051405218988,0.4880207976623401,0.0728222267491859,CCCCCCCCCCCC(=O)N(CC)CC,2,1.902149128,3200.0000013519752
7729,0.9965229416671082,0.9361508087448126,0.0216552188285595,0.2758498307436776,0.4040892244557159,0.032587057488373,0.0107383522663959,0.0101390340728975,0.3532138127829592,0.5008119927227658,0.009205005846731,1.0,0.7290771285730134,0.3573370429644619,0.2683069489642035,0.9507352736652348,0.0119117249191058,0.56986151027632,0.0196476356387277,0.024880933399369,0.9966163154813948,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608762973911319,0.4131886193656005,0.2622944539314488,Nc1ccc2nc(C(F)(F)F)[nH]c2c1,1,3.4774473930000003,67.00000003994344
7730,0.4414714624661158,0.937856267726476,0.0104119242265286,0.0231913933639086,0.3519712866650729,0.02248664393561,0.1391806538442713,0.0192942197070898,0.351358737061522,0.3699772435974742,0.0394734512273189,0.8950642337827344,0.6049488234350446,0.3619096971233138,0.1302428764187633,0.841423043710586,0.0065219749053461,0.521669223432079,0.0220577935022718,0.0269568595487852,0.8541546787831628,0.0,0.025698313217247,,,0.0,0.1745779985983182,0.4881489817598929,0.0,CCCCOP(=O)(CC)SC,0,4.761335174,3.4000000022195276
7731,0.9965233013904504,0.9361511323041408,0.0107009244046794,0.2754029983028291,0.4657941545144052,0.032587057488373,0.011462183295437,0.0248638098914518,0.3252483725046134,0.4641316884446756,0.0281539652638927,1.0,0.6186302376440738,0.3568418822540606,0.2209830655494198,0.9480688385637274,0.0116527067245972,0.5010652538620346,0.0097088773549325,0.1139846932512308,0.9966169357871636,0.0173026177257567,0.0299046524681233,0.1485141418161957,0.0239506741958061,0.0159805426828953,0.0608763195688047,0.4131885464236894,0.12279215910946,N#CCCN1CC=C(c2cccc(C(F)(F)F)c2)CC1,2,2.735805023,514.999999812705
7732,0.5959019240683434,0.9378703994458742,0.0247748371899681,0.0212417452304925,0.4723658723596974,0.0335766908642588,0.142907053613737,0.028614201229076,0.349008728405942,0.4707586902033432,0.0571882855692835,0.8650168111290537,0.7350076441350435,0.3591903953089872,0.1885409556313992,0.8269887671611588,0.006668792743928,0.4522789004558145,0.0466155421059247,0.0824839802612221,0.8557446230364788,0.0166750357136659,0.0592126495930627,0.0466126990490097,0.0349164124699611,0.0031415841091483,0.174834982377599,0.4879924814753245,0.1224782065955756,CCOP(=S)(Oc1cnn(C)c(=O)c1SCC)OC(C)C,1,3.613,85.91284129878792
7733,0.5732463540692547,0.7060793893070243,0.0103010748431283,0.2144586431464092,0.1611874666934929,0.0,0.2870339585775994,0.0203986965414076,0.3456152977630563,,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],0,4.086463052,10.000000007858912
7734,0.5769657959600438,0.935435158866974,0.0174271066331479,0.2628910137245197,0.3212709828990951,0.0126340903972739,0.0075847680549966,0.0108867060429725,0.3253957904737368,0.3348212864875555,0.055728576460387,1.0,0.55984411157485,0.3603518651388678,0.1519930450829431,0.965378289980108,0.0055595223406923,0.5134223432728988,0.0158114976383326,0.0,0.7231255862989217,0.0132649096833686,0.0114820164877519,,,0.0192381951286237,0.0347353636263513,0.4883122355815839,0.1189907562097517,N#CC1(O)CCCCC1,0,4.097503722,9.999999996660693
7735,0.4402825073240171,0.9375305489501408,0.0233258773926641,0.2638107968005077,0.4907366049433735,0.0487071835181099,0.0115910254612745,0.0371019922822408,0.3524254250360935,0.3459213332886306,0.0285147803335563,1.0,0.5166691608921682,0.3568695526249643,0.1820071501790921,0.9481790634820922,0.0,0.38211713173861,0.0211634130134156,0.0236892679203112,0.8537664307991928,0.0176865462444915,0.0246734054540084,0.1840272913889303,0.0222338363809502,0.012091962873991,0.0347748478628716,0.488190451501392,0.0,CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1,2,1.876879675,4201.000004175876
7736,0.5957442766627741,0.71072641717944,0.0121578020150834,0.3101193132894483,0.3199667788572504,0.0,0.0059160701747579,0.0149877504587259,0.3527100143131459,0.3361943385486128,0.0389142321660431,1.0,0.5478968668201051,0.3618976447270294,0.1422992400190493,0.972839152535288,0.0,0.4949440239973931,0.0110306926958926,0.0286317194552897,0.7335247562524517,0.0063445084526332,0.0203427059816535,,,0.0045885772876808,0.0187863139315261,0.5276571828195031,0.4254596296138268,CCCCn1cnnc1,0,3.398547596,49.99999996948247
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7738,0.5741378024366466,0.9390868807429418,0.0092915536728755,0.2502972887703628,0.4856847593634364,0.0126340903972739,0.0115753111611892,0.0367047201832398,0.3526899199778384,0.3152213352900293,0.0454203295042605,1.0,0.4852852427849269,0.3569007738091662,0.1796110253599996,0.9483561529090204,0.0,0.5368901819060117,0.0084301646881341,0.0264315859727644,0.7120851958534871,0.0199615008893156,0.0129323726120869,0.2052627982878486,0.0217606316467063,0.0280121872908369,0.0347353374063549,0.4883121363630653,0.0606730878709334,CN1CCCCC1C(CO)(c1ccccc1)c1ccccc1,1,2.857664858,409.9999995708396
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7752,0.4399949701915489,0.7399411304477397,0.011662938696332,0.3382416416391673,0.3873004179376212,0.0243535917590549,0.011183277831959,0.0119034857091006,0.3523546225733786,0.3827326597134032,0.0205244918101572,1.0,0.5055086404785324,0.3570505331154084,0.1794735031880835,0.9490265735753906,0.0,0.3846521022340591,0.0105817065067078,0.0,0.853600740123014,0.0144410045370474,0.0124002147385051,0.110086526023928,0.0239506741958061,0.0052359735152472,0.0347574540087396,0.4882121353229516,0.0,C/C=C/c1ccc(OCC)c(O)c1,2,1.871,2398.7403676374574
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7754,0.5746763216794275,0.938939770865354,0.0184207921772006,0.2510555594568858,0.5131143447120543,0.0473072791171139,0.011469045573516,0.0494419711590235,0.3491217382121077,0.4419786719003591,0.0456948776905304,1.0,0.5289264976187742,0.3569764720335343,0.1802527647696907,0.9486996698777396,0.0114845687697843,0.4214874713577687,0.0167130619062157,0.0280895348853616,0.8565258680318423,0.0261477517557235,0.0259285062693605,0.2101349203133288,0.0299713482818298,0.0296705165864011,0.0348413007949551,0.487940406855551,0.0534113070910673,C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1,3,1.843715773,5079.999999689427
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7759,0.5736091721340413,0.9352111508214858,0.0188285595518517,0.1184551461159902,0.4983040580273679,0.0353011962482369,0.1356454306175754,0.0178249165942156,0.3491134304197564,0.4654525764706512,0.04548751908293,1.0,0.6643639956154683,0.3572206601056299,0.2449734956289047,0.8493367399842485,0.006048062309157,0.3877975196436012,0.0261705069952048,0.0958176354068416,0.8566437457675891,0.0639766781018268,0.0386350770090466,0.1750572066333389,0.053600869051141,0.0354513417121665,0.2040017900114246,0.4879386572961179,0.0522139843163158,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Cl)cc3)c2O1,0,4.163001468,24.999999994406142
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7766,0.441398477256077,0.7069823357375805,0.0067578534808685,0.3767006308789418,0.204328640270571,0.0118621935246749,0.0084553718063602,0.0059087712177403,0.3416182798700746,0.310948578420672,0.0103079165089854,1.0,0.5152304521268286,0.3594693359704935,0.1556474179047399,0.9607614390647116,0.0,0.5255628888029582,0.0061313553995079,0.0,0.8556379347232838,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0348050350919549,0.4880212327626885,0.0,C=CC(C)=O,0,3.4820502760000003,23.10000001529139
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7769,0.5734063232492315,0.7399230600104476,0.0322650883825887,0.3223982644498487,0.3725031251828763,0.0243535917590549,0.0107052583244394,0.0185822838497767,0.3526359037856087,0.3612453745268922,9.134120781371808e-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)c1,2,2.225815663,1000.0000006667696
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7775,0.5742748982015315,0.7731638309020613,0.0667709178724836,0.2183149652130272,0.5482304284137378,0.0978424435249015,0.420112708815191,0.0834059725500679,0.3468366475285773,0.3964213634868633,0.0657420298527717,1.0,0.7511351364456588,0.3572205575506784,0.2561551952976872,0.8652743103816102,0.0428378387108608,0.5093900042878765,0.0605808085343294,0.0914111896735886,0.856036819184605,0.0334329433986469,0.0852607152947387,0.0333324298221287,0.3673722522402899,0.0091010705223466,0.9999738188537428,0.4879708533399221,0.1189761367775642,CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I,3,1.897088066,10000.999993967363
7776,0.5769661256742948,0.7357666197770404,0.0265880163898731,0.2895122218549235,0.3529247869677793,0.0354438884111308,0.0068652787723714,0.0186218507747396,0.3253622066436326,0.4460743534708777,0.0205244918101572,1.0,0.6527743873413437,0.3608804916984756,0.1952664794824986,0.967767550157031,0.0175394403258936,0.4118767064347383,0.024123129972522,0.0,0.8565801357057772,0.0,0.0234576151734864,0.0361956852362891,0.0345428495674741,0.0,0.0348438857172098,0.4879131960106366,0.0974442437425345,CCOC(=O)C(C#N)C(C)=O,2,2.491790173,500.00000008743456
7777,0.6045480019326381,0.9372776651960614,0.0201666699657554,0.2565186192031444,0.4997289359721859,0.0126340903972739,0.0112745327339585,0.0203817662843466,0.3529364168348556,0.3804470532198923,0.0686389859456524,1.0,0.5394396130767601,0.3571096172885806,0.1858579357610176,0.9493763109622748,0.0,0.5215485662151572,0.0182970851816597,0.0,0.7428485707977216,0.0486558791498713,0.0272956731126909,0.1624121435428375,0.0534730385728846,0.0193352520394021,0.0347354325354179,0.4883120027815302,0.1675813203148398,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,3,1.5097937280000002,10000.000007497625
7778,0.574136757013503,0.9368171495029584,0.0092915536728755,0.2547343868680361,0.4280326752688913,0.0126340903972739,0.0110970132429666,0.0305343118756277,0.3526369222136692,0.3331901184771542,0.0467216441581272,1.0,0.4971945027496164,0.3571485090288098,0.1513144704749195,0.9495297725565892,0.0,0.5372730339939575,0.0084301646881341,0.0523209873756009,0.712255255906309,0.0379890448400496,0.0128729251965875,0.0996560207766286,0.0072535438822354,0.0440240316156418,0.0347354047788757,0.4883121401966722,0.0824803785726364,CCCC1(c2cccc(O)c2)CCN(C)C1,1,2.977482099,230.9999997455456
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7781,0.5745162812017777,0.942285953055333,0.0173637641283477,0.0312209031204921,0.5145009497784114,0.0208265225705754,0.1359188121092864,0.0590984719033192,0.3467581238070734,0.4128280566575492,0.0408943097198593,1.0,0.6397809277857753,0.3574195919885734,0.2025675901760021,0.8463933549473605,0.0099489743934044,0.4957853008779366,0.0278515112875127,0.1595601133401187,0.8550257633801419,0.0341828646748677,0.0465158761528626,0.2138632064006004,0.0803187759551967,0.0187328758866676,0.1745516276024199,0.4879905376057426,0.1503827576699718,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,2,2.472226607,1319.9999997023249
7782,0.5752575121955565,0.7671969102768275,0.0524080049090441,0.260062374088949,0.5653810217089876,0.0748899533481506,0.0106693990549551,0.0613419904222518,0.349034965025827,0.4206288261980427,0.1423716347689643,1.0,0.5493983543166517,0.357812292908601,0.1564611722526016,0.9526664244222832,0.0415561128961072,0.4755404839262647,0.0475494333794292,0.1081696884886251,0.8556836134918177,0.0805002774863144,0.0492062213180923,0.2426293351400744,0.3767101227877417,0.0415167283812965,0.0348210640637006,0.4879937291649713,0.0379479101356095,CCC(C)CC(C)/C=C(\C)C1OC(c2c(O)n(C)cc(C3C(O)C(O)C(O)C3O)c2=O)CC=C1C,0,4.993,4.996132636325555
7783,0.5740443431501203,0.7409552248093415,0.0049367564678635,0.3071677817370392,0.4680619203218299,0.011719501361781,0.0117855584443533,0.0254350015223226,0.3527250285092884,0.3405813830779519,0.0286976568648714,1.0,0.4976753699907932,0.3566248202268782,0.1920268691475707,0.9469929811637328,0.0,0.3754214599144718,0.0044790862233077,0.0529704682847307,0.8535894555977039,0.0222733964948232,0.0136209914555912,0.2168400486016171,0.0426752498792811,0.0294244363643801,0.0347571885980037,0.4882211853407867,0.0685669162636095,COc1ccc(-c2ccccc2)cc1CN1CCCC1,0,3.979957893,28.00000002196352
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7793,0.5763636503990293,0.7268725928918202,0.0129020764464854,0.277456484378966,0.3724783011076846,0.0128832962891735,0.0099699515535317,0.0116087563579285,0.3473536973394271,0.2987182412016536,0.038731355634728,1.0,0.5276495012900688,0.3582274650512447,0.1547071857554833,0.9548741876732753,0.0,0.6153320270932605,0.0117059679244266,0.0,0.7274918298167449,0.0094099417609976,0.0119255244667559,0.1038034652613759,0.0190096627068851,0.0128254634190825,0.0347619150563541,0.4877002089588704,0.0974754195702679,C=C(C)C1CC=C(/C=N/O)CC1,2,1.82,2500.948064466052
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7798,0.4395862751534527,0.9374671267185288,0.016017735901344,0.2458248985266578,0.4374658440910969,0.0252681807945478,0.0089360674476751,0.0227276163347605,0.3540929974620661,0.2556396827461651,0.114334194083324,1.0,0.4496427102819731,0.3593186303593535,0.1140020636558457,0.9601746328987985,0.0,0.6672935003756549,0.0145327849715342,0.0,0.7114618386437999,0.0219780219780219,0.0116821398249044,0.1595779029699106,0.0222338363809502,0.036275888621973,0.0347445872334849,0.4882608241327887,0.0,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,2,1.941420387,2751.0000010354584
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7800,0.5732555389130691,0.7399522068248173,0.0287218670203289,0.3383547690732827,0.3996697022692002,0.0362157852837298,0.0111722476915894,0.0183833551606811,0.3473140332057789,0.384975803147573,9.134120781371808e-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,3,1.587,5000.479116334076
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7803,0.4540106496121019,0.936650608284886,0.0140659949721886,0.258214768922438,0.4309831199547862,0.0360469313991514,0.0081133189283418,0.0117588753081838,0.3490639208109128,0.4231970775913878,0.1082956441514275,1.0,0.4716857850205568,0.3599951821031726,0.1078234780538137,0.9633808028848284,0.0109343638668953,0.5320698774334697,0.0127619834413893,0.0,0.8675546868418076,0.0,0.0187476482108211,0.0361956852362891,0.0036267719411177,0.0,0.0356035133879007,0.4829858211886282,0.0,CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C,3,1.4201345680000002,9288.000000201553
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7807,0.4422707249905764,0.7250589197014202,0.0104119242265286,0.2664058592039033,0.3665767148289993,0.0235816948864559,0.0077544110723718,0.0127756549743119,0.3473000208183224,0.3914333214398534,0.0599066018296624,1.0,0.4669148854654289,0.3602676553799602,0.1070075998095087,0.9648175533591836,0.0,0.4099290321328886,0.0094466694204486,0.0302896683678868,0.8565171573767233,0.0,0.0120401511370075,0.0548084217023289,0.0160333704833553,0.0,0.0348392854198737,0.4879543484002664,0.0,CCC(C)C(C)CCOC(C)=O,3,1.361143348,7500.000004750037
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7810,0.4435476036358845,0.94098432215756,0.0443001642946218,0.0322160105714219,0.4005932326922155,0.0692208829634841,0.135916581627345,0.0295328129185959,0.3455512516550773,0.4548799045206957,0.0073150520623366,1.0,0.6968993803345511,0.3572489919429507,0.2810922295420271,0.8461937579896489,0.0320564241568273,0.5664518882941385,0.0432032470681201,0.0,0.8557369897962298,0.0124260028731327,0.0411121877769876,0.086088332830788,0.0479013483916122,0.0052359735152472,0.1745516897838491,0.4878461785352679,0.0,O=C(O)c1cc(S(=O)(=O)O)ccc1O,2,2.071655152,1850.0000002051795
7811,0.4399106995378061,0.5125197009407851,0.00365407074566,0.3071677817370395,0.211111965644261,0.011719501361781,0.0057691835908773,0.0134201716986649,0.6564850535929166,0.2471719640658244,0.0190403006249754,1.0,0.4827784193909291,0.3620777585232895,0.1098317937321033,0.9736762953065148,0.0,0.4933502746916466,0.0033153140209407,0.0578070073658518,0.8532388168330702,0.0,0.0064375997120754,,,0.0,0.0347525280583214,0.4882404865552422,0.0,C1CCOC1,2,1.6404934830000002,1649.9999998922533
7812,0.5958571339950935,0.9378704074755048,0.0284289079356281,0.0212419541632579,0.4723574136817862,0.0452961922260398,0.1429066703960854,0.0299859155529618,0.3490482509263478,0.4893376549745414,0.0596219309546565,0.8620602510433126,0.7200731420261565,0.3591682796049603,0.1775792390930496,0.8269888241038935,0.006668792743928,0.3864513141444515,0.0408433756577647,0.0802838467786968,0.8557963610287413,0.015244543802489,0.0592491022994469,0.0450049234460918,0.0349164124699611,0.0031415841091483,0.1748346651216741,0.4879891552001757,0.1247745402618608,CCOP(=S)(Oc1cnn(CC)c(=O)c1OC)OC(C)C,0,4.97,3.604055183166692
7813,0.5747420189620349,0.9361822408178914,0.0154041053860923,0.2489769350206291,0.4011353191924026,0.0,0.0663571496630186,0.0051008047451051,0.3529981895886664,0.3856826638445298,0.006668457920435,1.0,0.7058237977752084,0.3585390250476805,0.4834907532343835,0.9558021774125286,0.0044242407425159,0.5610262870721652,0.013976042096945,0.0,0.7167671841884107,0.0179449798006093,0.0466974414465319,,0.088255949006193,0.0030418257338603,0.2040473041853634,0.5354164599304658,0.1643120194396111,NC(Cl)(Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl,2,2.321962778,1500.0000015261423
7814,0.5740454115438423,0.7450001248258608,0.0122448979591836,0.2882462120591305,0.5581450031854933,0.035158504085343,0.0119936066915659,0.0387297960058681,0.3527222233694149,0.3662572585384643,0.0375217126358162,1.0,0.5162296224083879,0.3566864214833893,0.2076172309062228,0.9472613693761032,0.0,0.3750128629946544,0.0111097142651891,0.077351446812181,0.8539812489773689,0.0480715199077761,0.0274225956477273,0.4252126268927666,0.1273239115588122,0.0390475015185342,0.0347737994492059,0.4881773628400818,0.0417579130471223,COc1ccc(C2=Cc3ccccc3OC2c2ccc(OCCN3CCCCC3)cc2)cc1,3,1.76993928,7500.000002563233
7815,0.5800643878184102,0.5063098201342278,0.023302123953364,0.3217571611841859,0.2363822512865371,0.0,0.0035898166769557,0.0132945681030514,0.3415462183338384,0.3241380691979401,9.134120781371808e-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,1,2.86926131,118.99999987252627
7816,0.5751385790264505,0.5238458402519138,0.023302123953364,0.3021674116425287,0.364918723312859,0.0237243870493498,0.0064503811658759,0.0255868078345347,0.3411435619055382,0.3581895124512971,0.0379892600421372,1.0,0.6335518595653682,0.3614511991888254,0.1703984939280895,0.9706483869298363,0.0,0.5533856889302093,0.0211418616763348,0.0,0.8558738532305347,0.0,0.0241429703488839,,,0.0,0.0348151923568758,0.4879687195454929,0.200782370142575,O=C=NCCCCCCN=C=O,2,2.296907973,849.0000000891855
7817,0.5741478763591477,0.7570553027552922,0.0116946099487321,0.2921888606842165,0.4353247171203998,0.0235816948864559,0.0660245350614182,0.0252728570385602,0.3489909390102134,0.3671291789572759,0.0397479994135888,1.0,0.6052389467210577,0.3571937242147705,0.1829786150828297,0.9497988232267992,0.0,0.383472757336338,0.0106104416228156,0.0308318529378149,0.8556665636963626,0.01366484520812,0.0249669830261949,0.0939957491087544,0.0628104440521866,0.0052359735152472,0.2040017840327722,0.4880100004860429,0.077527863033092,Cc1cccc(OC(C)C)c1N(C)C(=O)CCl,2,2.430083546,950.0000008895178
7818,0.5769751103195835,0.713276844274612,0.0245927274886676,0.330302130164835,0.3996755417435684,0.0235816948864559,0.0109475878177267,0.0133465268276579,0.3252527042418189,0.4636074833160984,0.0095658209163945,1.0,0.6429852358592677,0.3572351867753144,0.2296293852686722,0.9499668722132724,0.006048062309157,0.4619607896697716,0.0223128176577288,0.0308318529378149,0.8566159110451339,0.0103605389184842,0.0242566600409975,0.1000387290361532,0.0140064392381388,0.0060459814369954,0.0348394280020376,0.4879539220730351,0.1593817965329131,CNC(=O)Oc1ccc(CC#N)cc1,2,2.570794179,511.00000018410293
7819,0.4413916939302655,0.494889799727604,0.0067578534808685,0.2930252920887152,0.1572283478293697,0.0118621935246749,0.0660242497487618,0.01236116856999,0.3417001880200047,0.340575245131035,9.134120781371808e-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,1,2.849535613,110.99999999746332
7820,0.4540096602810892,0.9349719407449224,0.0140659949721886,0.2704832673022695,0.3513042268645642,0.0360469313991514,0.0068421450183925,0.0117588753081838,0.3490184835186509,0.4208902872937014,0.0594390544233414,1.0,0.5141946570716189,0.3610919238923432,0.1165261793264015,0.9687320320120676,0.0055595223406923,0.5318141865885706,0.0127619834413893,0.0,0.8675533146381724,0.0,0.0185757065703472,,0.0145070877644708,0.0,0.0356034824301031,0.4829858212314794,0.0,CC(C)C(=O)OOC(C)(C)C,2,1.7652071619999998,2751.0000019153126
7821,0.5741387414486481,0.95949904324889,0.0246085631148676,0.2326466433878327,0.5459857383992409,0.0487071835181099,0.0116384809200864,0.0598696674241238,0.3524387274034148,0.3901191947670224,0.1103390452453637,1.0,0.5319925354071564,0.3568329810637258,0.174909658362909,0.9479834362976092,0.0111190446813847,0.3925822331930597,0.0223271852157827,0.1314526412908043,0.8538592341472104,0.1294781106089035,0.0324658652854985,0.2724252126571592,0.1190170486452321,0.0535263097500589,0.0347770095118867,0.4881779085891162,0.045376223452787,CCCC(C)(O)C1C[C@@]23C=CC1(OC)C1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,1,3.757081667,72.00000006430002
7822,0.5744259405646186,0.935645750786452,0.0428195332449177,0.2542038390944693,0.5376965368936478,0.0833791750566417,0.0071742178378385,0.124446427802516,0.3488704750253587,0.4027812338134337,0.0285147803335563,1.0,0.6139587148517162,0.3607882908184625,0.1541791582098355,0.967232812888945,0.0119327373788878,0.4111876677842041,0.0388498769777841,0.2576854750976073,0.857154639742441,0.0375188303557482,0.0633799473450981,0.1252648805391092,0.0072535438822354,0.0365019088063243,0.0348801962010929,0.487863533744867,0.1262630170373384,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,3,1.875,5700.777452069572
7823,0.5882353715026956,0.7621688465979494,0.0160810784061442,0.3245593630706291,0.4859781631100013,0.0237243870493498,0.0109656839317402,0.0120055346543455,0.3489249381299202,0.4164428376479095,0.0205244918101572,1.0,0.5779876282767465,0.357450448245759,0.2422924438447494,0.9510910306578736,0.0,0.5342207655562017,0.0145902552037499,0.0,0.8558445836357318,0.0568970590320664,0.0269897929367512,0.1964049403546432,0.0995435401486161,0.0265675418350966,0.0348149663125244,0.4879708987326794,0.1289889566284315,CC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.3569821440000003,1284.9999993753636
7824,0.4426030867862252,0.7398279358545027,0.0208238484530572,0.2644011488503167,0.5341549148526936,0.0471633897729119,0.0081606725891516,0.0254887345313112,0.3488879740599832,0.4080920623719167,0.173600358332633,1.0,0.4594845966091582,0.3601314465478637,0.1169609309652172,0.9640068611849314,0.0,0.4097368462405367,0.0188933388408972,0.0,0.8568359832008331,0.0084593446035109,0.025130373291212,0.2306476542531593,0.0457768407402512,0.0181379443109865,0.0348578680996965,0.4878635251240031,0.0,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,3,1.752986228,7500.000001838466
7825,0.5740530549955991,0.7275002902306609,0.0080405392030721,0.3233603190838618,0.4329433842355942,0.0118621935246749,0.0112689622683557,0.0242192931670989,0.3491311815895985,0.3392384577026344,0.0402155468199098,1.0,0.4981706096645454,0.3570083357424693,0.1622961043274108,0.9488810152389292,0.0,0.4962499437730991,0.0072951276018749,0.085352973795941,0.8556510441737912,0.0063445084526332,0.0127857412801874,0.1246970072425382,0.017271424783737,0.0069812980203296,0.0348051386843109,0.4880208072026445,0.077073018760557,CCN(CC)C(=O)C/C(C)=C\c1ccccc1,2,2.003,2297.464735256504
7826,0.5748649678356037,0.9363241315480348,0.0109622122369801,0.2533400226828199,0.5668188337894288,0.0684329855854952,0.0107271526159473,0.1130864124409481,0.3524253666747979,0.4233881606208957,0.0920405189183594,1.0,0.4912700558643004,0.3574372854088374,0.1083226037284706,0.9508604836005524,0.0,0.3882090366053423,0.0099459420628221,0.0,0.8540097866701559,0.0126890169052664,0.0430291538210652,0.1736996889817565,0.0345428495674741,0.0052359735152472,0.0347732048671849,0.4881874414101345,0.1179783053221804,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,2,2.708274694,1000.0000004935752
7827,0.4424435779948148,0.9389161551169256,0.0373918723648528,0.24746859110932,0.5808439772210634,0.0840083797663468,0.010713857521954,0.0654640433795875,0.3490941659704816,0.4133912085032568,0.1698599790820649,1.0,0.512635719991211,0.3578240457795781,0.1634925923273044,0.9528356483911654,0.0412789274972313,0.4132891328260066,0.033925396454805,0.0842686046560849,0.8566261277233251,0.0869596627998414,0.0452111454107634,0.402603593038787,0.2025357022233538,0.0406192391428624,0.0348544634573834,0.487909664357247,0.0,CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1)C23O,1,3.064232967,456.0000004733477
7828,0.5882361529257427,0.9361444299788124,0.0228389318870128,0.2659205662456124,0.5209610942146106,0.0355865805740247,0.0109378704142284,0.0178517304547731,0.3488832563992948,0.4018121640087024,0.0496900265284907,1.0,0.56841880286094,0.3574504482457591,0.2085279644042711,0.9510910306578728,0.0112488698084021,0.5202940524322484,0.0207216106032578,0.0517788028056728,0.85600914150637,0.0555133493717048,0.0328613703283476,0.2440278767936879,0.0799077368820423,0.0298188204810824,0.0348246729112829,0.4879708987326778,0.1053962951134137,CC(C)(C)C(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1,2.9036206,454.9999996322745
7829,0.5787979322478065,0.9414221693251238,0.1022427205605811,0.0320192726506621,0.6427724611874791,0.0641810172885227,0.1359585566017666,0.0707641873014069,0.3449566427629507,0.4601226081407887,0.0145387629168595,1.0,0.7211654643672148,0.3568426020069297,0.2560625612590148,0.8461013239669178,0.0298045866342459,0.5630940370888093,0.0987841453996874,0.1611874394731062,0.8553513943776208,0.0609673998563579,0.1295980295881995,0.4380864119540351,0.1972724565194569,0.0293014642453304,0.1745611049356692,0.4878236837962101,0.2842138767214339,CNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,2,2.487897091,2500.000000607534
7830,0.4401394697505174,0.740761119254347,0.0099210198143272,0.2561462228365542,0.3697374255880206,0.023439002723562,0.0083904268031993,0.024744208647761,0.702568557621962,0.3148796402881554,0.0645425095425958,1.0,0.5166354281350026,0.3601715220143742,0.1736025978597336,0.964340638763556,0.0,0.5092865939857785,0.0090012751207772,0.0,0.853670401908599,0.1484576390996197,0.0132895769484079,0.1287107002507709,0.1050731897211619,0.1697843076165339,0.0347632952462185,0.4881935376924992,0.0,C1C2CC3OC3C2CC2OC12,2,1.801,2406.5488284067746
7831,0.5746695068034231,0.7497275867569925,0.0264930026326728,0.2805745967273007,0.467091335690913,0.0473060819358058,0.0087540226640637,0.0469656019401063,0.3472185101507206,0.4479240582424726,0.0771779040629968,1.0,0.6150712501917793,0.3591764619695954,0.1736297622827209,0.9593933342545212,0.0059250464290919,0.4146358024225598,0.0240369246241985,0.0838445509205549,0.8566634039087916,0.0266032666483767,0.0387371341594939,0.1273442276911166,0.0873408171648306,0.0150990320813994,0.0348496743483687,0.4879013087366816,0.1393227190356661,CCOC(=O)C1=CN(C(C)=O)C2CCCC(C)N2C1=O,2,2.050589732,2494.9999977526904
7832,0.5769655830594742,0.71214446754823,0.0094182386824758,0.3538505011513211,0.3204701572930655,0.0,0.0111516985775671,6.257541731269304e-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)cc1,2,1.4889624030000002,3800.000004079352
7833,0.574076821376807,0.7051376834217603,0.0115837605653318,0.3081564429148468,0.382142839858776,0.0,0.0060885419264987,0.0314798062343212,0.3524254269887918,0.2138569314675435,0.0678968903530615,1.0,0.4382982050044852,0.3618781370685196,0.08266910682777,0.9727804989887358,0.0,0.5402236624671923,0.0105098687164382,0.0,0.7118604006678868,0.0,0.0129299429981428,,,0.0,0.0175037901659828,0.535573177406771,0.1872170522405563,CCCCN(CCCC)CCCN,2,2.356499231,819.9999993988285
7834,0.995655783785711,0.7311900961800849,0.0115204180605316,0.3361860404710095,0.4368460807199834,0.0227245460207992,0.0116826850701524,0.0127812991995425,0.3490398102223088,0.4031455516214466,9.134120781371808e-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)cc1,0,4.360316922,9.99999999846221
7835,0.5742296593113216,0.9377192258708824,0.0092915536728755,0.2530874965180487,0.4746736470787078,0.0126340903972739,0.0113428927121413,0.0310427017086917,0.3529046721257447,0.3102038897243095,0.0280472329272353,1.0,0.4852127900444271,0.3571237968609275,0.1711543833706607,0.9494360018678136,0.0055595223406923,0.5312858257606732,0.0084301646881341,0.0826106557434878,0.7122460284412515,0.0108307534027855,0.0125313550879118,0.1582983236054822,0.016606469981961,0.0139625960406593,0.0347353928412492,0.4883121458785877,0.0590997277735745,C[C@H](CN(C)C)[C@@](O)(Cc1ccccc1)c1ccccc1,1,3.5281435460000004,83.99999997938882
7836,0.9965049510179232,0.9363359275320114,0.00365407074566,0.2584294409582531,0.3358896751364908,0.0660312638424028,0.0660245061611148,0.0186132780802584,0.3524190475746558,0.5033545060690021,0.0271697636905497,1.0,0.8006363503714611,0.36398688195371,0.2907968555705478,0.9823321802798134,0.0182148903882587,0.6252369256541745,0.0033153140209407,0.0,0.9961900391468456,0.0,0.0399256862449231,,0.0048356959214902,0.0,0.2040017827361021,0.4131206608136416,0.0,FC(F)OC(F)(F)C(F)Cl,3,1.5295786830000002,5449.999995043509
7837,0.4422704555820835,0.7069588108213227,0.0104119242265286,0.3184422381115475,0.3318543912398896,0.0235816948864559,0.0087247351625433,0.0127756549743119,0.3473368700458563,0.3919560597484349,0.0394734512273189,1.0,0.499055807033069,0.3592625355823252,0.1308306214778949,0.9598909828870456,0.0,0.4145254327829254,0.0094466694204486,0.0302896683678868,0.85651709637629,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392761982761,0.4879543776542624,0.0,CCCC=CCOC(C)=O,3,1.277832225,7499.9999954845825
7838,0.5741485143860487,0.7069455370200157,0.0150636394227914,0.2702439960598711,0.204328640270571,0.0,0.1358644225310963,0.0123550475592772,0.3472448454013674,0.3086699063484422,9.134120781371808e-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,1,3.256000544,50.00000001851484
7839,0.5760774535879667,0.7466014867000685,0.0136503097844375,0.2960635520684833,0.4566227745371808,0.0119687072536806,0.0660692722869458,0.0180618496428118,0.3526348659988129,0.3411471208970217,0.0095658209163945,1.0,0.6694694772222763,0.3572165045566036,0.2750020354918077,0.949665425370216,0.0,0.4583982141139696,0.012384835042474,0.1286204550256897,0.8543078337886594,0.0217613412925342,0.0312210284997641,0.1760024186555987,0.0599266313583953,0.0106436637087767,0.2040105774501213,0.4877155855420393,0.1311414783891642,CO/N=C(/Cc1cccnc1)c1ccc(Cl)cc1Cl,2,2.238346361,1704.9999985172021
7840,0.5747630386040672,0.7481282121580319,0.0637146420158751,0.3197481091821685,0.4746932909035269,0.0711731611480495,0.0099180101121802,0.0460485116556507,0.3468505605706612,0.426318750392966,0.0095658209163945,1.0,0.7433255255417337,0.3582502043432138,0.2824714331460349,0.9548416606929176,0.0417995357663315,0.5495618144388024,0.0578078698299239,0.1300137159602133,0.8565715570309429,0.0765313838775409,0.060581606719783,0.1253737406383087,0.1269019968324118,0.0284308000901908,0.0348541352038247,0.4879690594710756,0.2301223322887277,NC(=O)N1C(=O)C=C(CC2=CC(=O)N(C(N)=O)C2=O)C1=O,2,2.313402271,1420.0000004369347
7841,0.573258223524096,0.7460919622505503,0.0311249232961855,0.2981361404741195,0.4652974052493753,0.0471633897729119,0.0660273844624742,0.0122564220680477,0.347266228806704,0.4686458994412215,9.134120781371808e-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)cc1,2,2.066981532,2499.999998845814
7842,0.5958024095622079,0.9349762419284792,0.0070547714721193,0.1176138516640165,0.339564512267827,0.0,0.1355942124006145,0.0125069330930244,0.3534127171835559,0.3466986164970887,0.0047019124226046,1.0,0.8571803370399891,0.360233689018661,0.4027589949141263,0.8507691417565392,0.0031014011011246,0.5135402013360203,0.0154882275821195,0.1064886312833124,0.733433980940589,0.0044862449501523,0.0370051870597038,,,0.010260370735266,0.2040281909657743,0.527627992483349,0.2589003555288823,ClC(Cl)(Cl)Sn1cccn1,1,2.7934071910000005,349.99999975542465
7843,0.0958411880522871,0.2583546176404503,0.0,0.2207225303367835,0.0,0.0,0.4200407412257143,0.0050467117388142,0.317743662977508,0.1316089998587578,9.134120781371808e-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,1,3.183618793,92.9999999193713
7844,0.5759556212915344,0.7378665593658409,0.0272372770640748,0.1177335841255886,0.4361164892597428,0.0126340903972739,0.1356453052001341,0.0274914727161723,0.3491350541546137,0.3584590974839214,0.0277120120694025,1.0,0.6667025134585345,0.3572734170348193,0.233830945577691,0.8493743308760825,0.0,0.5451890485936066,0.0337996803218332,0.0249872344322208,0.7181266623928181,0.0329093806809869,0.0316044969349318,0.0905179338438259,0.0586042165137669,0.0413956276779361,0.1745016976957761,0.4883116795030821,0.211110017603667,CC1=NC(=N)SC1/C(O)=N/Cc1ccccc1,2,2.490174519,799.9999996495645
7845,0.581575570671659,0.7715175065162756,0.0170787228567469,0.2841897599924179,0.4014697679980765,0.012180793724421,0.0662193858098811,0.0050394769050991,0.3472932890285697,0.4713621280346391,9.134120781371808e-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,2,2.27998469,1550.0000013357492
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,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,3,2.011430304,6699.99999381491
7847,0.4428646406843106,0.958644815895144,0.0423484233654664,0.2372635811475381,0.5685329208305223,0.0835218672195356,0.010466763088528,0.0474968669247624,0.3488372057246159,0.4086478239286533,0.1529742085102383,1.0,0.5197165046434452,0.3579691529682164,0.1635887927613303,0.9535263418485976,0.0354010616744528,0.4196156650508942,0.0384224421256801,0.1079578725763962,0.8570920959667003,0.0954387587243982,0.0426195781245113,0.3381229071057821,0.1273851611604963,0.0756240031942998,0.0348750842328024,0.487863527463059,0.0,CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,3,1.979702167,5120.000002504181
7848,0.5736065080703019,0.729854361589909,0.0115204180605316,0.3106582504777332,0.3856652126386926,0.0118621935246749,0.0109094838796243,0.0126500513786984,0.3491549367939817,0.3621414278108402,0.0292568759261472,1.0,0.5281429984881401,0.3572657832723266,0.1694896632952727,0.950122469570739,0.0,0.5562855640774975,0.0104523984842226,0.0529704682847307,0.8556463456071326,0.0051802694592421,0.0124527659971654,0.0822734927151941,0.0145070877644708,0.0069812980203296,0.0348051280718134,0.4880208435439312,0.0952255707445418,CCCCNC(=O)c1ccccc1,3,1.537615774,5140.000003033634
7849,0.574048485905766,0.7616086715276824,0.0294146756665808,0.2948438489604315,0.5731207386066197,0.0706023924964739,0.0661508275132648,0.0530951031645303,0.3488887504376345,0.4450197324103172,9.134120781371808e-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)c1ccccc1,3,1.768804002,10001.000006576282
7850,0.5741877450372892,0.9363822782130692,0.0506858805597893,0.1159541077334402,0.5632360419113559,0.0708877768222617,0.1356455492675522,0.0514736175707387,0.3488839425017239,0.4518592495600816,0.0714860138203686,1.0,0.6708630373362656,0.3570717960178051,0.2433278365172397,0.849347069412374,0.0519938515803896,0.450291826859143,0.0550744419101668,0.0451058189385285,0.8571780979804596,0.1761937619257535,0.0641712831284945,0.2236066433905019,0.2351676272846305,0.1614396431429841,0.1745017055785433,0.4878825828765558,0.1112725722327504,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21,2,2.682623349,1000.0000010680734
7851,0.4395916519704019,0.7601591230489596,0.016017735901344,0.3198828619602772,0.4477890941425578,0.0252681807945478,0.0120992973959452,0.0103867997195363,0.3543506747141489,0.3570637590831912,0.0409576424125007,1.0,0.4877382663668489,0.356377387455585,0.1977847448210174,0.9457514952682184,0.0,0.5880830145883758,0.0145327849715342,0.048677497658882,0.7124239154359473,0.0349435923730366,0.0117681198782602,0.1645469854303883,0.1650395223141586,0.0090689721554932,0.0347446652464131,0.4882607449009508,0.0,Cc1cc(C)c(O)c(-c2cc(C)cc(C)c2O)c1,2,1.944895085,2751.0000028474783
7852,0.5736731590244284,0.9365773865882626,0.0513549357667412,0.1179940409445998,0.4934667884567015,0.0608547613685726,0.1356451439020687,0.0461653959802129,0.346847509223312,0.439794890568538,0.0673376712917858,1.0,0.6419768558962219,0.3591802390216571,0.1654210254782126,0.8493948832254793,0.0178471370204482,0.5526779905025103,0.0556814712379446,0.0510567384769744,0.8560077334952043,0.0504604102105433,0.0473833847933283,0.1220922731198195,0.0481149334658751,0.0726547275017838,0.1745016990796056,0.4878636934612694,0.0972729412016377,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)O,3,1.5544407,10000.000010461763
7853,0.4429310945078863,0.7277446969837656,0.0171697777073972,0.2785670221266644,0.3410498161219287,0.0354438884111308,0.0085568778125321,0.012131138249959,0.3417691249886523,0.4190800534002449,0.0190403006249754,1.0,0.5769962434650833,0.3594364112516411,0.2063790777045798,0.960739769787552,0.0118500928581839,0.4768784173147833,0.0155780248199565,0.0,0.8573320808112037,0.0246523367723394,0.0182006958723375,0.0619242519223145,0.0274166778706938,0.0138175164670302,0.0348666675786278,0.4879425457133596,0.0,C=CCC1CC(=O)OC1=O,2,2.05,1248.9812396818686
7854,0.443584902792135,0.937866592331767,0.022922068924563,0.021242108633388,0.4825347960882159,0.0445051907864404,0.1429067312644195,0.0134201716986649,0.3489884553319901,0.4795323849587546,0.0307410671113289,0.8689538219348819,0.7230525673600169,0.356531073544822,0.2446895064771219,0.8269888079910369,0.012252668676472,0.4081549793754765,0.035847057344516,0.1017544321781167,0.8580686385633933,0.0295157405124193,0.051528877470833,0.1102621239742189,0.1035216651109652,0.0080127677993056,0.2040017912393027,0.4877542676585977,0.0,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,4.161692553,25.000000028751387
7855,0.5752697562087457,0.9378628579795588,0.0264296601278726,0.0307412261707357,0.4236851404644688,0.0448711045117825,0.1357304723372969,0.0190537640761126,0.3489942739606514,0.570009947870429,0.0103079165089854,0.835061345495352,0.6983735802238695,0.3584691960394471,0.188797490541577,0.8698214071593583,0.007764696462892,0.4600347130304745,0.0275030980047053,0.1710264437286572,0.8558328063149854,0.0181055276248427,0.0448924798701839,0.0537025518953995,0.0217606316467063,0.0040557676451471,0.1650821894484256,0.4879575107518449,0.081608835344691,COP(=O)(OC)Oc1cc(C)n(C)c(=O)c1,0,4.9291326380000005,2.909999998118514
7856,0.5741362021203342,0.7042511810401888,0.0012826857222035,0.3090999112686652,0.3331048155923832,0.0,0.006058528510786,0.0253721997245159,0.3524254269887913,0.2001422614180973,0.0584224106444807,1.0,0.4124615010627598,0.3618794470111365,0.0795152393047067,0.972782869842606,0.0,0.5353819801304978,0.001163772202367,0.0,0.7118160259310972,0.0,0.0068953867361386,,,0.0,0.017511185904802,0.5355625573319179,0.129792851575533,CCCCN(C)CCCC,1,2.552,401.9456990438937
7857,0.4414122381946408,0.7124808947623705,0.0104119242265286,0.3424488665799555,0.3568115699228228,0.0235816948864559,0.0109127016360185,0.0130959591914805,0.3418385088379281,0.3589571951335278,0.0103079165089854,1.0,0.5286706772879272,0.3572580941242864,0.2036746680575554,0.9500455783192644,0.0,0.3793954090854206,0.0094466694204486,0.024338748829441,0.8546378313717147,0.0103605389184842,0.0122642457943841,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0348066749465002,0.4880104825047966,0.0,CCOc1ccc(C=O)cc1,2,1.85438413,2099.9999985118125
7858,0.5775910701829761,0.7204109792182531,0.0248342207882182,0.2943630690997263,0.4123387433080364,0.0,0.0660245583359298,0.0273924764203006,0.352421159911547,0.3780338322854222,0.0587881637071108,1.0,0.6214951770780192,0.362200246940104,0.1665669190335123,0.9744230161393668,0.0,0.562620008381399,0.022531922918051,0.0528631719455289,0.7226992302917268,0.0144410045370474,0.0391948051136484,,0.0492522549660833,0.0024334605870882,0.2040017843642455,0.5350171641520007,0.4181039281365121,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,3,1.590484587,5897.999994546855
7859,0.5737927185237701,0.7314879239499922,0.0458164255032759,0.2847865672151274,0.5379637787794083,0.0608547613685726,0.0114140522092618,0.0344716468826976,0.347229901901306,0.4232696390379726,0.0184810815636996,1.0,0.6087053221817107,0.3572333319092739,0.2470663941582665,0.949943634740258,0.0236488535806915,0.5549055388101694,0.0415689373394874,0.0773092171141717,0.8560059843547378,0.0270964880054891,0.0426002425679544,0.3527417887049255,0.1164309852553617,0.0190732608943206,0.0348516130300865,0.4878993205643325,0.0849315881661464,O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,3,1.828683522,6000.00000276055
7860,0.5732477199696626,0.9409848230533304,0.0318256497555375,0.0322157831128958,0.4156925048475787,0.0320905086442613,0.1359166089780259,0.013174307200049,0.3457879105524796,0.4498180534025635,0.0073150520623366,1.0,0.7068780773490667,0.3559532628947016,0.2650896483186497,0.8461935875754752,0.0100431069485116,0.5635690956039918,0.0318852032111491,0.0484443559421124,0.8550252368766387,0.0251150197783992,0.0298694580060173,0.1530520445622161,0.0456588129002588,0.0104719470304945,0.1745516899662176,0.4879633786419423,0.0741735729720033,Nc1cccc2cc(S(=O)(=O)O)ccc12,3,1.348753876,10001.000005263995
7861,0.5960829686656333,0.7741699506764061,0.0387933252835566,0.3103057351822785,0.581432729125945,0.0706023924964739,0.011296228345887,0.042970145652432,0.3471825854208623,0.4517050999753468,0.0292568759261472,1.0,0.6010037764817665,0.3572333467339057,0.2304385809840608,0.9498485623784472,0.011443094656811,0.3766596740999828,0.0351969253425764,0.0280895348853616,0.8568575555096507,0.0662689077238387,0.0587506017308761,0.3995804831605348,0.2050421477478639,0.03222897529192,0.0348622533471534,0.4878955659713422,0.0758366413963895,COc1cc(C(=O)Oc2c(CCC(C)=O)c(=O)n(-c3ccccc3)n2-c2ccccc2)cc(OC)c1OC,2,2.235991111,3000.000001114651
7862,0.5754289919389775,0.7628453857407921,0.0137888715136879,0.3179111197957001,0.5212196501411975,0.0112994889368166,0.0117858182205045,0.0046793881286322,0.3544977083574534,0.4466953001617086,0.0205244918101572,1.0,0.4925330247672419,0.3566119922776888,0.2202564512589702,0.947127291906084,0.0,0.4573795070998749,0.0125105511754458,0.2028032696474045,0.7180502877205662,0.0706530983379048,0.0205003318255122,0.319436717203329,0.0995670593553929,0.0383695143211927,0.0176307654886238,0.5352592452832595,0.1429187705462116,Cc1cc(/C=C/c2ccc3cc(N)ccc3[n+]2C)c(C)n1-c1ccccc1,1,3.342762185,161.00000018466875
7863,0.5911647994113174,0.7414016244627303,0.0557889111027534,0.2581780191322419,0.471288909316273,0.0732034674400587,0.0660244833733951,0.0841124253783001,0.3418151939288423,0.4095812330710355,0.045400550905383,1.0,0.7338663334817632,0.3613553989488192,0.1747852190141257,0.9698228675835392,0.0364646236726654,0.5134610596659392,0.0506169070239399,0.085458943350483,0.8586339337783596,0.0176028829360802,0.0678327395207547,0.0541185165016177,0.0947899944149648,0.0057002059640366,0.2040017859983812,0.4858733325317834,0.1789432316850977,COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O,0,3.848986291,46.399999981865605
7864,0.5740523663588879,0.727232162944532,0.0080405392030721,0.1184882179816045,0.3715168355128047,0.0118621935246749,0.1356451469080244,0.0293595279420268,0.3491611083810563,0.3607097359998828,0.0482058353433089,1.0,0.5759948154353475,0.361469834966154,0.1405221199821552,0.8493823539708657,0.0,0.5089731906481678,0.0163826080709757,0.0572634389105794,0.8556494275768126,0.0063445084526332,0.0195269107770472,0.0330089551182115,,0.0,0.1745016950330596,0.4880208712350338,0.1142831104102349,CCSC(=O)N1CCCCCC1,1,2.603704679,466.49999954971935
7865,0.592554000590132,0.7378264967015651,0.0332944040855915,0.1126529748348902,0.4474366451778728,0.0241699795576931,0.1358737671363833,0.046851361070456,0.3473188791055648,0.4168904643627242,0.0097486974477096,1.0,0.8492596270113967,0.3612877495190901,0.2525212743641783,0.8450673027476306,0.00499500221899,0.514892826820478,0.0403512867944181,0.0792778724957788,0.995201836990708,0.0259966841648102,0.0648960948991088,0.0593075922464807,0.0140064392381388,0.0361212647494394,0.2040017921111451,0.4852616255950409,0.3595812952208616,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],2,2.271007227,1562.9999995385208
7866,0.5736019736601816,0.7427627334866476,0.004762564579663,0.3301995181650244,0.4391255025066622,0.0,0.0124137576513838,6.257541731269304e-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)cc1,3,1.399998642,8730.000008802981
7867,0.5741481233444918,0.9363834039301616,0.0184524634296007,0.2687139044813534,0.457530952667326,0.0354438884111308,0.0109891492476541,0.0246666554867382,0.3488944748137266,0.3916799515669493,0.0579548632381597,1.0,0.5676280240989631,0.3572046806917445,0.1850715961166506,0.9498137250096118,0.0055595223406923,0.3962125104661698,0.0167417970223235,0.0832601366526176,0.8558727501403613,0.0298347550227288,0.0254719366937458,0.1279194932278544,0.0562755487149115,0.0077196138267221,0.0348180415681499,0.4879711634916707,0.0700313763475508,CCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2C,2,1.873106267,3500.0000007272583
7868,0.5815751987569524,0.740440303910994,0.0238365763376155,0.2968414192134241,0.3730193248144351,0.024042987249096,0.066027224260426,0.0113940625385908,0.3418197001432949,0.4294091406658949,9.134120781371808e-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,2,1.763348428,3200.0000001366025
7869,0.442307798308182,0.7399387056123321,0.0140659949721886,0.2962858883996207,0.4331595163346035,0.0353011962482369,0.0660691345582271,0.019454453114988,0.349112909213169,0.456062671236272,0.0292568759261472,1.0,0.634839410360386,0.3574575641096754,0.2264310147502743,0.9507420132873328,0.0059250464290919,0.3953742474880213,0.0127619834413893,0.0219728006738215,0.8565423279823412,0.0161929921688284,0.0308255204229389,0.1120240415436702,0.0316580526978606,0.0052359735152472,0.2040105760806665,0.4879380424127817,0.0,CCCCOC(=O)COc1ccc(Cl)cc1Cl,2,2.56189659,759.999999330762
7870,0.5761229334472648,0.7359921808092569,0.025103426433619,0.1184693758184517,0.3998120743291614,0.0363222990127356,0.1356451320271843,0.0357716875225175,0.3523259797331176,0.4611540738831667,0.0295314241124171,1.0,0.7034897919970383,0.3609420178621709,0.1731002885716553,0.849392697263201,0.0060386978745332,0.5164080352208267,0.0318636518740683,0.0308318529378149,0.8547140880985409,0.0213732616280705,0.0385299344065427,0.0185526636043133,0.0391923478606474,0.0227600246649823,0.1745016959392982,0.4877247236383307,0.1723003989341958,CN=C(O)ON=C1SCOC1C(C)C,0,4.134889983,16.000000007178972
7871,0.4400828739976292,0.9365852246530618,0.011662938696332,0.2648202982653679,0.4458689056383942,0.0243535917590549,0.0115981245296548,0.0124118755421647,0.3524256848623435,0.3387942972724905,0.0871203979564932,1.0,0.4605656471975659,0.3567378038375286,0.135977674995851,0.947514990269728,0.0,0.4933584963241469,0.0105817065067078,0.0311036371654511,0.8532285291369462,0.0132215227408378,0.0121298902035391,0.085247487372134,0.0512502846513989,0.0045344860777466,0.0347606532350609,0.4881987881201914,0.0,COCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,3,1.398559677,10000.999997408962
7872,0.5749380305737819,0.753908250550115,0.0048932084958134,0.2862989319187356,0.3908069381597212,0.0,0.135864726997427,0.0052800178124804,0.3413797180430475,0.3448545263423857,9.134120781371808e-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=Nc1cccc2ccccc12,1,2.966730565,200.000000161517
7873,0.5959021273094811,0.939016843343942,0.0247748371899681,0.0202020886370804,0.4825701583812017,0.0341039619379535,0.1429332813896084,0.0238155072453498,0.3490346649009836,0.4873743121851369,0.0103079165089854,0.8717674229994108,0.7328118492398381,0.3574732185596367,0.2275281412240692,0.8265851902814555,0.0119615887622435,0.3863703490534099,0.037528061636824,0.0540379264306795,0.8557657847020658,0.0211612806638182,0.0527267816528057,0.09425361217707,0.0391923478606474,0.010122882129478,0.1748346256997427,0.4879953291588594,0.1167529063129169,CCOP(=S)(Oc1cnn(C)c(=O)c1OC)c1ccccc1,0,4.824,5.104042365997136
7874,0.5735993416787644,0.7355893180950238,0.0287891684316791,0.2725930417577696,0.4724998188018715,0.0379022711918217,0.0112054450517755,0.0282725147233228,0.3544256412391938,0.3423927364691858,0.0377045891671313,1.0,0.5566609402974493,0.357230197274209,0.187753463993741,0.9499205199374208,0.0060587090966886,0.6119594519000395,0.0261202205420161,0.0264315859727644,0.712418244964282,0.0240619564130122,0.0241916494169823,0.2101482050567079,0.0516316053181061,0.012091962873991,0.0347539154576682,0.4882607461240554,0.0594209471664683,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1,2,2.193606981,1839.9999985154082
7875,0.5932034389265859,0.7306380200836348,0.0631247649399235,0.330568876514519,0.4634174678932132,0.0492136281124111,0.0040478485966285,0.0684039976825164,0.346850871509747,0.4217017199162564,0.0103079165089854,1.0,0.7631948000289748,0.3635154414404356,0.2003447598247682,0.9802680318866848,0.0473253753449405,0.5296252292139579,0.0572726782924156,0.0302896683678868,0.9955157022668694,0.0,0.0890718652925856,0.0182557251738753,,0.0,0.0350000672611945,0.4852000200318228,0.4636390532645617,CC(=O)N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,3,1.5920967780000002,7499.999993892888
7876,0.5815748497281665,0.745598949954827,0.0170787228567469,0.2967559949820401,0.3401581854073326,0.012180793724421,0.0660271754692505,0.0050394769050991,0.3473626057639627,0.4388570600165805,9.134120781371808e-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,1,2.784135182,259.00000024746953
7877,0.3448993801892495,0.9349707934160894,0.0,0.0207332195723609,0.269394874682415,0.0,0.6409998445859066,0.0061311122012259,0.3524437865333858,0.4011628056134171,0.0287009842360602,1.0,0.6719719398590331,0.3625079438068264,0.2938374502511537,0.4905703068560018,0.0059586816922515,0.7227817797928394,0.0,0.0,0.2996272771587882,0.0,0.0234882266662041,,,0.0,0.2040575567085225,0.7942374602331632,0.0,CCC[Si](Cl)(Cl)Cl,2,2.259831721,975.9999990116895
7878,0.5736927953193824,0.7404151293495336,0.0195292860112037,0.3368402770126324,0.3730324259033545,0.0244962839219488,0.0109730650388398,0.0181952695447856,0.3473342889555696,0.363931385070311,0.0103079165089854,1.0,0.6007696603693202,0.357200439752249,0.1942467052250523,0.9497851922032609,0.0,0.5268036228407564,0.0177187909699897,0.0551706017672559,0.8556417831259748,0.01366484520812,0.017795724100316,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.034806317805905,0.4880126136123075,0.0982360499336094,CNc1ccc(C(C)=O)cc1O,2,1.673920967,3499.9999993154947
7879,0.43942590768273,0.934969698303022,0.008008867950672,0.2663534065031898,0.2419520091259402,0.0126340903972739,0.0070181572295695,0.0108867060429725,0.3522354774096073,0.2386975148889685,0.0484803835295788,1.0,0.4422781940653091,0.360878156798059,0.0793229621398524,0.967681612985912,0.0055595223406923,0.6732755213470878,0.0072663924857671,0.0,0.7121576860252241,0.0,0.0054852946330268,,,0.0,0.0347353600229765,0.4883123106808487,0.0,CCC(C)(C)O,2,1.945,1000.5120340151453
7880,0.5744173680111688,0.7576883062468321,0.0209861636216077,0.0578130599519249,0.528123323520406,0.0238980764709598,0.1356896178848929,0.0727242577395982,0.3526360241895691,0.3993034566173224,0.0240132426254404,1.0,0.6462883619737749,0.3574195443409125,0.2080045153495428,0.848666478762453,0.0110929921398446,0.2737190790296818,0.0190406063109498,0.2426547659420945,0.9948847340032898,0.0464762825666179,0.047182958045339,0.2388496738407746,0.0628104440521866,0.0303267964787785,0.2040017915453453,0.4882778500389583,0.1500017566392292,[O-][S+]1c2ccccc2N(CCCN2CCN(CCO)CC2)c2cc(Cl)ccc21,2,2.623226541,1000.000000100169
7881,0.5755908007109929,0.937189808803308,0.0946653734238603,0.2655740980222874,0.5163293501725545,0.0964413419425974,0.0052987815333077,0.0782646901349601,0.3488454566918407,0.4332606159250773,0.0168034243798722,1.0,0.7546762123224461,0.3624413883324678,0.2085172134370206,0.9754332889397164,0.0666491375646282,0.5651160907744432,0.0858892620462993,0.0,0.856535719879643,0.0797623765039794,0.0996866476130991,0.0510961667898541,0.0400820403732822,0.0275280038171653,0.0348633066208009,0.4879697665714676,0.3697857276432072,O=C(NCNC(=O)NC1(CO)NC(=O)NC1=O)NC1(CO)NC(=O)NC1=O,3,1.5360855919999998,11299.99999211582
7882,0.5747726375715752,0.7627430433171174,0.0289079356281794,0.2519062260574817,0.5483423562913453,0.058740198971799,0.0117377341151845,0.0704098928028829,0.3490166360594018,0.4039079612261155,0.0554439055853811,1.0,0.5747504428164326,0.3566232528534489,0.1780331205424469,0.9470056397456728,0.0,0.3752703769753851,0.0262279772274204,0.2186167954815085,0.8565733720873815,0.0848900496824345,0.0457165987022993,0.3426911377130561,0.2801321114800383,0.0480906988419021,0.0348483150369979,0.4879169730585024,0.0891155515606735,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,1,3.371908829,182.00000018364588
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7905,0.5959022406205963,0.9378703994458714,0.0284289079356281,0.0212419535310263,0.4723658723596975,0.0452961922260398,0.1429066703997972,0.0294775257198978,0.3490087284059418,0.4893438640170506,0.0499645747147606,0.8619674711135248,0.7200731420261565,0.3591683023141688,0.1775792390930496,0.826988824069074,0.0121868409716472,0.3908826497416657,0.0408433756577647,0.0824839802612221,0.8557968174054845,0.0166750357136659,0.0592126495930627,0.0466126990490097,0.0349164124699611,0.0031415841091483,0.1748346651216026,0.4879894283268062,0.1224782065955756,CCOc1c(OP(=S)(OCC)OC(C)C)cnn(C)c1=O,0,4.573,8.990657055539039
7906,0.5740525026278804,0.7274870482592811,0.0080405392030721,0.1184880656045711,0.3964643123797834,0.0118621935246749,0.1356451680380682,0.0293595279420268,0.3490901398706119,0.3608386235606027,0.0511742177136724,1.0,0.5334872558409138,0.361279637611428,0.117822966430197,0.8493821552720248,0.0,0.5092601351489046,0.0163826080709757,0.0572634389105794,0.8556495165610294,0.0,0.0193663487168014,0.0505160815580136,0.0131805639594216,0.0,0.1745016959259258,0.4880208546586738,0.0963320214582363,CCSC(=O)N(CC(C)C)CC(C)C,2,1.6844858930000002,4494.999996000098
7907,0.5743170540108304,0.7540624639504178,0.0244977137314673,0.3102583487080362,0.5394328519428228,0.0354438884111308,0.0113094568819609,0.0436736528850562,0.3488795508527295,0.463697608750772,0.0591645062370716,1.0,0.5662921568374251,0.3571586396960617,0.1821268959675439,0.949636724645456,0.006048062309157,0.4287689039253086,0.0222266123094053,0.0816021877400204,0.8565860792792741,0.0241425808718403,0.0395212914994427,0.3370935366632451,0.1020647597103434,0.0112819549522427,0.034844113432225,0.4879123594851494,0.1339520892806906,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2,1,3.472406635,137.99999999217715
7908,0.5880140526627902,0.9361353389560992,0.0195609572636037,0.2683733682529036,0.4896276118784987,0.0237243870493498,0.0660274778610492,0.022668186069513,0.34889585413904,0.3836203297243842,0.0389142321660431,1.0,0.6189280545987973,0.3572632942080352,0.2247104881717748,0.9499825093352582,0.005497857406268,0.5428979775161784,0.0177475260860975,0.0706502983327036,0.8558300146362117,0.0167359490870049,0.0315898724806734,0.1608325948333415,0.0437343007299866,0.0130272794573251,0.2040017873316707,0.4879707863475347,0.1139410463645076,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,2,2.064740333,2850.0000022534505
7909,0.6024062066142697,0.941207140238852,0.0559433084582038,0.0315774154168815,0.5251741379995116,0.0579568968897981,0.1359128047123722,0.0299687355070385,0.3465361825391984,0.4391426649160159,0.0073150520623366,1.0,0.7283919121407881,0.3572300717456253,0.2804632075863918,0.8463987144672914,0.0158740208224964,0.5326488279874437,0.0537669941272606,0.0271096853185327,0.8557389991991596,0.028852626782999,0.0633295199575479,0.2068690312258954,0.0673491628141663,0.0166896451457722,0.1745499622293854,0.4878744256188897,0.1817592823503805,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,3,1.4069999999999998,15606.996383974089
7910,0.576073169624278,0.7396817890758265,0.202256576733506,0.2728535479555616,0.7085358858685888,0.1683863999632459,0.0080884945185035,0.2005184557524342,0.3488720785677017,0.4172652171693977,0.301474528198817,1.0,0.6230809297861111,0.3606545600784395,0.139792854154419,0.9667098706565834,0.1555132113105092,0.5494508627747006,0.1835060433541062,0.0567212543406513,0.8574358947321344,0.0,0.1841389524945472,0.0,0.6005060919085912,0.0,0.034922578945039,0.4879708537675261,0.2376138171941035,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,2,3.104452217,909.9999997376167
7911,0.4422700907161643,0.9364432775205312,0.0104119242265286,0.2611604520402251,0.4011229441435032,0.0235816948864559,0.0108948392934086,0.0127756549743119,0.3491221642090445,0.4143407900802923,0.0504321221210816,1.0,0.4861511203933007,0.3573261439712936,0.1514307683149456,0.9503984816297536,0.0,0.4138507370426428,0.0094466694204486,0.0480702464477615,0.8565239730101194,0.0185316383444945,0.0122155040411007,0.0617416385255424,0.0345428495674741,0.0064127317095412,0.0348392818411994,0.4879543374440818,0.0,CCOC(=O)C1=C(C)C=CCC1(C)C,2,1.848924092,2750.999998569988
7912,0.5764343855466005,0.7735580300259166,0.0119440210613828,0.2980125398119804,0.4938289907877398,0.0,0.0660274745831791,0.0351142149802191,0.3490903809949189,0.4391900318052703,0.0192231771562905,1.0,0.6078804490082389,0.3573466414127747,0.2171573602186957,0.950633050346402,0.0,0.4842612173634458,0.0108367306621648,0.0506045201291112,0.8557087390462772,0.0612012380253414,0.0335908208367436,0.2205187679045754,0.0624063800223332,0.027290205853493,0.2040017872960286,0.4880188456747614,0.1774492969626815,CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21,2,1.974223427,3500.000001135267
7913,0.4428036345192168,0.9376388997712168,0.0220748629228607,0.0310050070127073,0.4072493523125939,0.0457856935472754,0.1357380505315958,0.0302548633220834,0.3504892054676115,0.5277688666787176,0.0379892600421372,0.8234856658834917,0.6881934761483905,0.3620644034904595,0.167499541134217,0.8697154944661459,0.007764696462892,0.5621043792306972,0.0235520195398789,0.0514471734594843,0.8546030098179812,0.0,0.0431942138376205,,,0.0,0.2040105761874935,0.4881068642286136,0.0,O=P(O)(OCCCCCl)OCCCCCl,1,3.445759836,100.0000001125114
7914,0.5747144774118687,0.7581377124190309,0.013111898493636,0.0948917922629173,0.3764398454244546,0.0126340903972739,0.1390722175077193,0.0102629168962169,0.3543537322204828,0.3538968144249533,0.0272855863352094,1.0,0.6997466075468884,0.3578719743530678,0.2568919207495682,0.8350346180698819,0.0,0.5359759255396109,0.0300712990068425,0.1017831082962497,0.7153126569818888,0.0260849774746635,0.0259577003610141,0.0785568739208263,0.0575264994862477,0.044322772512264,0.175367753365911,0.4883121713307781,0.1044539741229886,Cc1ncc2c(c1O)CSSC2,2,2.25418432,1109.9999997797615
7915,0.9965232369519408,0.9349779492044944,0.0190581761317524,0.1126602705245557,0.4154906411015315,0.0443065588501541,0.135873584603119,0.0115324181364515,0.3532102445347544,0.5834995039008661,0.0094795540330008,1.0,0.8587444850521408,0.3574004009673374,0.3108592646241765,0.845014088963642,0.0063151857410251,0.4712757417599461,0.0274348521039492,0.0265388823119662,0.9966224284932544,0.0365651943486784,0.0427366358197715,0.0832281087273516,0.0406773778846502,0.0310467207584521,0.1745125515324351,0.4131886300970474,0.1583220614547573,Nc1nc2ccc(OC(F)(F)F)cc2s1,0,3.716378086,44.999999968287455
7916,0.5747217777490838,0.937863122045865,0.0160652427799441,0.0212426971972924,0.423894194268219,0.0335766908642588,0.1429066623593951,0.0194751806925854,0.3513579962937238,0.4702975474825482,9.134120781371808e-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,2,2.266535303,1745.999999104674
7917,0.4394214133654601,0.7042267289127924,0.008008867950672,0.2806251884834285,0.2393144360165433,0.0126340903972739,0.0068357411466577,0.0119034857091006,0.3524658694710766,0.2374789691031189,0.029998971518738,1.0,0.4422781940653091,0.3610597213412602,0.0793229621398524,0.9686620136320104,0.0,0.695357492714062,0.0072663924857671,0.0289035036829259,0.7110141915718344,0.0,0.0055880575815026,0.0258174941318504,,0.0,0.0347352941171634,0.4883123137161951,0.0,CCC(C)CO,2,1.279360016,4633.000004610502
7918,0.5958632533780917,0.7656847510707193,0.0462400285041271,0.3105047325652302,0.5527765712263621,0.0593441834973329,0.0109659708654969,0.0474141661108451,0.347214442774694,0.4503629679273774,0.0197823962175663,1.0,0.6622135822300219,0.3574271250409508,0.2450116156959956,0.950988236195108,0.0108118540460491,0.3750966729242677,0.0419532695174296,0.1309291663080323,0.9952024161527124,0.0687697525374647,0.0648453312223865,0.3191650173912367,0.1433813974229567,0.0301853283073804,0.0349644710873407,0.4852840325729636,0.1697181613723448,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O,2,2.200418035,2751.0000004816566
7919,0.4399990870237091,0.9352090004515704,0.011662938696332,0.2656919839121359,0.3917841047832096,0.0243535917590549,0.0660272868422617,0.0108867060429725,0.3540841408786057,0.3888892720598557,0.038263808228407,1.0,0.59696262034516,0.3572156428519493,0.2233675209011297,0.949681170583946,0.0,0.3880224516073702,0.0105817065067078,0.0744010843886242,0.8539577962672731,0.0578027392257451,0.018463188726738,0.0832281087273516,0.0575264994862477,0.0280963668963592,0.2040017834591408,0.4882121142250064,0.0,CC1(C)Cc2c(Cl)ccc(O)c2O1,1,2.903634702,248.00000018856016
7920,0.5761061116776249,0.9349787627056336,0.0246283576476177,0.1175878881421432,0.4618851298388281,0.0356930943030305,0.1356661692674721,0.0559279936839606,0.3488820268482794,0.4915130617913451,0.0238337483710814,1.0,0.8790567969971274,0.3622738747258562,0.2735917409119772,0.8493689872784264,0.0091494634102817,0.5006645069495994,0.0405201056015516,0.1139329665218768,0.8569014088452821,0.0181055276248427,0.0686226828291995,0.0220629595605014,0.0316580526978606,0.0121673029354414,0.204028209916367,0.4876654354089034,0.1933557366844302,CC1C(=NOC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C,0,5.031586459,3.5400000033201966
7921,0.4597504912964332,0.5137917587498714,0.0109622122369801,0.2988618557147242,0.4280113563803355,0.036649974387172,0.0074957412378924,0.0067413735579888,0.3417781065672472,0.3540809625261618,0.1050527135947942,1.0,0.4716857850205568,0.3604087101324567,0.1078234780538137,0.9653908224040378,0.0,0.5422469817461089,0.0099459420628221,0.0,0.8729062544395972,0.0,0.0195096121900344,,,0.0,0.0359553256866084,0.4808454633623025,0.0,C=COOOCCCCCCCCCCCC,2,2.127985387,1819.9999989727207
7922,0.5742762756670963,0.7523001847019106,0.0116946099487321,0.0579509395321114,0.5158256582912548,0.0112639860736859,0.1357276874845339,0.0424059764565894,0.3529534752726,0.3801365244982998,0.0685756532530111,1.0,0.5843200066838894,0.3574195936285332,0.2058227988179771,0.8483805248169883,0.0110929921398446,0.2668072730018094,0.0196979220919164,0.1244352897764551,0.9948844265768176,0.047151824466177,0.0341270154357451,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.1745151344079877,0.4883556919755127,0.1065739012162323,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,2,2.778360255,643.9999998235252
7923,0.5767504487516579,0.7124291875266437,0.0279657158692769,0.2981365472132144,0.3855337107914308,0.0128832962891735,0.0660272234503432,0.0178416466858226,0.3524285581785399,0.3334669774232343,9.134120781371808e-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,1,2.6470372230000003,449.99999979421864
7924,0.5753126408657081,0.7293450989164777,0.0111482808448306,0.2987394339959285,0.3897342754882589,0.0,0.0660258881109305,0.0315647901165826,0.3548203243670789,0.3331590416400825,9.134120781371808e-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)n1,1,3.055389317,173.99999996425686
7925,0.4413995569999704,0.9583185588621936,0.0067578534808685,0.2405142554956572,0.457897505933702,0.0118621935246749,0.0114918295759166,0.0059087712177403,0.3472756155473987,0.2969382772255058,0.0875879453628142,1.0,0.4317970950401121,0.3568627773452442,0.1517704579728548,0.948169761094128,0.0,0.5190619829882244,0.0061313553995079,0.0280895348853616,0.8556372897111937,0.0271511014419519,0.0056324117946184,0.1370183796238502,0.0305022958324329,0.0115995700051122,0.0348050706800677,0.4880211207500708,0.0,CC(=O)CCC1Cc2ccccc2C(C)(C)C1(C)C,1,2.997327565,259.99999988141656
7926,0.5958664737181658,0.7302832986961397,0.0241136997961163,0.367089834934397,0.3217719491474019,0.0118621935246749,0.0081339735938495,0.0160462845675386,0.3473602467133995,0.4156685081973573,0.0103079165089854,1.0,0.6815547856828108,0.3597175914087903,0.1960353128224463,0.9624082155544984,0.0059863973747327,0.5207301957007253,0.0218781990265979,0.0271096853185327,0.8556543962014501,0.0179449798006093,0.0249697006110603,0.0277427029091172,0.0048356959214902,0.0108827665865919,0.0348052394664882,0.4880203121361763,0.4040390872713801,Cc1ccn(C(N)=O)n1,2,2.178286823,829.9999998506066
7927,0.5879675064805785,0.93786118497583,0.0237653160197153,0.0303675598531118,0.3863509860374864,0.0453983755854773,0.1357340591986789,0.0460899750703103,0.3513661985560457,0.4831064530696253,9.134120781371808e-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,3,1.550983243,5910.000004763179
7928,0.5751628288942194,0.7411652018826639,0.0201666699657554,0.1126878095269554,0.4037764178815367,0.0,0.1358733799610754,0.0178244075977798,0.3526664944534544,0.3303092735723236,0.057121095990614,1.0,0.579735377473771,0.359969273427829,0.1618870481272191,0.8450711764774684,0.0,0.569014136912174,0.0284405811677232,0.0477679202121956,0.7166979574674367,0.0365651943486784,0.0260250759174038,0.097962376104984,0.0406773778846502,0.0407851464259016,0.1745125496425375,0.5353727462251472,0.2592684686503487,CCCNC1CCc2nc(N)sc2C1,2,2.421879386,800.0000003354482
7929,0.4398898338452406,0.937861536453993,0.00365407074566,0.0145736892401098,0.3863509860374865,0.0111922302880862,0.143732423026588,0.0134787460572355,0.3513662127092365,0.3143121794046846,0.0175316273635084,0.924389779064022,0.6531141144836915,0.3574733711617585,0.2235785501901858,0.8231146098858936,0.0054260711863822,0.5174294805343891,0.0274528115515166,0.0794770477324538,0.8531341946242628,0.0063445084526332,0.0259477221252727,0.042623743686067,,0.0069812980203296,0.1749161002360678,0.4882573379987316,0.0,CCP(=S)(OC)Sc1ccccc1,1,3.411825395,90.00000007733011
7930,0.1111140339457188,0.7051010685137383,0.0,0.2758370678331412,0.2688426195880703,0.0,0.3192245105863356,0.0068483962814825,0.3524658694710766,0.2399282585353863,0.0587189606288977,1.0,0.4250085579077355,0.3265363809330617,0.1035263260431926,0.51457198150793,0.0,0.7282383980365021,0.0,0.0,0.4304429686351018,0.0,0.0067960623343586,,,0.0,0.0010974693878129,0.7961977701466783,0.0,CCB(CC)CC,1,2.62014935,235.00000009611418
7931,0.9956565663801332,0.7742795776677251,0.0296957580316316,0.2859805953270813,0.5168282118183705,0.0470781377798542,0.0116917432747878,0.0610961968296853,0.347265557672519,0.4605075114826941,0.0192231771562905,1.0,0.6762837871138904,0.3565429992185028,0.2125297211303862,0.9466116094969776,0.0170876751577291,0.3875470600918739,0.0269427632406026,0.1416365631396915,0.9951936634288564,0.0529619220919713,0.0522247947390142,0.2172665184180182,0.2067097701510251,0.0223779121807189,0.0608287908536197,0.4132594625778215,0.1593598244153511,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,2,2.388281267,1478.0000001579929
7932,0.5771402553568425,0.7726806969380332,0.0287733328054791,0.3097567846417065,0.4587710062432345,0.0,0.0082527886329233,0.0193726594955367,0.341758352375412,0.4719695323864702,0.0587881637071108,1.0,0.6275514677538658,0.359684509525087,0.1822984449645293,0.9620247768241078,0.0,0.4808197595194118,0.0261058529839621,0.0572634389105794,0.8559153516619382,0.0422862466679017,0.0401365036475236,0.0879835033963909,0.071686106072974,0.014566860494877,0.0348155749664488,0.4879707585432732,0.2797247311481103,C=CCn1c(=O)c2[nH]c(C)nc2n(CCCC)c1=O,0,4.038608573,23.999999981324397
7933,0.5886769290811718,0.9366249237102384,0.0871553276984896,0.2537017024360193,0.6689289448661948,0.1456350380075184,0.0128323123419653,0.1303145371250418,0.3471127061204389,0.4524324963158533,0.1732042372037947,1.0,0.5875241224353096,0.3557088770186321,0.1767300554412206,0.942453751558587,0.0881245940467481,0.4122051262422193,0.0790754476392305,0.4084821932061286,0.8568370867765608,0.0966597422608393,0.101930891411604,0.5054656201249609,0.6587991117645866,0.0473757501673696,0.0348892151603987,0.4878895640041419,0.0851218897030065,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,2,2.340961886,3999.9999970142817
7934,0.4413978792104682,0.7350625586027222,0.0067578534808685,0.2653736900788244,0.3572963385119124,0.0118621935246749,0.0081109991750207,0.0059087712177403,0.3491447755973247,0.2949635609012962,0.0678968903530616,1.0,0.4381044047802315,0.3599836603441162,0.1178610781917557,0.9632950965114768,0.0,0.5206164250351908,0.0061313553995079,0.0539789362881981,0.8556384383574808,0.0115556796277628,0.0058579620323836,0.0927653101892381,0.0345428495674741,0.0157079205457417,0.0348050360219233,0.4880212007781759,0.0,CCC(C)C1CCCCC1=O,2,1.808022377,2400.0000026618977
7935,0.5758752547389927,0.7324374038989225,0.010206061085928,0.2978966006261059,0.4029886132289594,0.0,0.0660673640364089,0.0101390340728975,0.3545202965712811,0.3579611736798653,9.134120781371808e-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)n1,3,1.477271784,7500.000000860228
7936,0.6024075899223138,0.7418083601917094,0.0524515528810942,0.2900071076817759,0.5235889818654098,0.0593441834973329,0.0109241096876298,0.0373391347813288,0.3468506443806616,0.4457261031148263,0.0192231771562905,1.0,0.681578595818445,0.3574150627853259,0.2337053492858299,0.9509160034862086,0.0224875988884917,0.3777467107892582,0.0475889441640774,0.0265388823119662,0.9952021806587878,0.0222733964948232,0.0626013261020009,0.1668978508739218,0.111574874725473,0.0112819549522427,0.0349635722479501,0.4852841938172648,0.1816534993921518,COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1ccccc1OC,3,1.586953226,10001.000008354134
7937,0.5747155523658909,0.7539494746053649,0.0062511134424671,0.3251871560330737,0.3445773226603101,0.0,0.0116374319923834,0.0051008047451051,0.3548305024453856,0.3366626895662252,0.0103079165089854,1.0,0.4850929061857836,0.3566479713309039,0.2195169520555097,0.9471490337719368,0.0,0.5667248657600814,0.0056715935417826,0.0748073334105858,0.6064752253404024,0.034062278533337,0.0067262697410132,0.0953070480613632,0.0345428495674741,0.0229689138653596,0.0175680852081585,0.5354241294912424,0.1266095381680093,Cc1c[nH]c2ccccc12,2,1.58004191,3450.0000007165554
7938,0.576158281764952,0.9368195733562218,0.0195649161701538,0.2666120947811525,0.4710545336672541,0.0343675026457437,0.0115239242176959,0.0230752137377769,0.6253233376627978,0.3948942234773178,0.0182880823436485,1.0,0.6224897458901851,0.3567641476711677,0.2375338729030781,0.9476568942219123,0.0057442031551818,0.3764129531901242,0.017751117975611,0.0777827931798087,0.8558019149295095,0.0604349304083535,0.0343959774124728,0.1339696922956547,0.0274166778706938,0.0335281776425342,0.0348147037413616,0.487988377443755,0.1308713543211762,c1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1,2,2.431826765,999.9999993474386
7939,0.577298770576985,0.7753527052990837,0.0292365248718303,0.2866117497343475,0.5056470369980072,0.0,0.0109623013945701,0.0316748457317386,0.3488936832014465,0.4713637620762773,0.0383550131047673,1.0,0.6118667020702306,0.3572458351442948,0.191875310044448,0.9500443286255232,0.0,0.4701321402698845,0.0265261040570391,0.1453587307589738,0.8559166770845886,0.0529147704337998,0.0467113797020425,0.143624026169922,0.0591034339735284,0.0200963628806549,0.0348156134684378,0.487970758183055,0.2633453160647524,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,1,3.533282598,99.99999996302301
7940,0.4399138957338278,0.7300332168231457,0.00365407074566,0.2270816493257027,0.4894630307430599,0.011719501361781,0.2091794634686257,0.0121294814454369,0.35243223668504,0.3071728731907973,0.1140596458970541,1.0,0.4628053248318027,0.3570304208452571,0.1498313110167474,0.9489795520684662,0.0,0.5007701181037238,0.0033153140209407,0.0233178474462912,0.8533593617587893,0.0188198835219952,0.012532859323733,0.2545799965751675,0.0437343007299866,0.0217539019827372,0.5908965434957926,0.4882403451655212,0.0,CCCCC(CC)COC(CBr)c1ccc(C2CCCC2)cc1,1,3.183438403,249.99999980535006
7941,0.5736096573664298,0.9402566191755108,0.0275381539618757,0.2604550210968109,0.5171093858217303,0.0371303743192227,0.0121247538422338,0.0163582793380527,0.3491289980715498,0.3806487201788111,0.0285147803335563,1.0,0.550408522653097,0.3565667357833888,0.2447341455671083,0.9466941358036556,0.0053748415262029,0.5558309652824115,0.0249851834557568,0.0492196822288101,0.8556479727339581,0.0846203394199315,0.024509432549791,0.3430236858054789,0.1574200718953324,0.0339504121410392,0.0348080148199664,0.4880064131222696,0.0494523139966474,Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O,2,2.822316475,519.9999998273703
7942,0.4395863905314268,0.7058326074674958,0.016017735901344,0.2807589158876165,0.2680811909648863,0.0252681807945478,0.0064123320422158,0.0227276163347605,0.3524415397288256,0.2624054817690355,0.0480128361232578,1.0,0.4939009570035041,0.3614551913941207,0.0904417643839736,0.9704809435210994,0.0,0.6872747347055944,0.0145327849715342,0.0,0.7114612921215199,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.0347445592224949,0.4882608483913339,0.0,CC(O)CC(C)O,3,1.181330989,6859.999994673437
7943,0.6057677557429602,0.7305301655078125,0.021481026940359,0.3464681338917899,0.4118697604212036,0.0235816948864559,0.0109162397489842,0.0325962518976691,0.3490250122672748,0.4200099940286004,9.134120781371808e-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)c1,1,3.5380000000000003,60.04252037101079
7944,0.5732554805686518,0.7538000551282544,0.0170589283239969,0.2830960105558948,0.4502844945686084,0.0118621935246749,0.0117812896563841,0.006034055035829,0.3473813893795668,0.3597954523496632,0.0277726847409654,1.0,0.5179432178301324,0.3568437538419943,0.2299634350489577,0.9480721650903526,0.0,0.5549110279770186,0.0154774519135791,0.0,0.855641856421208,0.0216396650564988,0.0114452630569667,0.2740421355286073,0.1197533709790306,0.012091962873991,0.0348051691530708,0.4880206931497357,0.0598432846820075,NC(=O)C1c2ccccc2CCc2ccccc21,2,1.995090157,2399.999998835933
7945,0.5760720347243369,0.7117945497900644,0.0200676973020051,0.1158219400923191,0.3555193302593472,0.0238309007783555,0.1357754947614814,0.0294008533014804,0.3490400777139222,0.4817984663014314,9.134120781371808e-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=C1CSCS1,0,4.16995688,12.999999999398717
7946,0.5892566781876145,0.7437567408470055,0.025099467527069,0.2289925546680583,0.4159674223670665,0.0237243870493498,0.2091795191122621,0.0170689693927717,0.3489148263858401,0.3807813776520938,0.0182982050323845,1.0,0.7191350198471799,0.3572105002494967,0.2709738124057465,0.9495375159282046,0.0058740282821991,0.5424841273183054,0.022772579515454,0.0476565962757323,0.855843373836115,0.0498796404008115,0.0303259522176493,0.1360495161108831,0.0654095241471157,0.0248605189598407,0.5908965425739909,0.4879716182533297,0.1601369438640904,NN1C(=O)CC(c2cccc(Br)c2)C1=O,2,2.225790487,1600.000001254406
7947,0.4394226555953275,0.5154131628489312,0.008008867950672,0.2976691028142362,0.4823504194033466,0.0126340903972739,0.0075850995456198,0.0119034857091006,0.3524254231372967,0.2298437069291828,0.199797510680603,1.0,0.3913591636604492,0.3608738190725581,0.0907399137957811,0.9677873410430384,0.0,0.6975798654042996,0.0072663924857671,0.0289035036829259,0.7110145974696419,0.0,0.0056720874773138,,,0.0,0.0347353352229014,0.4883121706650896,0.0,CCCCCCCCCCCCCCCCCCCCCCO,3,1.6462661230000002,7375.0000048240945
7948,0.6027266415862889,0.7427952589369655,0.0561293770660543,0.2899527025365566,0.6127166795329709,0.0474487740986997,0.06606895342037,0.0359131392748114,0.3468507106496896,0.4249180460452134,0.0587881637071108,1.0,0.662215860498423,0.3566852840600218,0.2571184429841969,0.9472227787842716,0.0352015825430689,0.5246483193395648,0.050925809522099,0.0497618667987381,0.8561811012746248,0.0523422439867389,0.0755708814439037,0.4208184374271621,0.2511258880733946,0.0225639099044855,0.2040105985868852,0.4879708574881745,0.1658865917584077,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1,2,2.263142156,3587.500000973651
7949,0.5771436353772843,0.7562351943207067,0.0459431105128763,0.2809450964910056,0.5205070205292897,0.047792594482617,0.0113075843290395,0.0618439476634674,0.3490402732946634,0.4395667030832054,0.0381721365734523,1.0,0.6419136396326757,0.3568389164965242,0.1828243656395196,0.9482164448523012,0.0,0.3763003646054635,0.0416838778039187,0.107365743765289,0.8539703038522801,0.0372010745781501,0.0588415308020157,0.1840651018920779,0.115754087992646,0.0216259030617846,0.034792860024797,0.488143203598621,0.236891088401124,CCO/C(O)=N/C1CCCN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)C1,2,2.574527817,999.9999991783458
7950,0.346399889667645,0.9679567536732488,0.0,0.2257960790660792,0.4630490018011963,0.0,0.0664515727768402,0.0306044070292554,0.3539808691555061,0.3738065908807339,0.0446731899286559,1.0,0.5955789595611414,0.3588744333026288,0.4537543902293833,0.9572290031141942,0.0417370076664724,0.6648210057424018,0.0,0.0517788028056728,0.6058749693082647,0.2249052628515093,0.0527080978072917,,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,1,2.949,499.5798937704061
7951,0.4394235648827904,0.7033420263260504,0.008008867950672,0.2884254196009475,0.204328640270571,0.0126340903972739,0.0060799013658089,0.0113950958760366,0.3521601520351289,0.2344212404376774,0.0390059038209979,1.0,0.4516183269953444,0.3617423035842785,0.0762336693388365,0.9719268328914952,0.0,0.689344623453512,0.0072663924857671,0.0,0.7113010020415326,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0347353244350594,0.4883123209363752,0.0,CCC(C)O,2,1.522427828,2226.000001643176
7952,0.4423342806305943,0.9379373581430566,0.0171697777073972,0.256538555191289,0.4832079935734046,0.0354438884111308,0.0117361513035985,0.0181134609416756,0.3252428229028786,0.3995035776449384,0.079130109433094,1.0,0.4962460399375713,0.3564641468681408,0.1796468663834602,0.9462164610786686,0.0060587090966886,0.4178683327751342,0.0155780248199565,0.0524705134128119,0.856608111423505,0.1660461314261944,0.018493003841415,0.1223470981243403,0.1357217662735702,0.1806471968023237,0.0348439349685017,0.487913100364815,0.0,C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O,1,2.815,459.93561131435854
7953,0.5737896122400172,0.7374919242059466,0.0230408361210633,0.2746939125712314,0.4497524597262758,0.0237243870493498,0.0110526874180916,0.0242207476739561,0.3488781155172832,0.3669282798926095,0.0550776857441565,1.0,0.5922119302685604,0.3572344872143769,0.2039013717241797,0.9499883026419724,0.0,0.5497574096107404,0.0209047969684452,0.0804105222609625,0.8558180001718056,0.0773828109341847,0.0249891807964685,0.1721502796204222,0.0794975898013985,0.0807619763381624,0.0348148753120294,0.487970865571435,0.1388924969342354,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,1,3.405641568,95.99999989934146
7954,0.5735140004736448,0.9400700599789432,0.0182782715414002,0.031331925601509,0.3992610641052424,0.0208265225705754,0.1359123612217201,0.0204950806203588,0.3468885643641054,0.3868618728037428,0.0855445351163567,1.0,0.579702698465463,0.3607897034441639,0.12473490526459,0.8464674425674018,0.0099489743934044,0.5361905440703802,0.0195937572960255,0.0264315859727644,0.8550183099612731,0.0063445084526332,0.0254462574058344,0.045374046967281,,0.0222143542724669,0.1745499537820006,0.4879909123092609,0.0893917227740467,CCCCS(=O)(=O)NC1CCCCC1,2,1.891504988,2816.0000017564666
7955,0.5815891993024735,0.7533921462525576,0.0300124705556325,0.3291475431982916,0.5008612687200776,0.024042987249096,0.0116498314729784,0.0300168061333208,0.3252489773624833,0.4283961462783952,9.134120781371808e-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-])ccc21,2,2.561722014,876.0000008692201
7956,0.5737412565476634,0.9412067289935656,0.0402106138284605,0.0315774530592275,0.5128591470990259,0.0562704109817062,0.1359127933296358,0.0338097541812775,0.3467867735398233,0.432753425238855,0.0351792721268034,1.0,0.677410730226226,0.3572527959730101,0.2396708523042953,0.8463987263208347,0.015812355888072,0.3763641625035071,0.0394928252006967,0.0507703348022055,0.8559840132432036,0.0317436222628042,0.0501480687867132,0.2161067620284132,0.0737315464015346,0.0263586548564031,0.1745499611673694,0.4879209500401815,0.0948347834804538,COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1,3,1.77740722,6251.000002932924
7957,0.5884684009249763,0.7101567132322382,0.0199568479186048,0.27024710614505,0.2919750110318114,0.0,0.1358644480163301,0.0110045183073104,0.3473048772403112,0.3266746975444101,0.0205244918101572,1.0,0.6464757528202014,0.3619664667881775,0.1614136626156138,0.8453272255274992,0.0,0.5676123316899501,0.0296330884861981,0.0249872344322208,0.7172748302190296,0.0,0.0238810338182802,,0.0048356959214902,0.0,0.1745121537995012,0.5302976782263745,0.4302471486834834,CC(C)=NNC(N)=S,0,3.432205337,48.49999999117385
7958,0.99814294245172,0.9768862772913394,0.0015360557414042,0.2336885085432079,0.529097662664615,0.1742347763786821,0.0092875263701706,0.0422280800118723,0.3526340151783405,0.5778037070397798,0.0712975976890944,1.0,0.6468380414039071,0.3586914212295225,0.2802874566764555,0.9573337168363412,0.047898438603345,0.616446008939866,0.0013936531312296,0.0530777646239325,0.998097792540571,0.0063445084526332,0.092035214272196,,,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+]1ccccc1,2,2.600723954,1158.9999989432351
7959,0.57410515406436,0.7410035825675478,0.0195609572636037,0.308319105298477,0.5265397100229444,0.0237243870493498,0.0115798668054215,0.0366814853103959,0.3488795503666468,0.348252649918104,0.0474637397507181,1.0,0.5377144798750503,0.3569698980088805,0.2073568669471124,0.9486970525307072,0.0,0.5275208075105151,0.0177475260860975,0.1626621909101128,0.8558186258826888,0.0409440733336262,0.0259661543336369,0.3087532114260422,0.0646336099031237,0.0289535618980966,0.034814871742364,0.4879711928004321,0.0951684648414931,O=C1CCc2cc(C(=O)CCCN3CC=C(c4ccccc4)CC3)ccc2N1,1,2.874463263,499.9999996151038
7960,0.5828946779691055,0.9390683704004198,0.0660028900017815,0.2593519229648164,0.4101422518057069,0.061038665095212,0.0058170152448512,0.0320394577610257,0.3468281859655789,0.7187991467894495,0.0275792187423198,1.0,0.7418396671375577,0.3619471355014121,0.2443159080085722,0.9729292376721732,0.0390757885227528,0.5521797486830234,0.0598839819687146,0.0,0.9955152150151844,0.0,0.0650615983152259,0.0182557251738753,,0.0,0.0350034520410505,0.4852327077474885,0.2501992351988716,O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],2,2.498460473,707.9999994244216
7961,0.5746764834255369,0.937469497989562,0.0104119242265286,0.2460382535546367,0.4657505636951213,0.0346731887198399,0.0075163497695167,0.0432630793417836,0.3491092318897579,0.3940051786333683,0.1231577830756742,1.0,0.4866237763016915,0.3607210724744134,0.1159878798378381,0.966914551249411,0.0,0.4130403982844393,0.0094466694204486,0.1123581395414466,0.8565491769996937,0.059353255565087,0.0201268688515853,0.1741926560470346,0.0541065839745919,0.0723987624906326,0.0348393259692691,0.487954189073267,0.0702278703251718,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,2,2.602749387,704.9999997964
7962,0.4423145736247593,0.7474566913347516,0.0215245749124091,0.1188475457399979,0.4849453617285953,0.0363584774466237,0.1356457903845669,0.0171051647851753,0.3472452577637915,0.4041748572522766,0.0531787773437739,1.0,0.5702464014358329,0.3569534112534999,0.2521932818394105,0.8492493284110058,0.0117990747112911,0.529103603659496,0.0286165837538837,0.0952613857512374,0.8558261165328711,0.0283974843189627,0.0241620917210844,0.2705062271053398,0.163322320358089,0.0104719470304945,0.1745017003768403,0.4879126480131777,0.0,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1S2,1,3.494697123,100.00000002549814
7963,0.5773823964264448,0.9412357254970948,0.0591737762030127,0.0315732539012416,0.5107890573523278,0.0679899123434873,0.1359127660626257,0.0501921092444852,0.3467618419330182,0.4492435799500848,0.0175316273635084,1.0,0.7663813086029745,0.35726467253907,0.2435628021194094,0.8463979893092438,0.0267196045658405,0.4086773532837119,0.0566979759702591,0.0,0.8566958023174052,0.0223336805018066,0.0765403139356043,0.0837029807218528,0.079828248546726,0.0084794420240837,0.1745499614453695,0.4878709222877863,0.2420616021813109,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,3,1.706285263,7500.0000073036
7964,0.5768645888623267,0.7560762218288668,0.0543043211464993,0.321495261571202,0.5336504458208242,0.0353011962482369,0.0109278600928879,0.0671509372615701,0.3491221235662073,0.4276278915389538,9.134120781371808e-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,3,1.899432756,5009.999994949243
7965,0.5739255330108819,0.938520395526399,0.0142876937389892,0.0229919373405326,0.446577500856616,0.0,0.6410742990904303,0.0255279304433474,0.3524389537806063,0.3151902045093805,0.1149023211258076,1.0,0.5371460166243266,0.3637665632179868,0.1455773217295491,0.4905304866454271,0.0250043709354383,0.5979726987338783,0.0129631292541441,0.0,0.5702577835888589,0.0164835164835164,0.0433393030320273,,,0.0918233430743692,0.1399509471449481,0.5358304786686212,0.2116735383133234,CC[Si]1(CC)N[Si](CC)(CC)N[Si](CC)(CC)N1,2,2.199107811,1920.0000020184511
7966,0.5755037113836605,0.737560481454959,0.0133098438211365,0.2892909237405815,0.4375734031104152,0.011719501361781,0.0109470525461079,0.0258725069857828,0.3527084080717629,0.3353300683073874,0.038263808228407,1.0,0.5372170670657707,0.3572462369776121,0.1641472939722799,0.9500429899322824,0.0,0.5071638831480949,0.0120759325443149,0.0861669425935053,0.8533599600395138,0.0103605389184842,0.0202195398477895,0.1366700087868161,0.0345428495674741,0.0155848804347312,0.0347525914405676,0.4882402934922182,0.1496059816377827,CCCOC(C1=NCCCN1)c1ccccc1,2,2.570219667,625.0000002049478
7967,0.4399879266272133,0.935418605277826,0.00730814149132,0.0260122059832039,0.3688458970763796,0.0219008117552745,0.6409743036419049,0.0280182793184813,0.3524253981638696,0.3915592155266681,0.0485782431483167,1.0,0.5891683894806555,0.3627449782136739,0.14573347475094,0.4905685516096879,0.0084974401027339,0.4702340519895979,0.0066306280418814,0.083530594095594,0.8535451666725256,0.0,0.0259461537251852,,,0.0,0.204001782934403,0.4882797866118591,0.0,CCO[Si](C)(CCCCl)OCC,2,1.884332628,2751.0000031294117
7968,0.5770581024599213,0.7317022994646772,0.0260060571270215,0.3484348390778946,0.4226503200978981,0.0238309007783555,0.0109486428906669,0.031198015373089,0.3253592600122212,0.4819885894222913,9.134120781371808e-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)c1ccccc1,0,3.848,30.825902732147817
7969,0.5732457364668069,0.7264467630376016,0.0250677962746689,0.1187192296458495,0.3145077729889899,0.0244962839219488,0.1356640434085577,0.0295059126273256,0.3473070687160982,0.4131721314690239,0.0184810815636996,1.0,0.6775642232992325,0.3619409024701163,0.1472090146043337,0.8490517001876797,0.0119220905913562,0.5841158047823942,0.031831324868447,0.0,0.8556552112563001,0.0,0.023040493954636,0.0277427029091172,0.0145070877644708,0.0,0.1745026029825341,0.4879529725916594,0.1197397559387606,CSCCC(N)C(=O)O,3,1.173769056,10000.999999515883
7970,0.5762260162726747,0.7456261383473052,0.0238840832162156,0.3119221021932187,0.5199712929515465,0.0243535917590549,0.0109161103399806,0.0631483254028627,0.3524353237883298,0.3530577301109418,0.0095658209163945,1.0,0.574818726322925,0.3574381529712507,0.1794987913903701,0.9509889488751544,0.0,0.3778305145182025,0.0216698694348161,0.1969430343587435,0.8535903967061271,0.0242137948171418,0.0406736160158655,0.1970825702484404,0.0224909746425996,0.023910046043917,0.0347607619633716,0.4881987055483184,0.1998460833058029,COc1ccccc1N1CCN(/C(=N/CCCO)Nc2ccccc2)CC1,1,2.867445095,499.99999987712056
7971,0.6024045664166577,0.9356568386617646,0.0286228943565787,0.2717634767768394,0.3678058742790121,0.0,0.0068232103164321,0.0112610087707952,0.3252275116884759,0.3457101032596842,0.0573039725219291,1.0,0.5686047385017109,0.3609715804233712,0.173905171045321,0.9689351126817888,0.0109957148125361,0.5053588286732686,0.02596936118245,0.0,0.7401064697253855,0.0,0.0241260056014979,,,0.0,0.0191539524958411,0.5251143547620939,0.3784393807981511,CC(C)(C#N)N=NC(C)(C)C#N,2,2.479805991,543.9999998303048
7972,0.5761068455126794,0.7270487291037263,0.0215245749124091,0.1191414984610953,0.4329178158809696,0.0355504021401366,0.1356751675560457,0.0600627542080687,0.3491051007721419,0.4922626532608845,0.0103079165089854,1.0,0.7271911566981965,0.3634516192325192,0.178605730846986,0.8490261407555842,0.006048062309157,0.4966907098598164,0.0377040642229844,0.1411784236275175,0.8568661401733363,0.0063445084526332,0.0525779310135653,0.017851288657504,0.0048356959214902,0.0099345612458998,0.1745115306588711,0.487669402365669,0.2301029142358269,CSC(C)=NOC(=O)N(C)SN1CCOCC1,1,3.425016895,105.00000006408926
7973,0.4424804185452362,0.74272189018003,0.0350402818741463,0.27657256392029,0.4132860086489255,0.0600828644959736,0.0080678625450086,0.0287975563860307,0.3471922734953225,0.403815938827806,0.038731355634728,1.0,0.585007456738263,0.3600009081318192,0.201230256369553,0.9630840607929104,0.0348941998372978,0.5205110448961172,0.0317918140837987,0.0842686046560849,0.8561744035722237,0.0154075728370171,0.0288837567695778,0.1100105771195696,0.1035216651109652,0.0090689721554932,0.034855323191451,0.4878945349502366,0.0,CCC(=O)C1C(=O)CC(C(=O)O)CC1=O,2,1.627777422,4999.999998302721
7974,0.5735978859820674,0.936590892720302,0.0127714325303351,0.260078517602884,0.4034113605898817,0.0126340903972739,0.0660272857934055,0.0184566802541632,0.3546957733028055,0.3143564838410785,0.0273051373346444,1.0,0.6019097997722426,0.3572025073832853,0.1980376702232602,0.9497013082703928,0.0055595223406923,0.6125162647397369,0.0115874355704818,0.0219728006738215,0.712174555334588,0.0232456601280264,0.0183894412818991,0.090748093934562,0.0048356959214902,0.0196494396702353,0.204001783791883,0.4883122049562994,0.0891467924560035,OC1(c2ccc(Cl)cc2)CCNCC1,1,2.6582514930000003,465.00000013302866
7975,0.5761972139822651,0.7613240149370687,0.0686909875492388,0.1140736680197164,0.5390569791296618,0.0837710731114353,0.1358801422531552,0.0762229752443485,0.3468393159168071,0.4456296954643519,0.0271527930081267,1.0,0.7819993995541592,0.3587555448931199,0.2527777069439822,0.8451083060961481,0.0349079287425977,0.4150409537771342,0.0815538514035307,0.1033744516914316,0.8568032770885777,0.0993520480548406,0.0885626496045127,0.1056076410538475,0.204675667006758,0.0955818070392029,0.1745175834167057,0.4876918728363072,0.209241919145288,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,3,1.357433595,20000.00001617699
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