,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
0,0.4422699608757443,0.70947021988104,0.0104119242265286,0.2805565871740544,0.3395847659758088,0.0235816948864559,0.0068414826071867,0.0122672651412479,0.3491408349639406,0.3918628715289325,0.0666872473541497,1.0,0.499055807033069,0.3611604347651893,0.1308306214778949,0.9691403104089604,0.0,0.4121214657930732,0.0094466694204486,0.0280895348853616,0.8565463067465507,0.0125062767852494,0.0124446189109907,0.0623803550222675,0.0072535438822354,0.0143049456707405,0.0348392713918547,0.4879544092517446,0.0,CCCCC1CCC(=O)O1,2,1.5094408119999998,4399.999996393671
1,0.5751906415336367,0.7362233936552556,0.039276311882658,0.2899622528126537,0.4527561422652453,0.0828564840759424,0.0066260641525173,0.0357390080801312,0.3488690921780372,0.567307043174941,0.0589715070170204,1.0,0.6494537751116709,0.3612510239186409,0.1908585823804875,0.9694020183603445,0.0300049265731867,0.4493989906134485,0.0356351358632208,0.0864687381386102,0.8580156361533415,0.0238761774434119,0.050259878986582,0.0398385064580387,0.0587513941685041,0.0149018418688497,0.0349041242026849,0.4876161299553285,0.0716342364898199,CC(OC(=O)ON1C(=O)CCC1=O)OC(=O)C(C)C,2,2.375848026,1149.9999992883013
2,0.5742494483460472,0.7582311795195442,0.0233892198974643,0.2860418996396174,0.5886017086660912,0.0471633897729119,0.0129328894796958,0.0750912034795896,0.3488820798380654,0.4072312178087381,0.0379892600421372,1.0,0.5388931963262856,0.3558514680577856,0.2020352195229172,0.9432219480758264,0.0,0.4117900411831642,0.0212208832456313,0.1717903167317382,0.8568408826593026,0.0530061375931575,0.0397780098497035,0.412115998918409,0.1133166046854353,0.0334466764910774,0.0348579956238961,0.4878635274132075,0.0694805478895552,CC(C(=O)OCCN1CCN(CCOC(=O)C(C)c2cccc3ccccc23)CC1)c1cccc2ccccc12,3,1.987044318,5550.000000474237
3,0.5748950813719065,0.9377884781189316,0.0190225459728023,0.2522815910105361,0.5582621144054094,0.0235816948864559,0.0111403533591826,0.0696902759368944,0.3490870892774227,0.4640274253499503,0.1330998101905761,1.0,0.5162589303131242,0.3571305539493153,0.1342642273196286,0.9494768861850594,0.0,0.4618603363540146,0.0172590291122645,0.1366654931680747,0.8566182343430206,0.1057090941259694,0.0407608938615119,0.1641298032293414,0.0531290427330158,0.0769131111315583,0.0348395362378639,0.4879534821046872,0.1556714522906353,CCCN(CCC)CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0,4.4126259480000005,18.280000005973207
4,0.4394281426255639,0.7394824605959414,0.008008867950672,0.3004404054559933,0.4102174098120268,0.0126340903972739,0.0109707063188043,0.0052246875684245,0.3526668195054077,0.3298833241620206,0.0766292744690516,1.0,0.4353841900332044,0.3572311355156221,0.1384816469775592,0.9499242679567564,0.0,0.6148524178488457,0.0072663924857671,0.0,0.7122061195912426,0.0125062767852494,0.005877167824522,0.0949653661490683,0.0145070877644708,0.0060459814369954,0.0347353999411798,0.4883121918042101,0.0,CCCCCCCCc1ccccc1O,2,1.867402242,2799.9999998499843
5,0.4404414130596723,0.936589375394073,0.0109622122369801,0.2648143364536942,0.5034047620117302,0.0345461270604214,0.3191788353548208,0.0198042960824832,0.3524212595796743,0.6844955419369487,0.1464681111720209,1.0,0.4991511617985084,0.3271645496283435,0.1379222109281588,0.5152998371372693,0.0072669299105885,0.3659711669724494,0.0099459420628221,0.0534067404008014,0.8548154597294256,0.0132215227408378,0.0272681421326007,0.0632396870603325,0.0670152553326474,0.0045344860777466,0.0347994427583539,0.4882797200716283,0.0,Cc1cc(C(C)(C)C)c(OB(OC(C)C)OC(C)C)c(C(C)(C)C)c1,3,1.825995017,5199.999997872682
6,0.5959769459525781,0.7633728655972689,0.0194184366278033,0.2955399509115805,0.4853860802066023,0.011719501361781,0.0660693291056208,0.0212451319829292,0.3252485813093322,0.4522159548017603,0.0381721365734523,1.0,0.7132412243732847,0.3565895527231005,0.2735647443674667,0.9468220201165892,0.0,0.3960398489558693,0.0176182180636123,0.0832601366526176,0.8557242684554719,0.0603292545972537,0.0462994690403948,0.1710923846241144,0.0803187759551967,0.0280050277809775,0.2040105799711383,0.4880079578863482,0.1869228927427877,C#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl,3,1.654104635,7499.999999848631
7,0.574199710208154,0.7518585556492495,0.0195609572636037,0.1184376981473371,0.4557353469607397,0.0237243870493498,0.1356454062155505,0.0298986399256642,0.3488765783090547,0.3789477838227172,0.0103079165089854,1.0,0.7280803725929581,0.3572029087552863,0.256207964173744,0.8493299879007975,0.0,0.5160160179883128,0.0268350065551983,0.0574129649477904,0.8558238446603441,0.0400691696122403,0.0379444308657438,0.1203184219148781,0.0717387012358108,0.0470812457403568,0.2040017880709294,0.4879708777088931,0.1356756803772633,Cc1cccc(Cl)c1NC(=O)C=C1SCC(=O)N1C,2,2.342099399,1349.9999988861962
8,0.4428045237308964,0.9376478779163384,0.0220748629228607,0.0310053071776234,0.3992312400429033,0.0457856935472754,0.1357380236037587,0.0111796603099718,0.3504882327643203,0.5734441921929236,0.0295314241124171,0.8183863909084491,0.6313859084360176,0.3574632362566373,0.1919569748333934,0.8697150286170522,0.007764696462892,0.4693672369790619,0.0235520195398789,0.0,0.8547331681529324,0.0063445084526332,0.031766414851599,0.0419789828828799,0.0036267719411177,0.0069812980203296,0.1650834072548246,0.4881069214009851,0.0,CC(C)OP(=O)(O)Oc1ccccc1,3,1.334758022,10001.000008343646
9,0.5742108946736566,0.941548951780291,0.0468576179259288,0.0315059467565056,0.4380589338110415,0.0416530451411508,0.1359584958388751,0.0238227056650439,0.3454504181948942,0.4337992475921633,0.0145387629168595,1.0,0.8992323704725673,0.3574434952100492,0.2865007699023731,0.8462989658168735,0.0247571351554202,0.5458974818165581,0.0485336111061223,0.0,0.8553301914403675,0.0309080689853293,0.062244283212355,0.0825005609803619,0.0479013483916122,0.0163154264870529,0.2040017899889932,0.4878883162201248,0.2104678530995186,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,2,2.034511783,2750.0000020573966
10,0.3460837941169854,0.967636053873554,0.0,0.2257150129981165,0.4197605955270631,0.0,0.2091794331578416,0.0196856618583386,0.3525849437186447,0.3678811610263542,0.0303445898024061,1.0,0.6881630635016277,0.3589500984728417,0.4315707099769819,0.9575568964427876,0.0139772912511046,0.6646590808494969,0.0,0.0233178474462912,0.6057916977814765,0.1830548628881668,0.0406762860754751,0.0379734386122595,0.0239506741958061,0.129903290430878,0.5908965428630681,0.7882999627298162,0.0,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,3,1.59517714,10000.999988964777
11,0.4399124626866544,0.7072391812341725,0.00365407074566,0.116542041733364,0.3394070854642911,0.011719501361781,0.1356452003876198,0.0175436268074647,0.352668349941012,0.264240136241378,0.0647159577632119,1.0,0.5127540137280017,0.3613890439978492,0.1275391819863604,0.8493691169344052,0.0,0.5054723849788738,0.0124027944900414,0.0518707072745387,0.8533575911994747,0.0125062767852494,0.0132419773405486,0.0508803414741729,0.0072535438822354,0.0181379443109865,0.1745016935087645,0.4882404476199038,0.0,CCC[C@H]1CCO[C@@H](C)S1,2,1.903854757,2000.00000119872
12,0.4426960015100671,0.7087146322623002,0.0281319899443773,0.3221304478843415,0.4183754427323555,0.0706023924964739,0.0085824873753121,0.0532207067601438,0.3488618910084916,0.4337903758655697,9.134120781371808e-05,1.0,0.5756459485876599,0.3593533048025318,0.1610993928089532,0.9601411803184812,0.0118500928581839,0.4161522313433838,0.0255239668827786,0.1153694983508533,0.8568907196962345,0.0,0.0370485821340509,0.0580784370537536,0.0048356959214902,0.0,0.0348651644326698,0.4878635209007828,0.0,COCCOC(=O)/C=C\C(=O)OCCOC,2,1.842,3341.3507142551134
13,0.5739490392571647,0.7060793893070243,0.0273600031671252,0.3891482652234846,0.1611874666934929,0.0118621935246749,0.000434537083457,0.0061593388539178,0.3456152977630563,0.3956566544374952,9.134120781371808e-05,1.0,0.6819447711684015,0.3666930460727133,0.1194876081435035,0.9957829485857936,0.0059863973747327,0.5870454000064576,0.0248235484276503,0.0,0.8556418479494364,0.0,0.0161680122520539,,,0.0,0.0348052454932585,0.4880203538794492,0.5072213483216877,NC(N)=O,3,0.7785129759999999,10000.999990361946
14,0.5818610213394992,0.9412266533539764,0.053849046893248,0.0316888463520132,0.5109874274712704,0.0451881100194175,0.1360019843379207,0.0444055230878474,0.3464680405808302,0.503217828882862,0.0466971620818418,1.0,0.740055887156748,0.3574001868238463,0.1960272475328731,0.8460307547900153,0.0464842695872451,0.4926225497252744,0.0587669043300227,0.1103412035345119,0.9953585406678866,0.0109013470455134,0.0755426612830315,0.114405388191972,0.0512502846513989,0.0045344860777466,0.1745595063929309,0.4852275402298796,0.1972031275065863,CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N=S(C)C)cc1[N+](=O)[O-],2,2.0649775480000003,3500.000000569851
15,0.5911847120181626,0.7283028704336874,0.0180367782418496,0.3599549962164015,0.3394917832241123,0.0,0.0092839302481636,0.0122251909210385,0.3418154452942153,0.3326825067544547,9.134120781371808e-05,1.0,0.6778352537054728,0.3586569078176601,0.2179518565899255,0.9572236783441522,0.0,0.5402678227613078,0.0163646486234083,0.0579415382563476,0.8586006000606504,0.0051802694592421,0.0253159586647775,0.0329918196889288,,0.0054076901935295,0.0349000425930484,0.485876977155259,0.3698630745713578,CN(N=O)c1cccnc1,0,4.137170479,9.999999992546934
16,0.5742223760617053,0.7408609321239429,0.002565371444407,0.2803567335792282,0.4998275203214181,0.0,0.0113690085437251,0.0375874127441265,0.3524658694710774,0.3072428826046086,0.0578631915832049,1.0,0.4578751225825699,0.3570805523407573,0.1650048284255362,0.9492349294432546,0.0,0.4747861990708844,0.0023275444047341,0.0799442388274233,0.7130852296961019,0.0414101457359807,0.0145912776482605,0.2430619398648371,0.0387730376799495,0.0381900193934005,0.0175146261567159,0.5355377130059213,0.1144390449349553,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,2,2.788365029,524.9999999198518
17,0.5760509947139603,0.7582236859426638,0.0233140006730141,0.1179912566775223,0.4829689067992355,0.0364649911756295,0.1356451423903714,0.0351544857332034,0.3491252858153858,0.3689628842698017,0.0773713700616424,1.0,0.5765480317170025,0.3583051239073974,0.1588508765677873,0.8493940415774334,0.0,0.4623178094010238,0.030240117813976,0.0561790697707233,0.8556665878403593,0.0205878422962592,0.0316566727076323,0.2128286112662315,0.1035216651109652,0.0463303505301184,0.1745016979078235,0.4877251751183251,0.0568347050514335,CCCC(=NOCC)C1=C(O)CC(C2CCCSC2)CC1=O,2,1.91702008,3939.9999955007074
18,0.4422702117467294,0.7396723513752812,0.0104119242265286,0.2562699450529953,0.3812346562528278,0.0235816948864559,0.0086803134140694,0.0122672651412479,0.3491643551155165,0.3912900733947478,0.0564706720529779,1.0,0.5049266387897957,0.360445843236462,0.1645064626618718,0.9656627338868032,0.0,0.4122909291024985,0.0094466694204486,0.0280895348853616,0.8565466689464923,0.0693483364451782,0.0126768262274075,0.155144273746961,0.0823457121221682,0.0802811104297477,0.0348392810030425,0.4879543798761299,0.0,O=C1CC2CC(O1)C1CCCC21,2,2.332,773.8972046538626
19,0.9965232029429714,0.9361524147486322,0.0113541439854312,0.2758439001693306,0.4386921848738424,0.032587057488373,0.066176848327544,0.0101390340728975,0.3529959437989751,0.501290900026191,0.009205005846731,1.0,0.7859416198997943,0.3573538368168458,0.4651671980139515,0.9501883957411602,0.0119117249191058,0.5756825845322057,0.0103015391246565,0.0,0.9966166514598128,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.204028198859026,0.4131886191625373,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1,0,6.112492392,0.2500000000407223
20,0.5745825582757631,0.9354212125993704,0.0,0.2556602063432128,0.5069784152549878,0.011091493833384,0.0073461284303103,0.0315667794509124,0.3524254231372969,0.3508214152437655,0.2012817018657847,1.0,0.384294961948734,0.3611638221008062,0.0858968841773157,0.9692295918137718,0.0,0.5218570155338824,0.0,0.0,0.5710464806474399,0.0,0.007669409544381,,,0.0,0.0175543978739491,0.5354555590849623,0.0555239975741131,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC,1,3.193777625,236.00000001490298
21,0.6089415249980286,0.7677983288011362,0.0386230923019062,0.2961898183340981,0.4791458148569516,0.0109284999221816,0.0660273945239854,0.0259494330798012,0.3491304042791013,0.4481664581890648,9.134120781371808e-05,1.0,0.7383308621225828,0.35634003247234,0.3496571303425019,0.9453225859194632,0.0,0.3937904966994417,0.0350424740934968,0.0514484341479737,0.8559238013937894,0.0484970214797428,0.0523864580202761,0.1691673785528275,0.171172619647133,0.0144279380322858,0.2040017867036203,0.4879677649843502,0.300133654129975,O=c1c2cccnc2oc2c(Cl)cc(-c3nn[nH]n3)cc12,3,1.476609985,10001.00000346109
22,0.5816586896775415,0.7060793893070243,0.0170787228567469,0.3828505410539764,0.1611874666934929,0.012180793724421,8.570314584155359e-05,0.0121638630810325,0.3456152977630561,0.4999567266106652,9.134120781371808e-05,1.0,0.717940151628265,0.3672568700346461,0.1508535541369497,0.9993940239273286,0.0048868076169572,0.5087775042434404,0.0154954113611465,0.0215382898916648,0.9951999784597352,0.0,0.0169787907583816,,,0.0,0.0349586190556554,0.4852875082647458,0.2917641738698967,C[N+](=O)[O-],2,1.609812892,1499.000000340134
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97,0.4408344012497966,0.9356432022526636,0.025843741958471,0.2540208565898339,0.4763641389685097,0.0703170081706861,0.0074959558196929,0.078682983606234,0.3527304564498847,0.3333986101982548,0.0468031931243459,1.0,0.5367764261123579,0.3604896766786185,0.139930254511925,0.9658296996234812,0.0,0.496510408867051,0.023447854743988,0.0236892679203112,0.8541222247279755,0.013458734850457,0.0387132775298553,0.0934833160585999,0.0054401579116765,0.0222143542724669,0.0348018605000172,0.4881899929982037,0.0,CCC(COCC1CO1)(COCC1CO1)COCC1CO1,2,1.949311016,3398.00000362244
98,0.5745471866798593,0.739650911275019,0.0128031037827352,0.2928123859744162,0.433653058191348,0.0118621935246749,0.0660856080544929,0.0248529668182516,0.3490949728654686,0.391744773519676,0.0292568759261472,1.0,0.6547314070412283,0.3574460757843926,0.2066428312011295,0.950766675534709,0.0,0.5156594900823018,0.0116161706865896,0.0843445057924737,0.8556556425837741,0.0161929921688284,0.0311253521681344,0.0986713146796301,0.0349164124699611,0.0052359735152472,0.2040106037713436,0.4880204690004467,0.1507185677755397,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2,2.398222603,1099.9999998399917
99,0.4394278403105676,0.739479629122846,0.008008867950672,0.3077677915417361,0.3565234211796031,0.0126340903972739,0.0109606189366548,0.0052246875684245,0.3526674999850581,0.3297041652442145,0.038731355634728,1.0,0.460981492267459,0.3572310845817122,0.1594635129772204,0.9499240218525696,0.0,0.6148515818912461,0.0072663924857671,0.0,0.7122058575524461,0.0125062767852494,0.0058676476634694,0.0888535181043874,0.0145070877644708,0.0060459814369954,0.0347353901602437,0.4883122256595342,0.0,CCCCc1ccccc1O,2,2.374641391,633.9999997214098
100,0.574298620189609,0.7399059147051886,0.0062194421900671,0.3061035275539924,0.511801364662368,0.011719501361781,0.0116126682179004,0.0568522323393312,0.3548416258952277,0.3397702643461274,0.0190403006249754,1.0,0.5007647990724393,0.3568527554166478,0.1744545981540484,0.9481030057045772,0.0,0.3804788417729595,0.0056428584256748,0.1388656266505999,0.8536015101436748,0.0292113241563668,0.0211128150701291,0.185244979939737,0.0190096627068851,0.023910046043917,0.0347526597495182,0.4882401956940434,0.1036249758380709,CN1CCN(CCCCOc2ccccc2C=Cc2ccccc2)CC1,2,2.182967621,2299.9999981416686
101,0.6057677557429602,0.7305301655078125,0.021481026940359,0.3464681338917899,0.4118697604212036,0.0235816948864559,0.0109162397489842,0.0325962518976691,0.3490250122672748,0.4200099940286004,9.134120781371808e-05,1.0,0.6475142568860818,0.3572459239150734,0.1934751128207452,0.9500520048461132,0.0,0.4098113526005572,0.0194895925001346,0.0616637058756298,0.8565217885161404,0.0094099417609976,0.0317449365954008,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.034840637989051,0.487950265483009,0.2483517017328722,COC(=O)c1cccc(N=NN(C)C)c1,1,3.538307664,59.99999995920589
102,0.4423574658589966,0.9388478627346027,0.0251786456580692,0.2446383821557231,0.4605178558404914,0.0480779788084048,0.0100993698196582,0.0294459814003995,0.3485214110494296,0.4167517967362751,0.0480128361232578,1.0,0.5380545884154228,0.3586389526101823,0.1927782342227932,0.9567697521297428,0.0232326253341827,0.4170957902412118,0.0228444173057236,0.0243809785274503,0.8566113310550943,0.0788445679260838,0.0243878228595272,0.1139042468950995,0.1718941801744906,0.0446091565995328,0.0348460625237167,0.4879103627106831,0.0,C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12,1,3.3218965560000004,125.00000002496343
103,0.602402319689576,0.7281269570552844,0.0110691027138304,0.228992194224893,0.4460327799499952,0.0,0.2091795420333011,0.0143113477691795,0.352952623874064,0.3363105634204361,9.134120781371808e-05,1.0,0.5923076936986608,0.3574269981698563,0.2443302171799349,0.950700575627799,0.0,0.4637655075550501,0.010042923079686,0.1061117006653696,0.7400909024573807,0.021916218546247,0.0261503891889666,0.1420215849288971,0.0215683802248714,0.012091962873991,0.5908965429496309,0.5251143174426324,0.2122364703151372,CN(C)c1ccc(N=Nc2cccc(Br)c2)cc1,3,1.483102933,10001.000006928509
104,0.5744274737951442,0.7358274924692867,0.025099467527069,0.3241915573038922,0.4113429339382142,0.0237243870493498,0.0109386261968114,0.0237000602608346,0.3472916009501282,0.4000165650167916,0.0197823962175663,1.0,0.6117310944836437,0.3572491774180254,0.190038111946487,0.950057243773162,0.0059863973747327,0.5364119610307091,0.022772579515454,0.0286317194552897,0.8558435855431152,0.0063445084526332,0.0241409844958348,0.0965317691442501,0.017271424783737,0.0069812980203296,0.0348150446850753,0.4879712276233702,0.158705538137248,CCN(C(N)=O)C(=O)Cc1ccccc1,2,1.999884201,2062.999998907999
105,0.5751638795403784,0.7411780340755914,0.026924523446624,0.1126878136436871,0.4155814588658933,0.0118621935246749,0.1358733846961429,0.0171798908734268,0.3490294561744428,0.3364451022428124,0.057121095990614,1.0,0.6576440327320513,0.3599692489249325,0.186446232505225,0.8450711607037477,0.0,0.549326896779428,0.0345719365672311,0.103946989982919,0.855641979421207,0.0365651943486784,0.0317945945192058,0.1077096829604969,0.0531290427330158,0.0407851464259016,0.1745125502134015,0.4880207435804743,0.242020639372828,CCC(=O)NC1CCc2nc(N)sc2C1,2,1.91330337,2750.9999985168415
106,0.9965233349861224,0.9361830024825112,0.0155149547694926,0.1126365144762136,0.4651268508565552,0.056168752374829,0.1358738086185821,0.0111350861614283,0.349101552851014,0.4935442033400045,0.0189540337415817,1.0,0.8508944679644453,0.3572750633426532,0.3267575248476509,0.8450647785744799,0.0225482482903944,0.4210098001794627,0.0242201109893859,0.0,0.9966177126976202,0.0389267228424955,0.0486642133779296,0.0905179338438259,0.0586042165137669,0.0387802403156592,0.2040017931373769,0.4131884288279476,0.0627241986282201,O=C(OCc1ccccc1)c1sc(Cl)nc1C(F)(F)F,3,1.807622785,5009.999999084495
107,0.5741870568617087,0.7611157114645428,0.0446287535382727,0.1172488541864644,0.4997654053309267,0.0482206709712987,0.1356451979914281,0.0516182279716554,0.3472254806307061,0.4413039154982521,0.0550170130725935,1.0,0.6875079379080924,0.3580407472869056,0.2164700086939346,0.8493890271429266,0.0296458977429559,0.5283060822955065,0.0495788509545446,0.0251673370741379,0.8560077724489051,0.0932516254912574,0.0500809732610823,0.1421516801942001,0.1715436885241941,0.087515610409396,0.1745016996390819,0.4879009124746065,0.157447377659165,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,3,1.61391889,8500.000006707804
108,0.4413975658594542,0.7078236168640933,0.0067578534808685,0.3116326248422756,0.2924617834393019,0.0118621935246749,0.006795927569856,0.0059087712177403,0.3491315204871862,0.2867075246895793,0.0584224106444807,1.0,0.4455320945244301,0.3611367535195612,0.103669916082806,0.9687905445935427,0.0,0.5202443019314726,0.0061313553995079,0.0561790697707233,0.8556367204893033,0.0,0.0057334072379797,0.0365114503477506,,0.0,0.0348050275594623,0.4880212260570378,0.0,CCCC(=O)CCC,2,1.485911635,3729.9999961898225
109,0.5750744212667016,0.938920178638192,0.0410538609236129,0.2569007634542062,0.6154636510203346,0.0482206709712987,0.0122564186291967,0.0639868446653569,0.3488713184948633,0.3898379580405375,0.0083561779174827,1.0,0.5758842117030392,0.3567999766667941,0.2465304193385789,0.9478892289534616,0.0349190169641567,0.4915316965210758,0.0372478942547727,0.1920428578458185,0.8560241926319084,0.1488008190418316,0.0513690119952604,0.7028934636643851,0.4364998088397189,0.1072135647278313,0.034827878667163,0.4879706113959191,0.1151027407144279,CN(C)C(=O)CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O,0,5.004894564,5.900000004693232
110,0.4422712467964416,0.707832012331043,0.0104119242265286,0.2979800599769239,0.4900444262794623,0.0235816948864559,0.0074766422279138,0.0127756549743119,0.3491183902304517,0.3897542902798042,0.191065126564613,1.0,0.4219174326533594,0.3608992596302675,0.1005285666929684,0.9679072627996134,0.0,0.4102410689678001,0.0094466694204486,0.0280895348853616,0.8565184095300407,0.0,0.0123804570058711,0.0412961679591593,,0.0,0.034839325766005,0.4879541927284496,0.0,CCCCCCCCCCCCCCCCCC(=O)OCCCC,3,1.532191016,10000.999989348355
111,0.5736653848185511,0.9603375526805278,0.0365882143352006,0.0313034959385403,0.4780052423336002,0.0320905086442613,0.1359682710696044,0.013174307200049,0.3457619953336273,0.467132365836765,0.0237335028272848,1.0,0.7143895353339551,0.3572062999629814,0.2574137063032212,0.8455853304506286,0.0142149334958794,0.5690550601416786,0.0452937267649646,0.0706362332470274,0.8550260262707281,0.0659942892850377,0.0437620868767374,0.1594406703870456,0.0421495058829115,0.0592557202829015,0.1745550482906633,0.4879631282444867,0.1144984026477603,Cc1ccc2c(c1)SC(c1ccc(N)cc1)(S(=O)(=O)O)N2,3,1.809439846,5000.000003269936
112,0.4400613614938002,0.705429492179544,0.019671806647004,0.2797511859474261,0.3708690543713454,0.0369876821563288,0.0071668971012094,0.0360852126161127,0.3526115857992085,0.3181423316615353,0.0654776043552378,1.0,0.5048191033865701,0.3608016859671426,0.1143505040082547,0.9673910365615512,0.0060587090966886,0.4977085580005478,0.0178480989924749,0.0,0.8533583273521994,0.0063445084526332,0.0180703851345947,0.0748131023621866,0.0048356959214902,0.0222143542724669,0.0347631106812789,0.4882069955158865,0.0,OCC(O)COC1CCCCC1,2,1.801657272,2751.0000001394596
113,0.5740546513170719,0.9370500658714828,0.0264613313802727,0.1166995272422695,0.5140942433409639,0.0480779788084048,0.1356453839327228,0.0446927704848177,0.3472545727383046,0.4269989825252462,0.0920816314379659,1.0,0.6503265905843193,0.3574603106323478,0.2059031748551472,0.8493654382418537,0.0221934390288015,0.3942805898505228,0.0330956699771914,0.0427398707829091,0.8558816717873259,0.0639775792610833,0.0440493445094709,0.165329926160027,0.0377642063739026,0.0982879941782679,0.2040017908416745,0.4879094216400794,0.053312081183602,CC1(C)SCN(C(=O)C2(Oc3ccc(Cl)cc3)CCCCC2)C1C(=O)O,2,1.961310877,4349.999995948035
114,0.4422868244600979,0.7302599916060729,0.0307844573328846,0.2956953025892443,0.3725370403976996,0.0493562133665489,0.3192039397474364,0.0286122638322067,0.3473245381965998,0.5011030339778926,9.134120781371808e-05,1.0,0.6851781912092504,0.3269200248061693,0.2708289296142969,0.5149272986603398,0.012990660105427,0.5859569061118568,0.0279305328568093,0.0,0.8556589958116296,0.0084593446035109,0.0293722688064268,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348423608562969,0.4879328617712871,0.0,O=C(O)c1ccc(B(O)O)cc1,2,1.742832448,3000.000001419926
115,0.5816035690035644,0.7168113119276756,0.0329895682812407,0.1140415285750993,0.4699100246828886,0.012180793724421,0.1358801961315617,0.0488355801989465,0.3472810967030535,0.5173508834824777,0.0182375323608216,1.0,0.7015168217222544,0.3605537091880683,0.180584962336391,0.8450826061355302,0.0048868076169572,0.5241599623544229,0.049162191770981,0.1619664337186267,0.995200947059345,0.0145902112202397,0.0576469414954276,0.074544123013351,0.0095048313534425,0.0243346058708828,0.1745175744060234,0.4852881970256166,0.2954047198401709,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,2,2.302167444,1653.0000003139558
116,0.4422705287821726,0.729584568835532,0.0227755893822126,0.3487790346951738,0.339655642293069,0.0371303743192227,0.0109136956957088,0.0164210811358595,0.3473602658162273,0.4226548486216134,9.134120781371808e-05,1.0,0.5865663446288144,0.3572536863422469,0.2499457298198269,0.950010429758189,0.0059250464290919,0.5870590272048088,0.0206641403710421,0.0,0.8556587479987915,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348400953341411,0.4879409447832717,0.0,O=C(O)c1ccc(O)cc1,2,1.45793724,4811.999995774189
117,0.5747643611225512,0.7412983576586286,0.0131435697460361,0.2862356357215131,0.4270339796687542,0.0118621935246749,0.0660663941124105,0.0287491326618273,0.3491464654189569,0.3770785819936398,0.0381721365734523,1.0,0.6893576500583604,0.3582565662347715,0.2435433367727594,0.9549854451891634,0.0,0.5024751453122722,0.0119250731847488,0.0794020542574952,0.8556559232837067,0.0426246965094629,0.031219813313741,0.1225980749011738,0.0573109837035973,0.0466199686175364,0.2040105752886223,0.4880207742215294,0.1604405080283817,CCN(C(=O)c1cc(Cl)nc(Cl)c1)C1CC1,1,3.5214331480000003,78.00000001110297
118,0.5760956119149141,0.7265439714922665,0.0281082365050772,0.1184605046328323,0.4067304488430359,0.0356930943030305,0.1356452178304478,0.0494341159424667,0.3488473191784604,0.4818416447060741,0.0103079165089854,1.0,0.7156339330639077,0.3634514840291691,0.1679104756991292,0.8493750850637717,0.006048062309157,0.4902265453156152,0.0345898960147985,0.0924955588134447,0.8568895555036224,0.0,0.0437446412457218,0.017975128871139,0.011514283189158,0.0,0.1745016963717576,0.4876654701117977,0.2411851324112034,CNC(=O)O/N=C(/C)SCC(=O)N(C)C,0,4.377,9.792683265221417
119,0.3460117493378098,0.7668931295220998,0.0,0.288884601117896,0.5203497072884588,0.0,0.0663687256556648,6.257541731269304e-05,0.3542850960439351,0.369168396773098,9.134120781371808e-05,1.0,0.5455848542237022,0.3564505364841057,0.4824699318894357,0.9458079719416522,0.0,0.5996126675907023,0.0,0.0949890471621446,0.6100804806423212,0.0515115962038803,0.0528798815543698,0.2457438469133504,0.3282069125718437,0.0129959522919286,0.2040721476326867,0.7844354504050526,0.0,Clc1cc(Cl)c(Cl)c(-c2cc(Cl)c(-c3cc(Cl)c(Cl)c(Cl)c3)c(Cl)c2Cl)c1,3,1.7326035969999998,10001.000003044901
120,0.3449269158051926,0.7107926915586079,0.0,0.2896055868724677,0.2677615743295912,0.0,0.0661139964398656,0.011950590455684,0.3524159835821212,0.2894226968419899,9.134120781371808e-05,1.0,0.6057949871804893,0.35940774143063,0.2946054746408446,0.9600906895864242,0.0,0.6675104333348374,0.0,0.047738617101573,0.5750358464442491,0.0,0.0169228650279035,0.0307370380080616,,0.0,0.204019364847919,0.7891156556646686,0.0,ClC/C=C(/Cl)CCl,1,2.852,224.18443538984593
121,0.5732557547171224,0.7069649824460097,0.0170589283239969,0.2987752344947667,0.4898935160001327,0.0118621935246749,0.0089727442033555,0.006034055035829,0.3473315219811295,0.3341327176980123,0.1808485512634412,1.0,0.4361602183006738,0.3591371935086059,0.1047787582051646,0.9592939739065884,0.0,0.552888636410424,0.0154774519135791,0.0280895348853616,0.855640140463864,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.0348051827825364,0.4880206429180893,0.0440674649460209,CCCCCCCCC=CCCCCCCCCCCCC(N)=O,2,2.033542125,3124.999998655526
122,0.4430501119636598,0.9585468623562688,0.0559631029909538,0.0312682648430629,0.5415290180277565,0.095692850426666,0.1357457350965304,0.0504837694133221,0.3487831977086195,0.5317472136849457,0.1041176187821522,0.779098797897358,0.5874385719824754,0.3579691368804428,0.1739308740350199,0.869607529129342,0.0370560308937633,0.5261011617277012,0.0542985937752554,0.0517788028056728,0.855887112133415,0.0981666160878591,0.0537614395154438,0.2607143780484655,0.0996119842591202,0.0762360671098473,0.1650846349461906,0.4879546686193796,0.0,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O,3,1.860529457,6099.999993862117
123,0.575163091121462,0.7723905199715492,0.0019517409291553,0.3195160086796823,0.419846996572526,0.0,0.0123531714679447,0.0046793881286322,0.3527265510989262,0.3555868424372623,0.0199652727488814,1.0,0.462014138965208,0.3560908960480362,0.2301888684476089,0.9443945144902268,0.0,0.4434483894621589,0.0017708015301449,0.1240270156393959,0.7172652907932853,0.0603834039790976,0.007421131351025,0.1909645587474693,0.0615483608011545,0.0304433453313694,0.0176116336441573,0.5353171962789363,0.093126011812889,CCn1c2ccccc2c2ccccc21,3,1.4946749069999998,6250.99999795385
124,0.574045069963627,0.937958347207346,0.0153486806943922,0.2568034189759273,0.4964398737099345,0.0353011962482369,0.0111108140185421,0.0509344857298033,0.3491400067900761,0.4023994633282777,0.0664126991678798,1.0,0.5186411340249919,0.3571633735555826,0.1485446139303984,0.9496328082030424,0.0053748415262029,0.4140968232156081,0.0139257556437563,0.0286317194552897,0.856540401074433,0.0279524919162462,0.0262007944224181,0.1120329326507083,0.0072535438822354,0.0341882144868094,0.0348414132846082,0.4879391627620557,0.0548603331458308,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,1,3.346968115,150.00000005557763
125,0.5742275725438797,0.9390524671546976,0.0297986896019319,0.2515269742323112,0.4256128966142165,0.0355865805740247,0.0093004817088242,0.0181022980909506,0.3489078955945563,0.4151689011886856,0.0402155468199098,1.0,0.6233872050222783,0.3588088512626099,0.1724180366497342,0.9576630088858628,0.023088001890271,0.5542768193755379,0.0270361523679531,0.0,0.8560122222637611,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0034008645583099,0.0348248179220511,0.4879709926482026,0.1548099756474008,CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O,0,4.049721822,20.000000007019874
126,0.595904256698059,0.9378702037765624,0.0295374017696312,0.0208923694969341,0.4635843371761254,0.0341039619379535,0.1429084432686356,0.0299231137551551,0.349011871297149,0.4875200576887668,0.039656327758634,0.8738821967694397,0.7367918997470235,0.3591683098432078,0.1768486437415669,0.8270248275751163,0.0121111973217783,0.3864126119989298,0.0418491047215387,0.0572634389105794,0.8557654318571972,0.0166750357136659,0.0588999188790983,0.0312017366365502,0.0349164124699611,0.0031415841091483,0.1748346422017134,0.4879953031423567,0.1893552799884196,CCOP(=S)(NC(C)C)Oc1cnn(C)c(=O)c1OC,0,4.744,5.793799178300736
127,0.5740474316610229,0.7545680241782079,0.0049367564678635,0.2288450059965919,0.5099019001477068,0.011719501361781,0.2091795911913508,0.0138657597339222,0.3526825545436176,0.3432564356353498,0.0184810815636996,1.0,0.5419822689631799,0.3568940192185627,0.2475518691959677,0.9482090438111136,0.0,0.3750942960490414,0.0044790862233077,0.0730797142450294,0.8535881365725829,0.0411953956780074,0.0198788684228433,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.5908965438548198,0.4882211504436196,0.0575559295824074,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1Br,2,2.595839994,1000.000000118273
128,0.5737641803268805,0.7042521414019701,0.0335517330113422,0.2833303466439918,0.3660883733957653,0.0379022711918217,0.0050843850723728,0.0615409018310899,0.3524254231748899,0.278010625942215,0.0090982735100735,1.0,0.5941582920694642,0.3626246114376808,0.0986200888959441,0.976354109769643,0.0060587090966886,0.6640039846325564,0.0304412636267308,0.1145268778211588,0.711466018912373,0.0,0.030154495392517,0.0338304877830428,,0.0,0.0347537627686273,0.4882608343899711,0.2039073204714276,OCCNCC(O)CNCCO,3,1.3936531840000002,7200.000000893696
129,0.5737678103384674,0.9349755517500064,0.0291969358063302,0.2695883259735164,0.5040899015038091,0.0369876821563288,0.011195941866401,0.0297892007128871,0.3524395392480093,0.3590508084670529,0.057578520708199,1.0,0.5571756917036425,0.35721180500811,0.1684731417737555,0.94987207390587,0.0060587090966886,0.3750809799392544,0.0264901851619044,0.0814948914008186,0.8535882140548928,0.0240253841266042,0.0313531687449618,0.2188067002970913,0.0601980321964131,0.0112819549522427,0.0347657474555633,0.4881915541962407,0.0999235847409641,COc1ccc(CNc2cc(C(O)CNC(C)(C)C)ccc2O)cc1,2,2.269960765,1849.9999992010994
130,0.5740564524065912,0.7364677451183432,0.0080405392030721,0.3577554423020544,0.3726075172317473,0.0118621935246749,0.0106844212013852,0.006034055035829,0.3418287533348272,0.3402706408165424,0.0103079165089854,1.0,0.5551944706760158,0.3574507977212225,0.2063352422725061,0.9510916922167456,0.0,0.5202843281468765,0.0072951276018749,0.0822938983471596,0.8556507146953782,0.0051802694592421,0.0127567485782995,0.064841172515822,0.0072535438822354,0.0069812980203296,0.0348051401500904,0.4880208314826084,0.1114247476290328,C=CN(C(C)=O)c1ccccc1,2,1.816440707,2459.999998697217
131,0.5742219347648552,0.7597855483217455,0.0166313664165957,0.3194335881593946,0.5392051505253188,0.0353011962482369,0.0121719246178714,0.0688688364473709,0.3491191718204963,0.3797279931162028,0.0409576424125007,1.0,0.5368791118242829,0.3566939978091226,0.1706130384851973,0.9473206469284092,0.0,0.3808906610511353,0.0150895278461234,0.1059409365694615,0.8556789086821812,0.0653874258907206,0.0336161986819365,0.2977225274501018,0.1383066452503839,0.0289566618602946,0.0348091284682669,0.4880037901028867,0.0879745141137655,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,2,2.682934924,852.0000005943107
132,0.5750332022099822,0.9376375110769068,0.0165561471921455,0.0148196368493972,0.3515451477567154,0.0238263206853601,0.1437413933588158,0.0380510504070612,0.350357596854632,0.33111708145745,9.134120781371808e-05,0.9208092750758804,0.7694155736888443,0.3637131406769264,0.1871291631150851,0.8230084258940035,0.0054260711863822,0.5161681982591073,0.0391587794759432,0.061935490103266,0.853134278603205,0.0,0.0371487114558748,0.0129087470659252,,0.0,0.1749161367878443,0.4882266861622208,0.1045528144213304,C/N=C(\O)CSP(C)(=S)OC,0,4.328917551,9.999999991168622
133,0.440203882116521,0.7403088121162432,0.00730814149132,0.3312076059640411,0.4562907832363608,0.023439002723562,0.0113373210364766,0.0072497633910528,0.3523635578980965,0.3829011034631101,0.0200569444038362,1.0,0.4866216358615258,0.3570523880294225,0.2078072262277355,0.9490407387536208,0.0,0.378842303343159,0.0066306280418814,0.0,0.8538135778965303,0.0190335253578997,0.0131558522187708,0.1768412229773511,0.0316580526978606,0.0122172715355769,0.0347656331853482,0.4881779069559493,0.0,C/C=C/c1ccc(OCc2ccccc2)c(OC)c1,2,1.715,4902.254836469375
134,0.5815846342277837,0.7459595241428086,0.0264969615392228,0.2967228153377073,0.3731696460369978,0.012180793724421,0.0660272083478179,0.0050394769050991,0.32535903843523,0.4455433838474049,9.134120781371808e-05,1.0,0.7844829475957367,0.3572187284612647,0.3638349736751594,0.9498854496301582,0.0048868076169572,0.5139396490440908,0.024040516513712,0.0265388823119662,0.9952008856487392,0.01366484520812,0.0296352295177298,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.2040017831598607,0.4852884188219781,0.1950723177272297,N#Cc1ccc(Cl)c([N+](=O)[O-])c1,2,1.949666039,2050.000001255272
135,0.9956564766113256,0.7400671057806356,0.0353411587719471,0.3302566755643425,0.4894932895292839,0.0344440473825803,0.0109420975790505,0.0179391681201931,0.3417644529226538,0.4644874789615508,0.0097486974477096,1.0,0.6760045986333648,0.3572656818907807,0.2204274099134852,0.9501411274138492,0.006048062309157,0.4338482863088653,0.0320647976868231,0.0286317194552897,0.9951927583135616,0.0269472813222968,0.044389241250683,0.1734519878625785,0.0524684198321776,0.0101017490821426,0.0608287835159094,0.4132595246608456,0.2143449573700605,C=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,2,2.487311394,1030.0000001363117
136,0.574341509193997,0.7582689506803193,0.0233892198974643,0.1158368863548775,0.4987068122839451,0.0471633897729119,0.1357764143356437,0.0737407257297369,0.3489075419236548,0.467299681825924,0.0553326829309913,1.0,0.6545218376676871,0.3592243424261357,0.1746288673704263,0.8478531338842229,0.0118500928581839,0.414789928773577,0.0393958441838328,0.0572634389105794,0.8568501179934795,0.0474489790998501,0.0528831901161978,0.1089206472563628,0.1030772129280327,0.0831313059326401,0.1745148627942928,0.4878636643704119,0.1115082746241456,CCCOC(=O)C(C(=O)OCCC)=C1SC2C(S1)N(C)CCN2C,2,2.573484291,1000.0000010065987
137,0.5736020377067839,0.751799791478407,0.004762564579663,0.2946229935746602,0.4147484810607846,0.0,0.0660691469907019,6.257541731269304e-05,0.3545202965712821,0.3429609381442207,9.134120781371808e-05,1.0,0.5924837651085177,0.3574242214458998,0.2996271612164987,0.9507496585729672,0.0,0.6028033855932255,0.0043210430847147,0.024880933399369,0.6039746565397798,0.0225375006214616,0.0185912916467744,0.1380143941760513,0.0479013483916122,0.0122172715355769,0.204010574188718,0.5356918517479403,0.0855571884128486,Clc1cccc(Cl)c1Nc1ccccc1,3,1.501729139,7499.999998482308
138,0.5742268537677468,0.9402081161007054,0.0129772956709356,0.2507317754152064,0.5293278408713057,0.0235816948864559,0.0116096461577198,0.0623781239225903,0.3491771311218091,0.361850509213499,0.0277726847409654,1.0,0.5275301678692851,0.3568882240693313,0.1832526596254219,0.94828611403867,0.0053748415262029,0.4959842468875511,0.0117742138251827,0.1404162792239953,0.8556682353017208,0.0624246073179287,0.0272483657290895,0.2720226396352279,0.0435212632934126,0.0519370774277837,0.0348069071150877,0.4880099453180522,0.0982885917956818,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,1,3.161443735,260.9999997963949
139,0.5769659629609329,0.9349760963429784,0.0210811773788079,0.2646496894638351,0.3667745467049931,0.0243535917590549,0.0071590183287635,0.0237359124912607,0.3252475117675782,0.3103679085454889,0.0669617955404196,1.0,0.5491201446503857,0.3607848447841111,0.1246465305128213,0.9672095765074228,0.0055595223406923,0.4950277598731369,0.0191268116592733,0.0280895348853616,0.8533582406831954,0.0,0.0177433101201463,0.0233287394257254,,0.0,0.0347567556727232,0.4882142507525816,0.0888752016395199,CC(CC(C)(C)O)OCCC#N,2,1.728455241,3199.999998838507
140,0.440943020742776,0.5177316847876156,0.0299332924246323,0.2986131037902303,0.5414268379817798,0.0829510985679601,0.007241403799435,0.0920490633972141,0.3524254231372971,0.3060768083667127,0.1145271933033751,1.0,0.4861009443916261,0.3609690765759241,0.1054459537605027,0.9682519912727596,0.0,0.4938859479706163,0.0271582766114114,0.0289035036829259,0.8540431917832074,0.0,0.0454045126804365,,,0.0,0.0348091683307877,0.4881878688954986,0.0,CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO,2,2.521029683,1400.0000013861145
141,0.5742527306466123,0.7667350863543015,0.0474158237494803,0.2862796683909387,0.6427723514890541,0.0850656609647336,0.0660281982664643,0.0906403417307318,0.3472509439072911,0.4428640243772759,0.0184810815636996,1.0,0.5849760186906761,0.3556993694920123,0.237340852030863,0.9424529659936048,0.0118500928581839,0.4177937193399466,0.0430200607029327,0.2418984304945138,0.8566136276462529,0.0744646941188391,0.0634296760278474,0.0,0.2912788024158495,0.0438559691907789,0.20400179953141,0.4878636100000068,0.0521124953101501,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)OCCOCCN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc3ccccc23)c1O,2,2.631765557,1739.9999989348755
142,0.9966816824937256,0.9361524147486352,0.0113541439854312,0.2285319453889207,0.4386921848738424,0.0543117624806218,0.209216181321159,0.0101390340728975,0.352995943798975,0.5016534483667769,0.009205005846731,1.0,0.767437038309875,0.3573451915234228,0.4384763230767873,0.9499701470616084,0.0333752587216819,0.580199045059498,0.0103015391246565,0.0,0.9967197202465582,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052761832208,0.4131091531627603,0.1507269510614239,Fc1c(Br)c(F)c2nc(C(F)(F)F)[nH]c2c1Br,0,4.720299934,7.234000008016117
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183,0.4422693269258464,0.7078151569691713,0.0104119242265286,0.3184422200611154,0.3495909769276073,0.0235816948864559,0.0087272798083406,0.0127756549743119,0.3490252840719209,0.3899025236897998,0.0489479309358998,1.0,0.4885847442194082,0.359262536153374,0.1268238219964547,0.959890984649708,0.0,0.4148496662342299,0.0094466694204486,0.0280895348853616,0.856517474245227,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.034839263429432,0.4879543817492803,0.0,CCCC=CCOC(=O)CC,3,1.31868927,7499.999999097602
184,0.3457155871953248,0.7114332986734179,0.0,0.2616635716107349,0.3388082184791351,0.0,0.0662857800804779,0.0049514880978393,0.3530590544036404,0.2929227667544282,0.0167021566902916,1.0,0.5424957256426494,0.3572505410756831,0.2625599694861144,0.9500611766526428,0.0,0.6027538567823716,0.0,0.0280895348853616,0.5753079083383147,0.0063445084526332,0.0112797887219,0.072781755316891,0.0072535438822354,0.0069812980203296,0.204014979486012,0.7858185059678093,0.0,ClC(Cl)Cc1ccccc1,3,1.502819273,5499.999999297383
185,0.5769762991013725,0.7286296006710159,0.0107009244046794,0.3193434289282741,0.3865216951279336,0.0,0.0106830202562993,0.0132945681030514,0.3252532134436008,0.3083412783609774,0.0197823962175663,1.0,0.5055086404785324,0.3574511231577785,0.1825905495145116,0.9510923506954632,0.0,0.473901035888473,0.0097088773549325,0.0821443723099485,0.7230295837897674,0.0051802694592421,0.0129021042396595,0.0573340989321786,,0.0069812980203296,0.0177828899095945,0.5348756871664283,0.1868139653667766,CCN(CCC#N)c1ccccc1,2,1.556319948,4839.999999646979
186,0.5749614134066185,0.7121384464872398,0.011651061976682,0.3540873092293032,0.3393856085403105,0.0118621935246749,0.0109570958123984,0.0062086952830543,0.3413746954655729,0.3661198094373247,0.0103079165089854,1.0,0.5922119302685604,0.3572087346985805,0.2457114126704734,0.9499007515216048,0.0,0.5635203991867452,0.0105709308381674,0.0,0.8556950804193958,0.0125062767852494,0.0122027724730265,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0348054442397408,0.4880190394955447,0.1222951643366986,Cc1ccc(N=C=O)cc1,2,1.920221188,1600.0000004385422
187,0.5732471044383824,0.7391188472026822,0.0183099427938003,0.3409429674918175,0.2991212361387174,0.0126340903972739,0.0106898861220389,0.0052246875684245,0.3543465752026088,0.3520479368347487,9.134120781371808e-05,1.0,0.6089987490459782,0.3574311243323982,0.2026573934439241,0.9509539725839888,0.0,0.6300256324101241,0.0166124889998383,0.0,0.7122059468220044,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347353858874611,0.4883121983341472,0.1363869375621182,Nc1ccccc1O,2,1.78121845,1805.9999997472787
188,0.581576149689089,0.9378637212881732,0.0280409350937271,0.0212423853885171,0.463591648079187,0.0457574845886798,0.142907039393453,0.0247209366693696,0.3472614353112178,0.4692844822369471,0.0354949419852012,0.8700197282272829,0.7626297895492061,0.3574365092181185,0.2227442819535941,0.8269885444682684,0.0115556003608853,0.4479948247838157,0.0495788509545446,0.1899043698698548,0.995201440957418,0.011912857576339,0.0568935632707916,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.1748349818709852,0.4852853409896814,0.0632935435668393,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(SC(C)C)c1,2,2.471187449,1140.00000088187
189,0.5758822507499872,0.7300157212183052,0.0181119974662998,0.2896305577899142,0.357177034134059,0.0,0.0082066458528351,0.0101390340728975,0.3490186120002658,0.4204604470670592,0.0394734512273189,1.0,0.593374546384059,0.3596167028927228,0.1651732021519996,0.9617949100213466,0.0,0.528400872498717,0.0164328945241644,0.0773378355508102,0.8556803087432716,0.0154168328399009,0.0190769650556315,0.0277427029091172,0.0426752498792811,0.0035123978125444,0.0348053881190139,0.4880199513421358,0.2266495019453743,Cc1cc(=O)nc(C(C)C)[nH]1,2,1.751042328,2699.999999087259
190,0.5742722315873527,0.7036977828007402,0.0060452503018666,0.2943928419287766,0.3321336218235425,0.0,0.0055613115830086,0.0386041924102546,0.3524210410498348,0.211952318226168,0.0389142321660431,1.0,0.4516183269953444,0.3621973426537792,0.0790390110326216,0.9744249879674708,0.0,0.5308353567990123,0.0054848152870817,0.0264315859727644,0.7117720166633517,0.0,0.0130075483175187,0.0134256379738498,,0.0,0.017522052450312,0.5355262177812765,0.2448429439481604,CC(C)NCCCN(C)C,2,2.117,1101.9247781048482
191,0.4414132160936641,0.9579143615772956,0.0147667214315406,0.2383038967797004,0.4879301783496206,0.0244962839219488,0.0104256523952248,0.0167329018434002,0.3491042796841631,0.3172040781736309,0.1148017414896449,1.0,0.4554610625132194,0.357970109160216,0.1478628340466581,0.9535341771659648,0.0055595223406923,0.5261192920094349,0.013397747885275,0.0280895348853616,0.8556394202239952,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0860116654671577,0.0348063309652094,0.4880126077939971,0.0,C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,2,2.083,2498.4178615321425
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286,0.5815762321925801,0.7463067490935644,0.024386864348067,0.2962865386802403,0.4654429765402215,0.0356197964479831,0.0660692293216924,0.0122266648788392,0.3473140856619153,0.4718837679046183,9.134120781371808e-05,1.0,0.7289271715475092,0.357421653590908,0.3076548015578682,0.9506908166543878,0.0048868076169572,0.3845347029199951,0.0221260394030279,0.075050565297754,0.9952014428648074,0.0281058497451674,0.0429957056324797,0.1710297603527757,0.0681847567205208,0.0104719470304945,0.204010578607017,0.4852864140317308,0.0631948820581577,COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],3,1.4970576919999998,10000.999994669055
287,0.577770552752251,0.9352188440507496,0.0342524594706941,0.2714546465761622,0.4372837097638097,0.0,0.0660245925720078,0.0268840865872366,0.3253822233495475,0.3796442598524784,0.0565618769293382,1.0,0.6543025695491218,0.3609847986757283,0.2163771264915203,0.968985655594246,0.005497857406268,0.5101183937835913,0.0310770280706165,0.0264315859727644,0.7233423880456278,0.0280806185998005,0.0449975129749373,0.0447584650976981,0.0345428495674741,0.0164830518372659,0.2040017851665745,0.5348288436743875,0.4331068090403818,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,1,2.940222711,290.00000019853076
288,0.5749750663331408,0.9374268486677308,0.0196916011797541,0.0273153162611868,0.5005084765496045,0.0231566071721986,0.1359336741902265,0.03825291978543,0.3488218333287548,0.3784299231538104,9.134120781371808e-05,0.8889057054199764,0.6713679627572473,0.3569987425260715,0.2459754033766851,0.8646768608182916,0.0070889398346808,0.4904631048192263,0.0213897020527648,0.0706502983327036,0.8556658134897354,0.0208887368729383,0.0387617963336847,0.2534833078383113,0.0936448175713002,0.0122172715355769,0.2040017893875108,0.4880060760747641,0.1119309639322073,CP(C)(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,2,2.064483269,3109.9999997568075
289,0.4422727632907914,0.9363769357713964,0.0227755893822126,0.2642872275224965,0.4657881309707521,0.0371303743192227,0.0660274437505276,0.0164210811358595,0.34729903941446,0.4026410372818895,0.0841520155861297,1.0,0.5575892082039148,0.3569879767345992,0.1863794794011913,0.9486442852531431,0.0114845687697843,0.5810901055889186,0.0206641403710421,0.0219728006738215,0.855654611257622,0.0176062723323748,0.022897479597589,0.1901141556804158,0.0517037519942984,0.0274503277877142,0.2040017861900492,0.4879408704667909,0.0,CC(O)(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1,2,2.472455117,999.9999999544142
290,0.5816739177915318,0.7295027972351695,0.0221817533997109,0.1140679592344653,0.3000971396437668,0.012180793724421,0.1358730744306959,0.0100777062328915,0.3473835282718828,0.5020711969617014,9.134120781371808e-05,1.0,0.8753986084830683,0.362247607116418,0.3418994761489007,0.8451143772192969,0.0048868076169572,0.4270279953522331,0.0302688529300838,0.0235364677219564,0.9952006663919905,0.0146520146520146,0.0310757455771474,0.0129087470659252,,0.0099345612458998,0.1745125460982481,0.4852883883056379,0.3109200611618864,O=[N+]([O-])c1nccs1,1,2.977650188,136.99999993680376
291,0.5890351673108707,0.7167067840523551,0.0356816247352481,0.1184584690406263,0.4649864962575833,0.0235816948864559,0.1356453159463986,0.0219259873412682,0.349028423385106,0.3833519201660006,0.0075075814696544,1.0,0.785735983565396,0.3574603102750873,0.276763459209512,0.849359686016444,0.0,0.4313584536021158,0.041461180654083,0.0485116829857878,0.8556607764022104,0.0228668157037336,0.0505354142876715,0.145029101760683,0.034429473411938,0.0096735702991928,0.2040017885210143,0.488009828834547,0.2386287592886319,NNC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1,2,2.589343511,799.9999997158094
292,0.5778676277076238,0.7194988029674474,0.046212316158277,0.3761050334734756,0.3207102610655415,0.0,0.000796353207489,0.01517726340069,0.3545202965712821,0.3802291785400743,9.134120781371808e-05,1.0,0.5930690893729846,0.3658451886650511,0.1899257877609335,0.9952328254937048,0.0,0.5695778418676891,0.0419281262908352,0.0,0.7226783463913204,0.0179449798006093,0.0369898002945446,,0.0217606316467063,0.0024334605870882,0.0178453850417597,0.5349993398484856,0.773627006505411,Nc1nc(N)nc(N)n1,2,1.556726248,3500.0000008780994
293,0.9960895143777246,0.93610986377951,0.0,0.2470297839547983,0.2713724998723041,0.0217247049922487,0.0663041983499701,0.0103917792287625,0.3522656307922158,0.4361539174622513,0.0151688587444089,1.0,0.7425946252695479,0.3640391888374616,0.4268436731089768,0.9817569330331236,0.0101422204129958,0.6869972681455235,0.0,0.0,0.9959038412834847,0.0,0.0275574343173061,,,0.0,0.204022471867082,0.4132243305588338,0.0,FC(F)(Cl)C(Cl)Cl,2,1.712207389,3286.000002762904
294,0.6042926363214904,0.726467245065349,0.0505037708584888,0.2866066616205681,0.3667041010333994,0.0599286159573012,0.0051485274915468,0.0412039059498493,0.341353507310295,0.6542857709086833,0.0090066018551187,1.0,0.7418396671375578,0.3625250930962916,0.1933075740138106,0.975559341053945,0.0244050328731331,0.4245212789063617,0.045821734523446,0.0,0.8565801484722999,0.0,0.0410246865436995,0.0373124423275891,0.0190096627068851,0.0,0.0348570590245675,0.4878636405040772,0.2750649104361143,N=[N+]=CC(=O)OCC(N)C(=O)O,1,3.010439643,169.99999995142997
295,0.4422833485562194,0.9389475549295684,0.0227755893822126,0.2649035491653992,0.4419301452845053,0.0371303743192227,0.0121980691403154,0.0164210811358595,0.3473497327472535,0.444512833841585,0.0083561779174827,1.0,0.5355225720483052,0.3567017356070499,0.2744752229012882,0.9473821344923388,0.0114845687697843,0.5887610301725055,0.0206641403710421,0.048677497658882,0.855659559772439,0.0704543194224146,0.0172940148918015,0.1928548861276566,0.0823457121221682,0.0342425737119031,0.0348404820628745,0.4879394660730467,0.0,O=C(O)C1(O)c2ccccc2-c2ccccc21,3,1.354552115,10000.0000047654
296,0.5734174348477714,0.7033420263260498,0.0206021496862566,0.2885395136972511,0.204328640270571,0.0,0.0053112467087995,0.0127861782699873,0.3521601520351288,0.2258616110784141,0.0192231771562905,1.0,0.4839649158492892,0.362377385341777,0.0633085959203113,0.9753894918277878,0.0,0.7370092419438488,0.0186921930281424,0.0550633054280542,0.4430904903993729,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0174370364255422,0.5357230141867092,0.4154169800105194,CC(N)CN,2,1.623231714,1765.000001566111
297,0.5884480339415628,0.7107053795140563,0.0096557730754765,0.3612412341582047,0.3553067001095742,0.0,0.0106835166715276,0.0063448221743432,0.3417804962044319,0.3089988666221347,9.134120781371808e-05,1.0,0.5286706772879272,0.35745191019548,0.2076822990486773,0.9510939415631736,0.0,0.5844209809114448,0.0087606185233742,0.027187367914746,0.7146497141870941,0.0063445084526332,0.0132428278651272,0.0444267590521937,,0.0069812980203296,0.0183495582376935,0.5302989062766706,0.226610585956294,C=C/C=N\Nc1ccccc1,2,2.32,699.7236908692349
298,0.5732478807055135,0.9378641463987027,0.028021140560977,0.0307408961530916,0.4236292330022336,0.0448711045117825,0.135730472711422,0.0134201716986649,0.3516287008443093,0.5703140530745284,0.0205244918101572,0.8400391827515221,0.667096873531444,0.3574341763826474,0.1768016496844989,0.8698216831925122,0.007764696462892,0.4689144719642792,0.0289470375891237,0.024880933399369,0.8551099435886687,0.0125062767852494,0.038827213366155,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.165082189102672,0.4881068902690809,0.0687561278058101,CCOP(=O)(OCC)Oc1ccc(N)cc1,2,2.389547033,999.9999995484056
299,0.4408376166836736,0.9356416367024694,0.0146162829826401,0.0283935510572362,0.3842461282242707,0.043801623510549,0.6409608313079467,0.0359242114557167,0.3524258177424201,0.6640970898787316,0.0409576424125007,1.0,0.5671235046169265,0.3637467055331326,0.1302895131167216,0.4911280395822494,0.0089808708801662,0.5060453593094407,0.0132612560837628,0.1156140147317037,0.8543529554238819,0.0,0.033608552629201,,,0.0,0.1399260941892524,0.4882797866118574,0.0,CCO[Si](OCC)(OCC)OCC,2,1.635434552,4822.999999280698
300,0.5737681640269987,0.7141851393724066,0.0095251291593261,0.2944511913533751,0.4364955662166996,0.0,0.0109145266673713,0.006170181927118,0.3530559812278557,0.3211852980787766,0.0294397524574623,1.0,0.4883603756271642,0.3574124324001174,0.1895941287857313,0.9509710014769298,0.0,0.5924858604296032,0.0086420861694294,0.1010743861708717,0.591754164238596,0.0167050473711174,0.0134216353704664,0.1439636728260562,0.024323623532864,0.0130272794573251,0.0174707608119193,0.5356425348757949,0.1486102140119713,CC(C)Nc1ccc(Nc2ccccc2)cc1,2,2.47678174,754.9999993069509
301,0.9969777614165328,0.935295744159062,0.0129337476988855,0.2724259623015609,0.3826180444215749,0.0651741149767461,0.0037515341216427,0.0308450583923795,0.3418107321925099,0.4719858734394493,0.0183186704856483,1.0,0.8246854001908694,0.3638800879433614,0.2356500749359192,0.9827301970410712,0.0302252460975109,0.581258229836177,0.0117347030405344,0.0,0.9970728523698984,0.0,0.0524090688327781,,,0.0,0.0609032426954446,0.4130334296127513,0.1919190879599308,O=NN(CC(F)(F)F)CC(F)(F)F,1,2.845257252,300.000000094762
302,0.9965231735247422,0.9361524147486352,0.0113541439854312,0.275844104119247,0.4386921848738424,0.032587057488373,0.0661215020230349,0.0101390340728975,0.352995943798975,0.5012035117529108,0.0194215811479027,1.0,0.8201813014109894,0.3571270701075487,0.3741892213667749,0.9492107501106696,0.0119117249191058,0.5746541738048506,0.0103015391246565,0.0,0.9966166544198808,0.0534290731485759,0.0480776975782209,,0.1578272880352551,0.012526341759891,0.2040193857973384,0.4131886149345736,0.1507269510614239,Cc1c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Cl,0,4.2200371180000005,18.286000002625045
303,0.5751804394162809,0.710365483479013,0.0231714800372137,0.3326332425194109,0.2987700250050758,0.0237243870493498,0.0051574658268102,0.0184130652294648,0.3489077106500415,0.4195271382339622,0.0095658209163945,1.0,0.7475267506214778,0.3624521391754631,0.2460275617112469,0.9756091370181608,0.0059863973747327,0.5540483818677402,0.02102332932239,0.027187367914746,0.8558315077691265,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0049672806229499,0.0348149911682146,0.4879713040539407,0.307395465874924,O=C1CC=NC(=O)N1,3,1.27140787,5999.999995581383
304,0.5741232321010095,0.7462295930328956,0.0452898909321245,0.2831489483396492,0.5696277242022896,0.0833791750566417,0.0113873421884223,0.0675939690826907,0.3471947023856654,0.4258536241286986,0.085351069117711,1.0,0.5903282889214558,0.3570278428838353,0.1888398342272064,0.9489270682584432,0.0357046068396445,0.3761320463852029,0.0410912160341947,0.0567212543406513,0.856723422301933,0.032705149358609,0.0564385672853744,0.3244606146316908,0.1909293142705449,0.0185405797231651,0.0348719189100591,0.4878636102269145,0.0741980604701637,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,2,2.094045819,4015.0000035289163
305,0.4413985458534326,0.7082010981726473,0.0067578534808685,0.2851011945525444,0.2680811909648863,0.0118621935246749,0.0071466180531771,0.0059087712177403,0.34731395942249,0.2877856176185957,0.0402155468199098,1.0,0.4549299252087643,0.3607852538575244,0.1050752565993125,0.9671965750385336,0.0,0.5191162671911375,0.0061313553995079,0.0280895348853616,0.855636465569798,0.0,0.0055715922330881,0.0258174941318504,0.0072535438822354,0.0,0.0348050392714773,0.4880212173986441,0.0,CC(=O)CC(C)C,2,1.476952185,3340.0000003103337
306,0.1295529223320379,0.9352040190567432,0.0,0.2564893525687911,0.3403608046865115,0.0,0.0086246754938089,6.257541731269304e-05,0.3540975349193201,0.2205261078756195,0.0693810815382433,1.0,0.3578440242395344,0.3595204626971755,0.0947694261449321,0.9611685458514048,0.0,0.6725552754346004,0.0,0.0,0.5709138905303184,0.0207210778369684,0.0,0.0537025518953995,0.0072535438822354,0.0128254634190825,0.0021331153897498,0.7894539580887421,0.0,CC1CC(C)CC(C)(C)C1,3,1.14692137,10000.999993388263
307,0.4428212019626321,0.9586339871636684,0.0177200657178487,0.0307356517781679,0.5273983414408597,0.0448711045117825,0.2095224586814958,0.0265973266793062,0.3515328044278915,0.5315685174208612,0.0765284848301975,0.8053038752029363,0.723545241272695,0.3604622863298289,0.2770160592260244,0.8698202979647623,0.0340719189931151,0.5706337715607988,0.0196009410750525,0.1410213460998074,0.8552581466277321,0.0,0.0841574602979729,,,0.0,0.5909674371042238,0.488106827412173,0.0,CC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr,2,2.308975252,4999.999996461394
308,0.4405177272996337,0.9378579976227062,0.00730814149132,0.015723262083429,0.4323442778637804,0.0223844605761725,0.1437067115777791,0.0260678986645016,0.3513628723386235,0.3739651238751192,0.0073150520623366,0.9041890855069116,0.7580328157310884,0.3574705810241159,0.2560724929525893,0.8234998469931031,0.0056513233957859,0.5259307838870951,0.0398556060415581,0.1559313001712172,0.8535442925688772,0.0125062767852494,0.0445443003322585,0.0797595380646682,0.0048356959214902,0.0060459814369954,0.2040017936923236,0.4882537353372376,0.0,COP(=S)(OC)SCCSc1ccc(Cl)cc1,1,3.516995205,99.99999997581602
309,0.5741370812879072,0.7637663942532571,0.0080405392030721,0.1140129930643661,0.487559171870258,0.0118621935246749,0.1358736302263432,0.0312183955249435,0.3491611492778533,0.3534665293343872,0.0285147803335563,1.0,0.5535242268526336,0.3566181528596726,0.2311463114571616,0.8450309945077205,0.0,0.5315421595671886,0.0174386235879384,0.1096917226253821,0.8556427001896442,0.0438398345244219,0.0197657690680296,0.3322497940299536,0.1569445574089388,0.0404276386449039,0.1745125520314814,0.4880210737891459,0.0600438495151464,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,1,2.9342655310000003,359.9999997035411
310,0.5740565518188492,0.7585413488291701,0.0221065341752607,0.2903439724414173,0.4642384987643091,0.0471633897729119,0.0112127655815176,0.039229117050114,0.3488578723847681,0.4197894540997647,0.039656327758634,1.0,0.5780383184058853,0.3569948603607756,0.1716827458238072,0.948861022076858,0.0119220905913562,0.4075736244509421,0.0200571110432642,0.0311036371654511,0.8565984268716547,0.0154168328399009,0.0312015059206739,0.1039931193519447,0.096888819526504,0.0052359735152472,0.0348480457971695,0.4879063021554271,0.0690112089175348,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,2,2.655489948,617.4999999552042
311,0.5777700509755406,0.935218364688225,0.0342524594706941,0.2714549911190811,0.4237963135013446,0.0,0.0660245663155943,0.0273924764203006,0.3253808179189316,0.3793943873867991,0.0389142321660431,1.0,0.6548904768772607,0.3609848067280832,0.204230939237104,0.9689856964408766,0.005497857406268,0.510118454731763,0.0310770280706165,0.0286317194552897,0.7233418158231644,0.0144410045370474,0.0448631000717196,0.0211673651355358,0.0217606316467063,0.0024334605870882,0.20400178478516,0.5348288438229912,0.4586436813879611,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,1,2.969852776,257.9999998224901
312,0.4401434745402848,0.7521967213034063,0.019671806647004,0.2690970572594139,0.424241913379096,0.0369876821563288,0.0114324553340774,0.0242527858339526,0.3524321238757605,0.3359451959687508,0.0397479994135888,1.0,0.5067838395679002,0.3568313534131913,0.1505742519247557,0.9479691797844576,0.0,0.4947687993492231,0.0178480989924749,0.0858965422512135,0.853347798111964,0.0174717961865183,0.0177554778352364,0.1069324488013141,0.0988467927540311,0.0045344860777466,0.0347656333550306,0.4881916400909689,0.0,COC(c1cc(C)c(O)c(C)c1)C(C)CO,3,1.4214103480000002,8499.999997429706
313,0.997848853874449,0.9757073489318856,0.0104119242265286,0.2343978416303934,0.5148665876497251,0.1647922773360726,0.0091268144879802,0.0484457735992895,0.3469629763443281,0.5737036013034901,0.0823411184200572,1.0,0.6977778909450001,0.3588628262481966,0.2510506510657811,0.9578420752056864,0.0530391293493188,0.4237518796674823,0.0094466694204486,0.0243809785274503,0.9978156075379244,0.0,0.0855291065699972,,0.0239506741958061,0.0,0.0609560138960078,0.4130512734251851,0.0,C=C(C)C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.33463065,1999.9999995734183
314,0.5769744761934719,0.707814138373773,0.0209386567430075,0.292223123373996,0.3133655797735309,0.0118621935246749,0.0660243374174929,0.0185940588978841,0.3252517186667785,0.3584189164156391,0.0095658209163945,1.0,0.7486505402277234,0.3622699963022934,0.2163184206087784,0.9755875972821716,0.0,0.5013866026487819,0.0189975036367881,0.0286317194552897,0.8556415524277245,0.0,0.0234844934639763,0.0233287394257254,,0.0,0.2040017809556069,0.4880208367306879,0.2536353293231465,N#CCCNC(=O)CCl,1,2.553281972,409.99999999796006
315,0.4424332770501125,0.9378575704796686,0.0213741364635087,0.0212432123943903,0.3954565579205839,0.0571583857507147,0.142906561583989,0.0276584207548563,0.3489881448586667,0.4686194053869815,0.0103079165089854,0.8748534680336453,0.7074202259142977,0.35910652198589,0.1884132485529421,0.8269886097995979,0.01259383917302,0.4096365854905887,0.0344426285447459,0.1138594016543095,0.8565775684810997,0.0,0.04369757766544,0.0182557251738753,0.0145070877644708,0.0,0.1748346607896642,0.4879108304588435,0.0,COC(=O)/C(C)=C/OP(=S)(OC)OC,2,2.549,678.5841929343264
316,0.5742058404097798,0.9349806898372458,0.0131791999049862,0.2689522219892744,0.5185533702457589,0.011719501361781,0.1358646293567448,0.0108298780600851,0.3490504942377499,0.3517412813633377,0.0972453016027101,1.0,0.5352128112692255,0.3569427327662344,0.1734935850437419,0.8453291691529182,0.0,0.4115355366747206,0.0234837736391228,0.0491123858896083,0.8539580736734078,0.0188910974672967,0.0259133132661647,0.1770150308178255,0.1501947712652996,0.0115157840980762,0.1745121622074191,0.4882401537505536,0.0919372422426445,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C,2,2.269446324,2067.9999999232678
317,0.5777740019520177,0.7107974550313688,0.0179655179239494,0.3769717833473335,0.2677615743295912,0.011719501361781,0.0040535867546434,0.0132117059309149,0.3252510254752571,0.3792834886366797,0.0103079165089854,1.0,0.6773267710175536,0.363394445429308,0.1828801736401547,0.9806642918639128,0.0,0.3891936143901265,0.0162999946121657,0.0302896683678868,0.8535988617431822,0.0,0.017993594473735,0.0064543735329626,,0.0,0.0347572452020599,0.4882209711577491,0.3203485489144493,CO/C(C)=N/C#N,1,2.356,432.2063488431043
318,0.3451704278068837,0.7518559107995889,0.0,0.2893016723847398,0.3404179848404487,0.0,0.0661686713269975,6.257541731269304e-05,0.354292941139341,0.3517278048217215,9.134120781371808e-05,1.0,0.5686047385017108,0.3574649088622466,0.4796792734873138,0.950521878005586,0.0,0.6333924425500015,0.0,0.0219728006738215,0.6007907012824575,0.0195360195360195,0.0231950211354108,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040281720772336,0.7859850641256221,0.0,Clc1cc(Cl)c(Cl)c(Cl)c1,2,2.096948235,1727.0000010967506
319,0.5732471836825648,0.7452267265517962,0.0103010748431283,0.2767540068892063,0.3866289908327974,0.0,0.0110342843808506,6.257541731269304e-05,0.3528836103028992,0.3036462043525387,0.0489479309358998,1.0,0.4416789113342063,0.3571739872014427,0.1392228239840463,0.9497424983464964,0.0,0.6059986575894796,0.0093460965140712,0.024880933399369,0.5938524444776282,0.0115556796277628,0.0058659384413001,0.1079727623779402,0.0456588129002588,0.0060459814369954,0.0174252646337203,0.5357765267561472,0.0849349222778869,CC(C)CC(C)c1ccccc1N,2,1.809196099,2751.000001561524
320,0.574417333159077,0.7350702865326895,0.0402224905481106,0.2728002385728014,0.5553390928315118,0.0706023924964739,0.0068931658051268,0.1012907516485209,0.3488704699816505,0.4616732188711042,0.0972351789139741,1.0,0.5753739620942836,0.3612733951662982,0.1272728688784825,0.9697493790321796,0.0,0.4297195835026335,0.0364935974569421,0.1717903167317382,0.8569030056680409,0.042746523256141,0.0662266710349445,0.1518927269246459,0.0263395124086404,0.0294691522417883,0.0348651427457036,0.4878627650802526,0.1543458769425355,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,3,1.891270798,6251.0000066189705
321,0.5771445375591988,0.7117942853537995,0.0224905481106118,0.3633039492590084,0.333360858629716,0.011719501361781,0.0098290536461117,0.0072497633910528,0.3253208432707577,0.3794669491940792,9.134120781371808e-05,1.0,0.653662099173727,0.3581660485669296,0.2552057454956741,0.9547854120106888,0.0,0.3696014373487292,0.0204055243260717,0.0,0.8533481679368711,0.0,0.017545117482092,0.0451049125951579,,0.0,0.0347571463040243,0.4882212076983105,0.2144174126984827,CO/C=C/C=C(C#N)C#N,1,2.827,199.77991624198677
322,0.5742348863676414,0.9366092905773044,0.0859280666679862,0.2511613645385472,0.6566761968692837,0.1800216452202626,0.0122148178476719,0.1385406552110528,0.3488571846165654,0.4242172714425057,0.2146099697183585,1.0,0.5810825464800973,0.3564176694987707,0.1895413460527756,0.9458776301376212,0.1013942269166452,0.4062306589252351,0.0779619618900522,0.2398955068878959,0.8570802542919462,0.1032083601187259,0.1014017857526223,0.4584478436401609,0.6577419209533126,0.0403439307176822,0.0349196526633553,0.487879425488176,0.0219064785869588,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,4.141889705,58.56000001983597
323,0.5815830068915118,0.7362052469099739,0.0617866545260199,0.2633037326365106,0.5160716169058783,0.0847550564547747,0.0662862180352735,0.0510790609894936,0.3468392017831664,0.4245923038999147,0.0440988293484375,1.0,0.749695422479554,0.35722383422524,0.2455610356672824,0.9499643349621546,0.0587607727762846,0.4131076552737993,0.0560586196368599,0.0530777646239325,0.995202076829862,0.0084593446035109,0.071373431050774,0.1920318655335213,0.0999867740270736,0.0060459814369954,0.2040149937864023,0.4852822163005886,0.0931224702573841,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,3,1.707472698,8299.9999942516
324,0.4423129054731345,0.7530064323547107,0.0215245749124091,0.2903578551707999,0.3162115775938173,0.0363584774466237,0.0660914377381789,0.0176135546182394,0.3417925606114266,0.4498458484419976,9.134120781371808e-05,1.0,0.7545270865128632,0.3593440470354228,0.3796616975373225,0.9593503489957848,0.015914996295097,0.5443227534882913,0.0195291032847829,0.0,0.8556856164996471,0.0,0.028167333861493,0.0213118718430335,0.0345428495674741,0.0,0.2040106073268447,0.4879127339779749,0.0,O=CC(Cl)=C(Cl)C(=O)O,1,2.667884987,362.99999995301243
325,0.4422933385416503,0.7107981977156865,0.0104119242265286,0.2996668733822263,0.3554031574933864,0.0235816948864559,0.0660245498255518,0.0055501518280409,0.3473646441901028,0.4626559002230173,0.0098403691026644,1.0,0.6366369141716723,0.3572750713827488,0.2662335524865287,0.9501811895261062,0.0053882380972159,0.4300660656078473,0.0094466694204486,0.0507512939755475,0.8565172959457289,0.0063445084526332,0.0177488644957732,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.2040017831131167,0.4879543842381293,0.0,O=C(Cl)OCc1ccccc1,2,1.7548450430000002,3000.0000033303377
326,0.4422522218798128,0.9349755258443044,0.0147667214315406,0.0239820351929861,0.2941765895923177,0.0244962839219488,0.6409918225809799,0.0194207257103096,0.3472866128132081,0.3910737687458855,0.0379919800595619,1.0,0.5808098562297673,0.3638768260238275,0.1574888483212954,0.489902304337415,0.0139390557543935,0.5795816519577119,0.013397747885275,0.0264414508214907,0.8556535408060286,0.0,0.0180651441622041,0.0129087470659252,,0.0,0.1399223529830994,0.4879530829237218,0.0,C[Si](C)(C)CC(=O)O,2,1.644225165,2999.9999988984573
327,0.5762346814166854,0.7457481530858936,0.0214137255290088,0.2928133667597915,0.5059084382346603,0.011719501361781,0.0660859434919045,0.0446914187682054,0.3526332544295882,0.3571666380100137,9.134120781371808e-05,1.0,0.6549802628150255,0.3574381529614968,0.2295025972078911,0.950764527199751,0.0,0.3778321663381563,0.0194285303784055,0.1145268778211588,0.8535902031563647,0.034062278533337,0.0455346445313981,0.2014065464434604,0.0498418839463487,0.0221647215388346,0.2040106100037448,0.4882210132777236,0.2073672986797457,COc1ccccc1N1CCN(/C(N)=N/c2ccc(Cl)c(Cl)c2)CC1,2,2.8800025330000003,500.000000391271
328,0.4424279679403105,0.9586376895809222,0.0239276311882657,0.2378778481202173,0.5297443795375163,0.0473060819358058,0.010556829359399,0.0234512669090392,0.3468418036324489,0.3940375141471655,0.1257604123834075,1.0,0.4911720389649589,0.3578743064140147,0.160901249203086,0.9530690261277416,0.0055595223406923,0.4224610713304436,0.0217093802194644,0.0820684711735597,0.8567529437393199,0.0967496169896781,0.0238171663553252,0.2568007202294419,0.1139752147527293,0.075881453880735,0.0348500488324458,0.4879005574778067,0.0,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,3,1.78100548,6399.99999842418
329,0.5735997676980367,0.7107413209465,0.0120707060709831,0.1046454093187226,0.421850883020932,0.023439002723562,0.6409410281516841,0.0352562311607931,0.352425817742421,0.3110781126186984,0.0292500806086,1.0,0.5989393758225653,0.3574515998351627,0.1847906920050343,0.4912721086804433,0.0,0.503642670444037,0.0109516711265961,0.1096715761566397,0.8539790060283451,0.0063445084526332,0.0264362802695602,0.0687970880728304,0.0036267719411177,0.0069812980203296,0.1399081205174998,0.4882009597830411,0.0793624977145631,CCOC(OCC)[Si]CNc1ccccc1,2,1.898313723,3000.000000175537
330,0.5763364156795483,0.7276831803585939,0.0331756368890912,0.0958203026152286,0.475861629685994,0.0476618015567111,0.1390233140788971,0.0581795981832816,0.3488819744747418,0.4944790180869571,0.0205244918101572,1.0,0.7852028300634619,0.3634516174998295,0.2156060600047624,0.8362630941639148,0.0120961246183141,0.541883520726443,0.0664499559993534,0.1577328114317647,0.8572073520038503,0.0,0.0769501598479439,,0.0154739299563661,0.0,0.1753686125684656,0.4875996960711238,0.2300768289861081,CSC(C)=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SC,1,3.308447583,189.99999981319232
331,0.4394282756906886,0.7518734516932454,0.008008867950672,0.3014199419005563,0.4226823718704744,0.0126340903972739,0.011429152101838,0.0052246875684245,0.3526197011209288,0.3293680363345575,0.0875879453628142,1.0,0.4309371199256104,0.3568357791105045,0.1352032304151124,0.9479956679147078,0.0,0.5926375055291464,0.0072663924857671,0.0,0.7122296044974185,0.0181055276248427,0.0058161840520795,0.1147233842303263,0.0512502846513989,0.0045344860777466,0.0347354030168734,0.4883121823567286,0.0,CCCCCCCc1cc(C)c(O)c(C)c1,2,2.139004898,1599.9999985652128
332,0.4394217514679372,0.7107699780080712,0.008008867950672,0.3430702240179646,0.3385720945021622,0.0126340903972739,0.0111518864623485,0.0119034857091006,0.3527080866395857,0.2961498541470888,9.134120781371808e-05,1.0,0.4810624671674383,0.3570791697022518,0.1993293912215254,0.949227030481051,0.0,0.6023613457437362,0.0072663924857671,0.0,0.7110148519982649,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0347353044857126,0.4883122812231256,0.0,OCC=Cc1ccccc1,2,1.58361327,3499.9999986269922
333,0.4428172553728384,0.937865844450551,0.0177200657178487,0.0307400120844291,0.4720542879849418,0.0448711045117825,0.1357305742290701,0.0126853810771745,0.3417565694250223,0.5705164956149139,0.0193148488112453,0.8242901961730551,0.7547062181831445,0.3572409229393422,0.2799249473581002,0.8698213306537111,0.0138234055595806,0.4635639417413623,0.0196009410750525,0.0463115495032625,0.8550787540776634,0.0174717961865183,0.0562818527157453,0.1096923798714155,0.0737783374074686,0.0045344860777466,0.2040281817349051,0.4881069308010324,0.0,C=COP(=O)(OCC)OC(CCl)c1cc(Cl)c(Cl)cc1Cl,2,2.554123377,1100.0000001995902
334,0.5740533257954532,0.7480710825595379,0.0197034778994041,0.3320808570368466,0.4242201138926746,0.0362157852837298,0.010931290642458,0.0365685932919509,0.3491310019638003,0.3955813070328907,0.0205244918101572,1.0,0.5810252125295093,0.3572390950461756,0.170035735159356,0.9499115277339144,0.0,0.3754836319071579,0.0178768341085828,0.0838023212225456,0.8556699648199516,0.01366484520812,0.0250365572077538,0.1120088015937799,0.0456588129002588,0.0052359735152472,0.0348087484474926,0.4880042627007018,0.0822530970683013,CCN(CC)C(=O)c1ccc(OC)cc1O,2,2.049981186,1990.0000011862621
335,0.4423042737234925,0.7078127092388223,0.0104119242265286,0.2706768974125541,0.2677615743295912,0.0235816948864559,0.1355727979246651,0.0190995184572303,0.3490301966068271,0.3917752842148583,0.0095658209163945,1.0,0.6391669325069643,0.3626345643160369,0.1646243881789561,0.8507849145270446,0.0,0.4055315180838063,0.0233832007327454,0.0251673370741379,0.8565139654869042,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.1744982613899443,0.4879505855341176,0.0,COC(=O)CCS,1,2.792005173,194.00000004884532
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337,0.443437483530849,0.7452563744946005,0.0489558383974346,0.2574195453545174,0.5891375148347231,0.1177657822693858,0.0660278054357064,0.0622389305944058,0.3468281617819143,0.4255929512757001,0.1056833589335527,1.0,0.5940871014654747,0.3569294683747991,0.210435419967012,0.9483899311054972,0.053993731199811,0.3793181076253937,0.0444173057236759,0.143131474145369,0.8576234412197791,0.0376068522465042,0.0686493517921641,0.3569560986196032,0.2998434562759479,0.0169821609162794,0.2040017943441472,0.4878629780661322,0.0,CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1,2,2.460165387,1999.9999983708108
338,0.5742309291953467,0.9390801367824188,0.0116946099487321,0.2500855789907801,0.5129817614177778,0.0235816948864559,0.0116039477560049,0.0375768894484511,0.3472669565466092,0.3924159200123674,0.0756025080014548,1.0,0.4980604671991513,0.3568914125263678,0.1681618110877639,0.9483077802633464,0.0053748415262029,0.4131371395176235,0.0106104416228156,0.0567212543406513,0.856548492842026,0.0089724899003046,0.0187980826933419,0.2313551537633574,0.0510179336975878,0.0139625960406593,0.0348393736317505,0.4879540845520169,0.0477562384261783,CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,0,4.085998792,28.999999967034388
339,0.581582849601489,0.7366062294995914,0.0336348700488924,0.2632294740665797,0.456786268503717,0.036534385483476,0.0662859850613414,0.0338388489270811,0.3473054424772255,0.4221749346713554,0.0251498699312757,1.0,0.7741036623793435,0.357223811516724,0.2750090456002251,0.9499643113023352,0.0217429724943573,0.3983943502137449,0.0305166933065138,0.0530777646239325,0.9952013002874346,0.0333113503497765,0.0487823150914353,0.1378920893605332,0.0744656605843202,0.0154123756037806,0.2040149870929468,0.4852863490955404,0.1332181571031623,O=[N+]([O-])c1ccc(C(O)C2COC(C(Cl)Cl)=N2)cc1,3,1.706315155,6000.0000031543495
340,0.5777793208383726,0.9352204985754964,0.0289396068805795,0.2656134436960018,0.4337894081220399,0.0,0.0092975768705584,0.0167244459819904,0.3252506568385817,0.3590968825332404,0.048388711874624,1.0,0.5599703852021525,0.3586570652305894,0.1785317637254124,0.9572239535938252,0.0,0.5408159989803047,0.0262567123435282,0.0271096853185327,0.7231167381446848,0.0063445084526332,0.032302335376284,0.0580784370537536,0.0072535438822354,0.0054076901935295,0.0178483002618942,0.5347867581764607,0.3576655780650375,CCC(C)(C)/N=C(\NC#N)Nc1cccnc1,0,4.21805323,13.999999997695435
341,0.5732471467185809,0.728711735685991,0.0183099427938003,0.2922733692099876,0.3397011527746409,0.0126340903972739,0.0109567866257994,0.0052246875684245,0.352954050853131,0.3135325446419086,0.0193148488112453,1.0,0.5601210081160086,0.3572162398791459,0.1718322599299265,0.9499353197899348,0.0060587090966886,0.6142232230621376,0.0166124889998383,0.024880933399369,0.71130606822169,0.0115556796277628,0.0114953027185091,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.034735340276579,0.4883122312413644,0.109785964037454,CC(O)c1cccc(N)c1,2,1.645935436,3100.000002772303
342,0.5747748012751599,0.7629940908724201,0.0466280013460282,0.2519060054943159,0.6089875679950871,0.105760896581817,0.0118483405500464,0.0908185501666864,0.3488644862436456,0.4415656312943227,0.0554439055853811,1.0,0.5895491817779058,0.356623251902805,0.1947467060877849,0.947005634947459,0.0239164929046684,0.375134322131636,0.0423052746897505,0.1875131583160574,0.8570499442706402,0.0980703701354224,0.0711591513055414,0.4533560243074734,0.4122177649109613,0.0526251849196487,0.0348807506738765,0.4878610583016604,0.0628198130709111,COC(=O)[C@H]1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,1,3.161,420.1406857199095
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344,0.5751477667144329,0.7500362851151728,0.0429739306003681,0.2952160649119708,0.5206460717054772,0.0607120692056787,0.0660275237013509,0.040486854141712,0.3472470183061509,0.4473167211946454,0.0282301094585504,1.0,0.6824430973713094,0.3569984899001607,0.2725431959830521,0.9488504901347646,0.0238858348949815,0.4468391881031225,0.0389899606688097,0.0706502983327036,0.8566106145480615,0.0216648962018657,0.0494590799982015,0.2883120731705051,0.1573657603223159,0.0122172715355769,0.2040017890904397,0.4878635871988567,0.0959972320345737,O=C(O)CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1O,2,2.110355105,3000.000003314308
345,0.5958575769952905,0.9365203960746464,0.0138126249529879,0.118426939982318,0.4967234960062763,0.0,0.1356455048093818,0.0099495211309335,0.3490038776976208,0.4398119275663529,0.0932667923605924,1.0,0.6069010623471145,0.3569933976031248,0.1962025371304169,0.8493225942327637,0.0,0.4888934035064217,0.0216195829816274,0.0251673370741379,0.855689271620769,0.024506798305086,0.0325038848435217,0.1300734402182964,0.0450107304231596,0.0091875655461438,0.204001789910628,0.4880197323065622,0.1093075230695453,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,2,2.640537372,835.0000005984579
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348,0.5756992770094078,0.7563280636466323,0.0363269265028998,0.2922225137697316,0.5225925017528533,0.0354438884111308,0.0660274360447681,0.0708031706920913,0.3488980378201377,0.4634698296935799,0.0092811500413886,1.0,0.7171631633397347,0.3586753918226369,0.2448807670522191,0.9570496602780442,0.0180931687805785,0.4591499711460845,0.0329591781756792,0.1958559337767569,0.8566290966490401,0.0747029865459434,0.066959038447337,0.1907329128883313,0.1096430669683358,0.0347248401726239,0.2040017890750701,0.4879124835729516,0.294894594400381,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,2,2.672237502,826.9999991751488
349,0.5768511196671338,0.7546007684363636,0.0227082879708624,0.2672746437982197,0.3444439853958742,0.0,0.1358652109690215,0.0202154927284824,0.3491099808249758,0.4150847055869437,9.134120781371808e-05,1.0,0.7151604481522769,0.3599385577953738,0.3111485605433539,0.8451409614892759,0.0,0.5482574359883032,0.0321294516980657,0.0,0.7160074856899252,0.034062278533337,0.0327218270724232,0.0338304877830428,0.0345428495674741,0.0101663797342371,0.1745121566491759,0.5351730396151884,0.5050611097023587,S=c1[nH]cnc2[nH]cnc12,1,2.739883518,277.00000019428273
350,0.5815750277291059,0.7295919196705659,0.0238365763376155,0.348341197763912,0.3569589889387621,0.024042987249096,0.0109114147239945,0.0113940625385908,0.3418224536204873,0.4228244923201102,9.134120781371808e-05,1.0,0.6815547856828108,0.3572483960536065,0.2796216341574728,0.9500688010555242,0.0048868076169572,0.5243556912546763,0.0216267667606544,0.0774165134533735,0.9952009007819442,0.0094099417609976,0.0237765166738215,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349597596604276,0.4852873822160868,0.1144120837926337,O=Cc1ccc([N+](=O)[O-])cc1,2,1.507226961,4699.999997912438
351,0.5736716981824868,0.9388534441315928,0.0115837605653318,0.0229561771174508,0.4011843015563772,0.0,0.6410352482977852,0.0342218837269112,0.3525631510146771,0.2689549026591752,0.0755202111063023,1.0,0.5206785708075784,0.3627006984026588,0.1379561373918567,0.4901547697482625,0.0163487996371143,0.4994899675539689,0.0105098687164382,0.0,0.7115397340218558,0.0300897239272306,0.027480074958653,,,0.1806752307024341,0.1399372251509648,0.5357128104844523,0.1725471341963901,C[Si](C)(CCCN)N1CCC[Si]1(C)C,1,2.760618475,399.99999990420287
352,0.4427756019276574,0.94101161020098,0.0215245749124091,0.0309050891624624,0.3732488819438992,0.0334606129678493,0.1359829893607049,0.0200579760947294,0.3457633112104722,0.3879515650229391,0.0175316273635084,1.0,0.6400242472983365,0.3572138221013709,0.2159138171139124,0.8447488856159769,0.0097643157379881,0.5182850399399419,0.0225391066970779,0.0273674705566632,0.8550186994103655,0.0149541498338411,0.0240880503570997,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745503851063933,0.4879754550615812,0.0,Cc1cc(O)ccc1S(C)(=O)=O,3,1.4249562669999998,7000.000004732349
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354,0.5737923107640477,0.9398540052395012,0.0310497040717353,0.0316622377897832,0.4235456232289357,0.0334606129678493,0.1359313695721813,0.0337983586135321,0.3457430423457774,0.4041317692881174,0.0090982735100735,1.0,0.6822593370567306,0.3572266964367619,0.1781166536034605,0.84612781732763,0.016007683490093,0.5427723654806271,0.0311811928665074,0.0535126528546587,0.8550190378648638,0.0094099417609976,0.0367998900744024,0.1025493948772267,0.0239506741958061,0.0060459814369954,0.1745508655961965,0.4879751917132172,0.1498103679125782,CNCC(O)c1cccc(NS(C)(=O)=O)c1,0,4.274008557,13.000000002710793
355,0.5736092391542458,0.7488946462698332,0.0195292860112037,0.2981354643814365,0.4759793432554786,0.0244962839219488,0.0660274586745323,0.0111961671869409,0.3491481980858615,0.3928896839828997,9.134120781371808e-05,1.0,0.613556487460376,0.3559045598187132,0.2888376542630848,0.943462124063153,0.0,0.5589784050221472,0.0177187909699897,0.0468537340731906,0.8556473936469796,0.0374776280678983,0.0244604301700401,0.2609721512493126,0.0968625186908881,0.0166264489517376,0.204001786544913,0.4880122701059605,0.0604754535783735,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O,3,1.677889144,6250.999996610124
356,0.5911624027052567,0.7272420988662934,0.0244541657594172,0.2907720781844446,0.3679592386642415,0.0118621935246749,0.066063978174675,0.0363427813164542,0.3418287187101634,0.4083546014395488,9.134120781371808e-05,1.0,0.8043202314767728,0.3640244311022823,0.2122484305254763,0.9828767117726476,0.0059863973747327,0.5793670202718797,0.022187101524757,0.080078892914774,0.8586163969704365,0.0,0.0426413885327145,0.0210798956867775,,0.0,0.2040105704750655,0.4858763905633084,0.3099031307568138,O=NN(CCCl)C(=O)NCCCl,0,4.0294892939999984,20.000000016865155
357,0.4395853397727916,0.7042512967867732,0.016017735901344,0.2809059727700155,0.3500410104895065,0.0252681807945478,0.0069211059081775,0.0232360061678245,0.3524254223469373,0.2610999576276149,0.0761617270627306,1.0,0.4602303681497825,0.3610967898863984,0.0921169882914414,0.9688343295836488,0.0,0.6903042700558122,0.0145327849715342,0.0289035036829259,0.7113707034394886,0.0,0.0114405372350315,0.0413001809017478,,0.0,0.0347445525799744,0.4882608702940161,0.0,CCCCCCC(O)CCO,3,1.204773581,10001.000005560516
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408,0.5798932725426311,0.7107033488264283,0.0164136265563451,0.3452363097527195,0.3385720945021622,0.0,0.010676109698088,0.0068038555782707,0.3417851626158448,0.3345486907801263,9.134120781371808e-05,1.0,0.6366369141716723,0.3574515954439779,0.2110546471942216,0.951093282177252,0.0,0.5926128595241971,0.0148919739228821,0.024880933399369,0.8585557404781458,0.0063445084526332,0.0184825721195923,0.0456037057445697,,0.0069812980203296,0.0348997591177499,0.4858984211185405,0.2408346158352363,O=NCNc1ccccc1,1,2.781847887,224.99999982984028
409,0.5742236439326438,0.9381440956488308,0.0246402343672677,0.2395934039287855,0.5705066452479209,0.0479352866455109,0.0096980617369939,0.0855430711634743,0.347299051579534,0.3926208942412894,0.1518557703876867,1.0,0.51723867140245,0.3588947666250521,0.1384834089911515,0.958106241972768,0.0,0.4142095648636732,0.0223559203318905,0.1641055471443065,0.856564769559236,0.1062085494545059,0.0397262321672468,0.3991744545657392,0.1467732387622174,0.1019008413466839,0.034843347940755,0.4879310423538129,0.0795403373314975,CC(=O)OC1C(N2CCCC2)CC2C3CCC4CC(O)C(N5CCOCC5)CC4(C)C3CCC21C,2,2.249563301,2751.0000014789716
410,0.4427792275702527,0.7084949906381389,0.0441497258457214,0.2835662621544356,0.4900799475840541,0.0958705732910218,0.008355707838534,0.0748689680114635,0.3415545393407777,0.4167728243800732,0.0370541652294952,1.0,0.5609979833360207,0.3596636950161416,0.1545299785697277,0.9617327614519394,0.0239675110515612,0.4167469414678849,0.0400567518543129,0.1109692313858029,0.8568929510598972,0.0,0.0493823659160827,0.1039963031645303,0.0116388041566537,0.0,0.0348722035127299,0.4878635256284497,0.0,C=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)C=C,2,2.59753974,874.9999991812242
411,0.595857881724817,0.9378586138668742,0.021120766444308,0.0157236585682002,0.4338975474287482,0.0223844605761725,0.1437061913924906,0.0243238970784138,0.3490329425451219,0.4172139780852439,0.0189796279534125,0.8908540417296302,0.8748647478835483,0.3586474156347676,0.2513879659305197,0.8235011901637567,0.0056513233957859,0.4970255616308299,0.043300228084984,0.0887461566428685,0.8557074101212694,0.0181055276248427,0.0577140179253432,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.2040017916539032,0.4879999708372348,0.1546926047336272,COP(=S)(OC)SCn1nc(Cl)c(C)cc1=O,1,3.685060661,64.99999998570605
412,0.5763614196884237,0.7521857628428008,0.0229774936162631,0.3070397765937178,0.4131208332033255,0.0126340903972739,0.0089981655537996,0.0219171425668787,0.3524255213328299,0.3749042080084536,0.0591645062370716,1.0,0.5668104714479213,0.3589644208489869,0.1424239610519975,0.958671902464931,0.0,0.5519032877202021,0.0208473267362295,0.0778800201207382,0.7202690591099019,0.0166750357136659,0.0258160273415034,0.0670095789083674,0.0512502846513989,0.0027206916466479,0.0347354646561656,0.4883119287744282,0.2499386405380808,CCCCc1c(C)nc(NCC)nc1O,2,1.7186947119999998,3999.999998791301
413,0.575109827508584,0.7112141075920072,0.0097864169916269,0.3021539057495301,0.4170993221598102,0.0,0.0066412473280184,0.0248422819509845,0.3524240976823037,0.2441084415583751,0.0978045206639859,1.0,0.4455320945244301,0.3614195133569141,0.1055826490558413,0.9706098444947734,0.0,0.4920998997384619,0.008879150877319,0.107237907775021,0.7166126904793626,0.0,0.0130509982499759,0.0533580877497979,0.0016118986404967,0.0,0.0176002945503247,0.535323542956747,0.1535380051540316,CC/C(C)=N/CCCCCC/N=C(\C)CC,2,2.472,756.845737645809
414,0.5740573672283313,0.7571127183922289,0.0153486806943922,0.2921884236646569,0.4642497852520646,0.0353011962482369,0.0660245865609689,0.0321397407951318,0.3490199076154881,0.3710547292779884,0.0402155468199098,1.0,0.6031879410659878,0.3571937977837895,0.1729392449892092,0.9497990730652862,0.0,0.3822702810740773,0.0139257556437563,0.0289035036829259,0.8556794502158654,0.01366484520812,0.0320054619318096,0.1362766758879013,0.0479013483916122,0.0052359735152472,0.204001785246302,0.4880035498342122,0.0693848965939326,CCCOCN(C(=O)CCl)c1c(C)cccc1OCC,2,2.154609437,2099.9999977788275
415,0.4422527729579881,0.7268209836025544,0.0147667214315406,0.2788534647371923,0.3350988542594258,0.0244962839219488,0.0088361640395608,0.0112589689847476,0.3415600831135745,0.3978205167478147,0.0190403006249754,1.0,0.5152304521268286,0.3592572208532347,0.1556474179047399,0.9598581682130224,0.0059250464290919,0.5807498178732795,0.013397747885275,0.0,0.8556552878114273,0.0,0.0112783142172308,0.0554854058182344,0.0145070877644708,0.0,0.0348385420124961,0.4879530429031602,0.0,C=CCC(CC=C)C(=O)O,2,2.390817396,570.0000002245931
416,0.4426011096925506,0.7082313963245794,0.0208238484530572,0.3004699622910162,0.4977341003423086,0.0471633897729119,0.0071624584366368,0.0254887345313112,0.3488704700010203,0.3930298216147254,0.1626416874388703,1.0,0.4696463302967069,0.361120868245289,0.1141092760719716,0.9689301031673831,0.0,0.409499124952785,0.0188933388408972,0.0561790697707233,0.8568323581240285,0.0,0.0248731592208599,0.0870935607055962,0.0018133859705588,0.0,0.0348578145875719,0.4878635274702918,0.0,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,3,1.38,14863.352806819776
417,0.9964030917726984,0.9363388913776964,0.0164571745283952,0.2642460120190268,0.4535650279831918,0.0670311048709534,0.0106913601165261,0.0380318243733115,0.3490166735670267,0.5512029497820989,0.0185863968541636,1.0,0.7605951625084963,0.3574387971144168,0.2158585166769503,0.9509908853533556,0.0241343818106189,0.447841706258601,0.0149314847075303,0.1130835215869652,0.996128353424653,0.0103605389184842,0.0482517834921935,0.0811340319540888,0.0252452654658065,0.0060459814369954,0.0608709900644581,0.4131182014096491,0.131240256463841,CN(C)C(=O)Nc1cccc(OC(F)(F)C(F)F)c1,2,2.345410153,1265.000000160911
418,0.4424152408449482,0.7516596788329255,0.0239276311882657,0.2660323383645187,0.4928426571440915,0.0473060819358058,0.0113206296462526,0.0177892484344911,0.3472253316313827,0.423661714193176,0.0285147803335563,1.0,0.5337660537786022,0.3571664835422802,0.2485017736450386,0.9496098199845184,0.0176731029934903,0.4455456146211259,0.0217093802194644,0.0539789362881981,0.8567413282235569,0.030507662849181,0.0243947617242722,0.282244817534848,0.1736693867564402,0.0162336453120958,0.0348496820048093,0.4879016044832053,0.0,CC(=O)CC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O,0,4.790050003999999,5.000000002021097
419,0.5747195045093145,0.7438830853392446,0.005103030542964,0.2921223387770188,0.3403729217590939,0.0,0.0661653810242721,0.0051008047451051,0.3543192997032316,0.3673012771811098,9.134120781371808e-05,1.0,0.6533954572962781,0.3586824794350896,0.5147590176709549,0.9566714477538286,0.0,0.5707760058469744,0.0046299455828738,0.0,0.7167377581073241,0.0195360195360195,0.029716513002605,0.0365114503477506,0.0479013483916122,0.0035123978125444,0.2040281722363069,0.5354241831718791,0.1226991637858382,Clc1cc(Cl)c(Cl)nc1Cl,2,2.2428018240000003,1240.0000009152475
420,0.4416187455120492,0.9382153560083684,0.0219244244739602,0.0211150521460882,0.5233917267309706,0.0671533817285176,0.1429824226762911,0.0288113273122733,0.3513118352315799,0.47193183486261,0.0145387629168595,0.7512044046022333,0.747946171805917,0.3574605584304716,0.2605020239701563,0.8269791912385541,0.0133375854878561,0.4467656412891436,0.0681668791867961,0.2705519053450537,0.8545792507751891,0.0207210778369684,0.0779862354290574,0.1444189948129345,0.0191754998287492,0.012091962873991,0.1753685916858469,0.4881050303914163,0.0,COP(=S)(OC)Oc1ccc(SSc2ccc(OP(=S)(OC)OC)cc2)cc1,0,4.61852399,12.000000001918753
421,0.5740439066798737,0.9367893226576116,0.0049367564678635,0.1172811078167465,0.3951188693242284,0.011719501361781,0.1356451194471639,0.0418364714485399,0.3548450246336114,0.2880748656253447,0.0455430001426072,1.0,0.5780367634886057,0.3604100691373142,0.1547919345450696,0.8493877286950658,0.0,0.5097522851392229,0.0135665666924085,0.0537990565294276,0.8537143703456602,0.064324094990165,0.0208261531688837,0.0642743562118423,0.0048356959214902,0.0846664519792685,0.1745016943800487,0.4882403839655808,0.1073416520238559,C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1,1,3.1064241010000004,156.00000009284963
422,0.9972740859001304,0.974485871153344,0.0228072606346127,0.0303885734997955,0.4707461674512451,0.1312217854329686,0.1359124934177734,0.0620346490220495,0.3466944598267138,0.5787461181703568,0.0344369788524958,1.0,0.8592605150589003,0.3619568407268768,0.2349967977754115,0.8464615681743709,0.0503797374084613,0.5496302362970295,0.023702878899445,0.0594635723931046,0.9972718603627392,0.0,0.0816210878917692,,,0.0,0.1745499620545806,0.4130583583313407,0.0611079657409907,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.113413565,2750.9999986409975
423,0.4426022739600828,0.7281232499068649,0.0208238484530572,0.2725402539856575,0.5218671312726205,0.0471633897729119,0.0080639408659113,0.0254887345313112,0.3488888332956719,0.3977452355007714,0.1546513989154712,1.0,0.4653488765389402,0.3602170119031359,0.1188102230335741,0.9644527698283236,0.0,0.4100793445598667,0.0188933388408972,0.0,0.8568355404172885,0.0084593446035109,0.0251331287526112,0.2451150687111413,0.054023410692705,0.0181379443109865,0.0348578471037716,0.4878635274283316,0.0,CCCCC(CC)COC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1,2,2.15887526,2750.999998794943
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425,0.9965231358589624,0.9361515647699864,0.0207723826679071,0.2758489445562935,0.4280141579384986,0.032587057488373,0.0660272633139864,0.0101390340728975,0.3253581799099074,0.5010700936085822,0.009205005846731,1.0,0.7776556733672293,0.3571356185465175,0.3693898951880058,0.9496270915775296,0.0119117249191058,0.5144855780617235,0.018846644277222,0.0219728006738215,0.9966167661949202,0.0471804450078385,0.0422157457430056,0.0971525641628215,0.071686106072974,0.0141305353580117,0.2040017850400767,0.4131885854937733,0.2288725857258547,N#Cc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,0,4.7100583060000005,4.787999997167545
426,0.4406885646354526,0.7107332156871753,0.00730814149132,0.2986222647897297,0.3978239422556271,0.023439002723562,0.0109385237775944,0.0197786656221725,0.3526731172426223,0.3059557152407883,0.0392804520072678,1.0,0.4861511203933007,0.357250414944129,0.1514307683149456,0.9500650584991832,0.0,0.5086777383604242,0.0066306280418814,0.0289035036829259,0.8539790655280709,0.0063445084526332,0.0129574133001686,0.0750237565282743,0.0036267719411177,0.0069812980203296,0.0347835111373058,0.4882010690951431,0.0,CCOC(C)OCCc1ccccc1,3,1.4924651830000002,6251.000003758527
427,0.5771435098980964,0.5094640951596432,0.0188364773649517,0.344590093768901,0.2013510263114029,0.0,0.0053410181649981,6.257541731269304e-05,0.3251913669981173,0.3557807645982806,0.0095658209163945,1.0,0.6066022298048526,0.3619579785406818,0.2981231503634076,0.974597592896376,0.0,0.5028583984517131,0.017090210305131,0.0,0.7232786288557803,0.0,0.0111721407005745,,,0.0,0.0177947143825246,0.5348323076823425,0.42058960728943,N#CCC#N,0,3.2178982999999994,40.00000002837942
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429,0.4414239893750538,0.726076566336229,0.0147667214315406,0.2931525601173682,0.2406707098182033,0.0244962839219488,0.0061735782727313,0.0172412916764642,0.3472496820034606,0.330918513020017,0.0295314241124171,1.0,0.5372881108321136,0.3616157585550141,0.1227423945211071,0.9708968665431752,0.0060587090966886,0.5264863671898478,0.013397747885275,0.0,0.8556381936731694,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.034806629830611,0.4880114999362918,0.0,CC(=O)C(C)O,3,1.069944221,7500.0000067344645
430,0.5736013508659623,0.7089081324222001,0.0084166353253231,0.2702241399390591,0.3145002426748513,0.011719501361781,0.1358644221033043,0.018079867831632,0.349110872049341,0.365726071293444,0.0397479994135888,1.0,0.6109517391934752,0.3622418069416721,0.1335412893519689,0.8453257869764593,0.0,0.4062044528120676,0.0191627305544081,0.0286317194552897,0.8537159298003051,0.0,0.0184415779952515,0.0091278625869376,0.0072535438822354,0.0,0.1745121542375839,0.4882403951793576,0.1324084518062032,CCNC(=S)OC(C)C,1,2.634326134,341.7500001183902
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457,0.4422533154500452,0.7264404763356758,0.0147667214315406,0.2680582889545974,0.269368765127937,0.0244962839219488,0.0660761772333657,0.022638594190055,0.3473126652411359,0.4222190258878319,0.0080257011527572,1.0,0.7545270865128632,0.3626226502100247,0.2757066938934547,0.9752478656146168,0.0112622663794151,0.5846390449542693,0.013397747885275,0.0257235867297421,0.8556550824149446,0.0,0.0223628288924921,0.0182557251738753,0.0145070877644708,0.0,0.2040105854886018,0.4879530919583191,0.0,O=C(O)C(Cl)CCl,1,2.694344037,288.9999998319041
458,0.5744922465861928,0.9390366492044144,0.0184207921772006,0.2423026102275064,0.5356503423847324,0.0473072791171139,0.0114871816117675,0.0474084118267673,0.3491516806447578,0.4415370688089594,0.092040509765838,1.0,0.521896988416454,0.3569764713740337,0.1890710286396149,0.9486996636310446,0.0114845687697843,0.4165184629458449,0.0167130619062157,0.16853720931217,0.8565551511452717,0.0850499847370801,0.0267144265558162,0.3383165216501801,0.0674736962505727,0.1071522378389675,0.0348413311544206,0.4879403868212564,0.0519512258767339,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,2,2.414883736,1510.0000015703417
459,0.5749371919996602,0.76122343826778,0.010206061085928,0.1126075761747624,0.4070037512313252,0.0,0.1358737480621842,0.0101390340728975,0.3548210529475342,0.3811392992229052,0.0103079165089854,1.0,0.6031889676445241,0.3566405193991004,0.2969928168902294,0.8449752959044442,0.0,0.5246157620542116,0.0194033871518111,0.0235634225427433,0.7168507523256304,0.0480461382517665,0.0203993309771862,0.1201184448210862,0.0768312661215753,0.0405147244672161,0.1745125501522208,0.5353696588573146,0.1830920555068435,Cc1nc2cnc3ccccc3c2s1,2,2.323883618,950.0000005786914
460,0.3447106534123358,0.7078018169771627,0.0,0.290336614562892,0.2393144360165433,0.0,0.0660645963803068,0.011950590455684,0.3489394311018934,0.2663472263332771,9.134120781371808e-05,1.0,0.5686047385017109,0.3590303438648062,0.2279934584755404,0.95862491954974,0.0,0.6511360961232014,0.0,0.0514471734594843,0.5728425718697077,0.0,0.0111761151630052,0.0258174941318504,,0.0,0.20401056548665,0.7886254536074193,0.0,C=C(CCl)CCl,1,2.920811805,150.00000006392244
461,0.5775881543978636,0.7206619231329422,0.0248342207882182,0.1184768935819532,0.4350485296254477,0.0,0.1356451724185939,0.0332079500701549,0.3524211599115471,0.3693182236384176,0.0766135086774411,1.0,0.5898482975195597,0.3622002469401035,0.1495741882187808,0.8493911320752104,0.0,0.5572322930785069,0.0316194033871517,0.0528631719455289,0.7226976006560799,0.0126890169052664,0.0402027353134451,0.015760268055659,0.0492522549660833,0.0024334605870882,0.1745016970306403,0.5350171037491797,0.3726567010796582,CCSc1nc(NC(C)C)nc(NC(C)C)n1,2,1.816140982,3899.9999963813243
462,0.5749475983113552,0.9349854688173148,0.0467269740097784,0.2696134278370779,0.6103941706813308,0.0489925678438977,0.0115367383843322,0.087786104348672,0.348889007497712,0.3644908879766953,0.1128394134308116,1.0,0.5649344144730932,0.3570775537793907,0.1805931953709232,0.9492256047795108,0.0354833922063731,0.5351830675376954,0.0423950719275874,0.2755883566919513,0.8558235888882129,0.0687511772932618,0.0585945807870378,0.5062017016672155,0.1707312385153193,0.0542787341939618,0.0348198869497572,0.4879708780454591,0.1460036324284909,CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,3,1.912967743,7500.000006050214
463,0.5770403588084385,0.7544607470429084,0.0262713038658722,0.2281578075696599,0.5714343201799937,0.035158504085343,0.2094733100163239,0.01517726340069,0.3544613956059248,0.4562063317787986,9.134120781371808e-05,1.0,0.7486528021960762,0.3574602168844859,0.4906846064880435,0.9499267250874314,0.0,0.4493915261180616,0.0238357788114437,0.0587011841711119,0.8543559251320461,0.0670055997797946,0.0943644697394473,0.2267931809930083,0.3123547571677587,0.0160369188203281,0.5909664236195078,0.4881901361245941,0.1089439403264071,Brc1cc(Br)c(Oc2nc(Oc3c(Br)cc(Br)cc3Br)nc(Oc3c(Br)cc(Br)cc3Br)n2)c(Br)c1,2,2.484272581,3499.9999972952623
464,0.442269898209795,0.7265250589789445,0.0104119242265286,0.2899755962563291,0.397764698654709,0.0235816948864559,0.0109411751322074,0.0127756549743119,0.3490546438109961,0.3923121521086614,0.029998971518738,1.0,0.4960293228111505,0.3572504141952302,0.1710030954837681,0.9500650516903693,0.0,0.4109194448988021,0.0094466694204486,0.0280895348853616,0.8565198099194814,0.0063445084526332,0.0123224836475134,0.0795086175865266,0.0160333704833553,0.0069812980203296,0.0348392795297744,0.4879543380379139,0.0,CC(C)C(=O)OCCc1ccccc1,3,1.5678810769999998,5199.9999944292
465,0.5754954402088133,0.9379690087068084,0.0830934895781784,0.2556803140898036,0.5802107225369615,0.0727169548932475,0.0117919128324124,0.0652024528830313,0.3468280169522619,0.4866992400619391,0.0286976568648714,1.0,0.6559251322886176,0.3566915105136629,0.2203508756106185,0.9473478147405084,0.0416910042143773,0.5364267828141724,0.0753901689984015,0.0517788028056728,0.8561991081477878,0.0372016858169418,0.0721112472951197,0.3712735235235393,0.212864550091505,0.0173279363892382,0.0348697416124716,0.4878628940823589,0.1878681214223691,CC1C(c2cccc(C3(NC(=O)O)C=CC(=NC(=O)CN)C(=NC(=O)O)C3C)c2)=CC=CC1=NC(=O)CN,3,1.920509615,6250.999995690781
466,0.995656708495266,0.7646868165379569,0.0334092123755418,0.276469145463986,0.5462061291154153,0.0346870595083035,0.0114323047055672,0.0448937578259516,0.3491049377492862,0.4119155061712601,0.0850769877100356,1.0,0.6354792895434447,0.3568313457964744,0.2011457087453576,0.9479719619959522,0.0060587090966886,0.4463457579188759,0.0303119556042455,0.1825034458335739,0.99519325085515,0.0783839932738303,0.0531421849186273,0.3198632234325045,0.1349242223167225,0.0405444000723743,0.0608287963178435,0.413259446767686,0.1731808241145356,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,1,3.816997533,64.99999993723502
467,0.4413916513009508,0.5282457213098508,0.0067578534808685,0.410321541255427,0.2654883583347613,0.0118621935246749,0.0096832660636673,0.0064171610508044,0.3417752859832135,0.3413607438165729,0.0103079165089854,1.0,0.4960293228111505,0.358377171946554,0.1710030954837686,0.9555473826796966,0.0,0.5397481420228251,0.0061313553995079,0.0,0.854609998470522,0.0,0.0056505834416551,,,0.0,0.034804942882617,0.4880212867319344,0.0,C/C=C/C=C/C=O,1,2.50573317,299.99999985209956
468,0.4427957421770228,0.7271391207643836,0.0208238484530572,0.2902122494016595,0.3683110253324267,0.0471633897729119,0.066027735493078,0.0184896321734665,0.3468285359298808,0.4435167254190068,0.0298059722986869,1.0,0.669101133034067,0.3596831912237953,0.2152590247147355,0.9614584868222044,0.018093482769362,0.4475728766908009,0.0188933388408972,0.0605793367357737,0.8569929477922944,0.0,0.0298345888301329,,0.0380193254137702,0.0,0.2040017833357602,0.4878825538686335,0.0,C=C(Cl)C(OC(C)=O)OC(C)=O,1,2.779501795,319.9999997328929
469,0.602416341148458,0.941393122252684,0.104752667313288,0.0320193724486351,0.5901509137501034,0.1008580949348926,0.1359582922262338,0.063493542915294,0.3449565449698827,0.4650987127411022,0.0162303127096417,1.0,0.8684465914613264,0.3567859926252609,0.3390346689513174,0.8460984250478972,0.0965183839319642,0.5243097269495522,0.1010614033512328,0.0530777646239325,0.9952031516194196,0.0559502122835398,0.1304277885015091,0.2294340769291857,0.2695311636769637,0.0167384062578288,0.2040106049383342,0.4852799474687217,0.2228431399266919,O=C1c2c(cc(S(=O)(=O)O)cc2Nc2nc(Cl)nc(Cl)n2)C=C(S(=O)(=O)O)C1N=Nc1cc([N+](=O)[O-])ccc1O,3,1.840980541,9119.999996954672
470,0.4422439194390428,0.4779311584761416,0.0147667214315406,0.479266187240615,0.0971598494714073,0.0244962839219488,0.0003364477534719,0.0117673588178117,0.3382445661492917,0.479388176024254,9.134120781371808e-05,1.0,0.5930690893729846,0.3669910204850703,0.1730937375982221,0.9961471147397282,0.0,0.5943249444341683,0.013397747885275,0.0,0.8546172399491763,0.0,0.0106560359696318,,,0.0,0.0348383966938964,0.4879531972817497,0.0,O=CO,2,1.6216011119999998,1100.0000000451541
471,0.4412296296288969,0.9377055002554048,0.0306340188839842,0.248370547378092,0.5351684080270845,0.0721461862416719,0.0660681903665413,0.0479176393982728,0.3525627395236708,0.3708899625028483,0.0641565111024936,1.0,0.6222526817290888,0.3572704820682084,0.2327729013662773,0.95002442016052,0.0427803253057993,0.5152961661220403,0.0277940410552971,0.0926230990065251,0.8545077582129996,0.0488807116161742,0.0509030304673861,0.2784303273854149,0.1266590416023575,0.0205191350558151,0.2040105854886677,0.488099104436838,0.0,CC1(C(O)CO)OC(c2ccc(Cl)cc2)OC2COC(c3ccc(Cl)cc3)OC21,2,2.205250226,2750.9999992383964
472,0.4413986261588554,0.7277594399110319,0.0067578534808685,0.3558150194480645,0.2406707098182033,0.0118621935246749,0.0092749238452297,0.0059087712177403,0.3463792544348395,0.3108983525956342,0.0205244918101572,1.0,0.4924846045054522,0.358720767399486,0.1426021339562097,0.957136887676716,0.0,0.5245059092575397,0.0061313553995079,0.0,0.8556410804987901,0.0,0.0055244671684059,,0.0145070877644708,0.0,0.0348050383719722,0.4880212234288584,0.0,C=C(C)C(C)=O,1,2.6696164330000003,180.00000008051734
473,0.5737787734691391,0.711336844356101,0.0328510065519903,0.2834401669579598,0.5084243501357124,0.0487071835181099,0.0109075488376249,0.0625491979875902,0.3545228628139915,0.3472113225079292,0.0181052058123334,1.0,0.5752830191860313,0.3574631216110546,0.1707343836812444,0.9510662188793874,0.0121174181933772,0.3825352178641034,0.0298054991828451,0.1145268778211588,0.8537669538447787,0.0126890169052664,0.0384057469284246,0.1584962857785269,0.0132084190389447,0.0139625960406593,0.0347749223324453,0.4881904514549605,0.0959726592252134,OC(CNCCNCC(O)COc1ccccc1)COc1ccccc1,2,2.091466998,2919.999999020567
474,0.5746856776190545,0.7119741419544059,0.021104930818108,0.2781453000693798,0.3989983720091553,0.0243535917590549,0.0660244721184073,0.0234891315509798,0.3473364373352427,0.4546850840937391,0.0185727532186544,1.0,0.6590524354643752,0.3572469653770592,0.2135125650997941,0.950047613098422,0.0060386978745332,0.4318323107352408,0.0191483629963542,0.0280895348853616,0.8537258495262774,0.0063445084526332,0.0235157152521683,0.0992131395549492,0.017271424783737,0.0069812980203296,0.2040017828933142,0.4882159407288639,0.0757290908662279,N=C(O)OC(CCl)Cc1ccccc1,1,2.639535275,489.99999946393217
475,0.5740537060063302,0.7272414773086704,0.0240582751044161,0.3005985837111276,0.5044561984873664,0.0371303743192227,0.0089588276986433,0.0479011137506748,0.34911686932695,0.3315280428591383,0.1429506324291177,1.0,0.481717992435199,0.3591371984289565,0.1101643073811933,0.9592939951923606,0.0,0.5014427460617017,0.0218279125734092,0.085352973795941,0.8556515398176341,0.0,0.0244256900769744,0.0465658979710749,,0.0,0.0348080004023643,0.4880064209212241,0.0518544612877521,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,3,1.492,11904.748145704449
476,0.5959606484039288,0.957268262040975,0.0201666699657554,0.2445850379706865,0.4736720431602378,0.0126340903972739,0.0660274190461073,0.0258118810843858,0.3531023512933019,0.3453777323348804,0.0676122194780557,1.0,0.6023498208513004,0.3572432298473665,0.1840982580751148,0.9499046364069318,0.0055595223406923,0.5020806711710307,0.0182970851816597,0.0219728006738215,0.7337526973427113,0.0169925217354017,0.0321856205721506,0.0853317193120305,0.0048356959214902,0.0106345587246763,0.2040017865232029,0.4883120680458213,0.1835282710339055,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,2,2.051664256,2733.000002838725
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480,0.4423092318023693,0.9365885927265394,0.0140659949721886,0.264507028541424,0.496869528018322,0.0353011962482369,0.0660275189902797,0.01843767344886,0.349112925462778,0.4383350404079568,0.0579548632381597,1.0,0.5458070515207567,0.3570366160307582,0.204930140521115,0.9489512155386782,0.0055595223406923,0.3957895816234085,0.0127619834413893,0.0219728006738215,0.8565621136012722,0.0228668157037336,0.0247487265915062,0.2082574433490829,0.030617834459402,0.012091962873991,0.2040017877135989,0.487937954201757,0.0,CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1,3,1.5859041980000002,8999.99999603828
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500,0.4414258188912054,0.7100038601972353,0.0104119242265286,0.2787323759400328,0.393857074311299,0.0235816948864559,0.0095554009895684,0.0197747573321566,0.3417671433802018,0.3588015415749897,0.0591645062370716,1.0,0.4653488765389402,0.3585159091894314,0.1188102230335739,0.9562552462200604,0.0,0.5019424074096435,0.0094466694204486,0.0289035036829259,0.854633735585051,0.0,0.0121821516644713,0.0621211573391184,0.0036267719411177,0.0,0.0348070791193095,0.4880091398792623,0.0,CC(C)=CCCC(C)CCOCC=O,3,1.422274591,7500.000002482682
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502,0.574274574724088,0.7361671365834077,0.002565371444407,0.2788337963490673,0.4766272594553264,0.0,0.0110558508905834,0.0314798062343212,0.3548429166013452,0.3068726076904551,0.0376129175121765,1.0,0.4709416768125661,0.357273072458748,0.1790519088816571,0.9501836759289796,0.0,0.4784035620311182,0.0023275444047341,0.0799442388274233,0.7130856278061344,0.0230804575396381,0.0145917431144779,0.1971260012413792,0.016606469981961,0.0280121872908369,0.0175198042802976,0.5355253358475042,0.1307916520862534,CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1,1,2.78504341,459.9999995530885
503,0.5742289163959804,0.7555410411905847,0.0209861636216077,0.2743157706749023,0.5498993309805523,0.0362157852837298,0.0112708803048588,0.0554626044522376,0.3417693601753678,0.3571874017684185,0.0564706720529779,1.0,0.5362236549402181,0.3572069946344923,0.1826737511635124,0.9498623242882236,0.0060587090966886,0.3835356072792388,0.0190406063109498,0.1096917226253821,0.855666832372264,0.0432287173116212,0.0333993409523232,0.3339646035417052,0.0631440833157826,0.0323505142534753,0.0348086472155434,0.48800487699728,0.0868840477058955,C=CCN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21,2,2.638069736,999.9999990429529
504,0.5740443997805038,0.7409608030170006,0.0049367564678635,0.307167781737039,0.4768014511040415,0.011719501361781,0.0117883505645888,0.0249266116892586,0.3527082388050196,0.3406128622918651,0.0389142321660431,1.0,0.4911990042104545,0.3566248198271594,0.1853956798519361,0.946992994135793,0.0,0.3797083478606844,0.0044790862233077,0.0529704682847307,0.8536011038015593,0.0222733964948232,0.0138700334988771,0.230730432541126,0.0426752498792811,0.0294244363643801,0.0347526476060899,0.4882402768971968,0.0653533461062295,CCOc1ccc(-c2ccccc2)cc1CN1CCCC1,0,3.972201295,30.000000002851273
505,0.5776009261669637,0.7202848286861451,0.0340268017973435,0.2981346348304089,0.5054827543972045,0.011719501361781,0.0660274886503625,0.0217932597435593,0.3544954889082014,0.3871570412290028,0.0193148488112453,1.0,0.6488891991773893,0.3572502170541287,0.2392417541443857,0.95006549584829,0.0,0.3890480780125682,0.0308722903683482,0.0506045201291112,0.8536006599164303,0.0332917897749301,0.0457200298792103,0.1921463237471968,0.0466565009875645,0.0154607400444134,0.2040017881228768,0.4882400629019899,0.2489853906466034,Nc1nc(COc2ccc(Cl)cc2)nc(NCCc2ccccc2)n1,2,1.949181349,3999.9999980210164
506,0.9965231592632836,0.9361524147486322,0.0113541439854312,0.2271142507838025,0.4386921848738424,0.032587057488373,0.2092179279147291,0.0101390340728975,0.3529959437989751,0.5012376884530898,0.009205005846731,1.0,0.8725377813180039,0.3573572580400361,0.4866029821590776,0.9497466799042684,0.0119117249191058,0.574988067467249,0.0103015391246565,0.0,0.9966166391620528,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052797310562,0.4131886293003792,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Cl)c2[nH]1,0,5.079958335,3.4339999971596087
507,0.5788509710199305,0.94142757323487,0.1273184346483501,0.0320192726506628,0.6719688905204636,0.1147173788776183,0.1359587298440303,0.1303430414881694,0.3449566427629502,0.4610739154690385,0.0145387629168595,1.0,0.7151287964141516,0.356842602006885,0.230458803314784,0.8461013239668987,0.0298045866342459,0.5103351147331039,0.1215351735780606,0.2140506114186351,0.8553560796136257,0.0594150811985031,0.1550246571907581,0.0,0.1972724565194569,0.0293014642453304,0.1745611153767569,0.4878236837962075,0.2472750005068485,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O,3,1.962325908,10001.000009053712
508,0.996523429791058,0.93615176411526,0.0275381539618757,0.2754055052472494,0.4738807680382831,0.0697174318075958,0.0111652120788175,0.0164210811358595,0.3472801370662559,0.4650459531953473,0.009205005846731,1.0,0.7234027488691979,0.3572141642860011,0.2714723134708588,0.9499047054652726,0.0175777531536891,0.5873709768092642,0.0249851834557568,0.024880933399369,0.9966177095750236,0.0225081183303657,0.0409873486660236,0.1829417591746988,0.0759076061529797,0.0112819549522427,0.0608763380539067,0.4131883109756632,0.0616958754114268,O=C(O)c1cc(O)ccc1Nc1cccc(C(F)(F)F)c1,2,2.473095564,999.9999994329467
509,0.5755155004339991,0.935204157765438,0.0133098438211365,0.2654004079300932,0.4573270700592428,0.011719501361781,0.0660857134150864,0.0248557273196547,0.3525796310543216,0.3477041616697798,0.047921164468303,1.0,0.6360059760230621,0.3572414833126177,0.2073550882416663,0.949761689608832,0.0,0.5071756794939657,0.0120759325443149,0.0289035036829259,0.853360102307128,0.0414036952884617,0.0316479265614091,0.1278559457190527,0.0654095241471157,0.0274104189670004,0.2040106052916684,0.48824027914064,0.1324958331556092,CCOC(C1=NCC(C)(C)N1)c1ccc(Cl)c(Cl)c1,1,3.437486794,109.99999991172419
510,0.9960890738106276,0.7265029731343465,0.0104119242265286,0.2972605562844386,0.2934762985034055,0.0453063998787046,0.003951551858119,0.0192710409438941,0.3490471277750185,0.5212553687669086,0.0197892180353209,1.0,0.7179401516282651,0.3637313359635028,0.1750572891272551,0.9812617422283296,0.0123028503115129,0.4158384173602778,0.0094466694204486,0.0,0.9956187333692236,0.0,0.023157712917797,0.0105399478433887,0.0145070877644708,0.0,0.0608525181649944,0.4132241813922668,0.0,CCOC(=O)C(F)F,2,1.654232195,2750.9999975195256
511,0.5736082774732274,0.7399760270565866,0.0299412102377323,0.2919962873171775,0.4430592440732291,0.0480779788084048,0.0660691129610898,0.0300168532537455,0.3472302765243473,0.4236463850286044,0.0192231771562905,1.0,0.7360159805745647,0.3574575640005314,0.2586361328622138,0.9507420141111168,0.0177854720860239,0.3934014429330246,0.0271654603904383,0.0219728006738215,0.8558568878415189,0.0161929921688284,0.0419647595464064,0.1042029357271215,0.0601980321964131,0.0052359735152472,0.204010577072139,0.4879094451367409,0.0680843840274478,CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,2,2.562,800.8631639552297
512,0.5736019379496036,0.7137902075495282,0.0127714325303351,0.3556601906658369,0.4021477167460177,0.0126340903972739,0.010905294671242,0.0052246875684245,0.3548194185772816,0.3423054398795103,9.134120781371808e-05,1.0,0.5459159918049229,0.357418471293536,0.2353177474402729,0.9509351037656508,0.0,0.600564139400954,0.0115874355704818,0.0497618667987381,0.7121840369373614,0.0188507852378826,0.0126785349561406,0.1312883519701679,0.0140064392381388,0.0130272794573251,0.0347354001012861,0.4883121560989706,0.0918328005707398,Oc1ccc(Nc2ccccc2)cc1,2,1.7491880080000002,3300.0000019477
513,0.346345136396202,0.7600133501144881,0.0,0.2816485031901699,0.3356353979242673,0.0,0.0664316994160845,6.257541731269304e-05,0.3523507494960028,0.3722801952115157,9.134120781371808e-05,1.0,0.3783626748292641,0.3589033076797753,0.6217606556075876,0.9569012226078328,0.0,0.6728470885264375,0.0,0.0,0.6056627742598593,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.2040487870592001,0.7880911110111932,0.0,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,1,3.462001794,89.99999998053967
514,0.5884613173292526,0.758187834820598,0.0426374235436172,0.3194540647092642,0.4727930092936812,0.0371303743192227,0.0102975417870869,0.0327169847506682,0.3491290269166577,0.3851124414580171,0.0200569444038362,1.0,0.6698543666045903,0.3578473898203066,0.2335101652058551,0.953144015491204,0.0058633814946676,0.5375491780755415,0.0386846500601641,0.1543453024439212,0.8556479229301861,0.021855305172908,0.044181115862023,0.1456342684208396,0.0747867444054682,0.0089200880060739,0.0348080029445633,0.4880063515664836,0.238643105798583,Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,2,1.758,4998.131699817639
515,0.9958094874725216,0.7519108020436097,0.0140857895049387,0.2796481925456318,0.569985392432686,0.0335868985169236,0.0117405941936715,0.0556365239841074,0.349104681620995,0.3601542657934585,0.0482058353433089,1.0,0.5661131423436407,0.3569706773640378,0.1946445531670859,0.9486937264666774,0.0,0.5396268601716556,0.0127799428889567,0.1652972126233644,0.995348033517612,0.0496648903428382,0.0391061913418604,0.3844729123967315,0.084475841099939,0.0282107029758301,0.0608378334737723,0.4132078749576596,0.1123874189961338,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,2,2.186484864,3200.000003556463
516,0.577164516838881,0.5110963913706209,0.0235990419446148,0.342332052904108,0.2654883583347613,0.0,0.0040081204981682,0.0132945681030514,0.3250790912604955,0.3256062745103011,9.134120781371808e-05,1.0,0.6057949871804893,0.3631627899487201,0.2134730434955156,0.9807942929830148,0.0,0.5069091616126143,0.0214112533898457,0.0,0.7232457902664461,0.0,0.0177031369988587,,,0.0,0.0177955332783656,0.5348319088850052,0.47604097406827,N#CCNCC#N,2,2.126945001,710.0000003058498
517,0.4423594494191523,0.9356398170236008,0.0213741364635087,0.0270386618813016,0.4186559061590139,0.0564329125193677,0.6409655469266693,0.0432374906836975,0.3470361678471551,0.5145893219667088,0.0287009842360602,1.0,0.5937229479231567,0.3588628813661679,0.1590935347602541,0.4909026272265758,0.00873915549145,0.4141260525532166,0.0193926114832707,0.1441333408452945,0.8565780469611548,0.0,0.0384162400509957,0.0230484430189493,0.0145070877644708,0.0,0.1399243102006671,0.4879222531816161,0.0,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,3,1.395022486,10000.999994711236
518,0.99652444486642,0.9361546831850664,0.0415566420554642,0.275391457394103,0.5422517857923281,0.1036507423474871,0.0660275453151336,0.0299572461860336,0.3471700882087381,0.4759175222432291,0.0386450887513343,1.0,0.7655020351359427,0.3572275483471394,0.2688579278203581,0.9498541884871078,0.0456157357726151,0.4129824298663632,0.0377040642229844,0.0530777646239325,0.9966700735584484,0.0243388604494718,0.0724036454121774,0.211862769117252,0.1363122519176024,0.0104719470304945,0.2040017912095441,0.4131877936280446,0.0408842977336714,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],2,2.224940767,2751.000000518513
519,0.5959745505694796,0.7570387876525118,0.0487776876026841,0.2966976272633863,0.5504868274655283,0.0355865805740247,0.0660682546577197,0.0585949196364537,0.3488479230226886,0.4205933318427883,0.0097486974477096,1.0,0.7155247438322605,0.3570100034558868,0.2553836079786553,0.9487287704371432,0.0117267629893352,0.4994469775255346,0.0442556706955693,0.1323140042083334,0.856005863868815,0.052377926214711,0.0695937829736593,0.2801077076483741,0.1794423412731031,0.0195903090921799,0.2040105877585862,0.4879708765928333,0.2368782641457153,CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1,2,2.844491795,679.9999992449832
520,0.5732478049024523,0.7457367861614174,0.0207129990696569,0.3352623938378716,0.4544672556989703,0.0235816948864559,0.0113200086256205,0.0127756549743119,0.3491624940123136,0.4242665047156587,9.134120781371808e-05,1.0,0.5543853131158842,0.3570792301225902,0.2317462812174635,0.949227494866589,0.0059250464290919,0.4193904289190929,0.0187927659345198,0.024880933399369,0.8565247799954284,0.017900188080396,0.0184121463097936,0.1614904760304927,0.0318070413705537,0.0130272794573251,0.0348393111343942,0.4879541857214481,0.0581715797763712,Nc1ccccc1C(=O)OCC=Cc1ccccc1,3,1.528575641,7499.999998987755
521,0.582091289139816,0.9362190198008964,0.0512361685702408,0.2649926480895329,0.4737620473515394,0.0365423811732632,0.0115471921163914,0.0149932798806719,0.3468509313177103,0.5025124057768928,0.0591645062370716,1.0,0.6952559932403728,0.3567136671631187,0.2064596892610523,0.9475467868555926,0.0369709174114545,0.5247088516373335,0.0464862340834395,0.0236892679203112,0.9955142925295636,0.0137795712090154,0.0541925160247765,,0.1323839235092896,0.0034008645583099,0.0349966345465651,0.4852275402287722,0.1802677122461365,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],3,1.4731466999999998,10000.00000644873
522,0.0961604272432481,0.4710115853319995,0.0,0.0879186887469946,0.0971598494714073,0.0,0.286948048550113,0.0151821589285081,0.3489240652223701,,0.0172735388325734,1.0,0.4771253656527126,0.3674264313685101,0.1376740658429681,0.7511463617067763,0.0,,0.0,0.0,0.1464820299025274,0.0,0.0056720878054444,,,0.0,0.5826821948080849,0.8020588250899858,0.0,C[Se]C,2,1.715326717,2100.0000017016237
523,0.581575157774908,0.7458793594612808,0.0250875908074189,0.2980374384507839,0.3574748821040365,0.0248148841216949,0.066027175192972,0.0102015890562109,0.3473414481957793,0.4678974636602869,9.134120781371808e-05,1.0,0.7881643959197246,0.3574334680328658,0.313644918908908,0.9508090422107516,0.0105936902295081,0.5258674914562977,0.0227618038469136,0.075050565297754,0.9952008176197432,0.0154168328399009,0.0296661441749273,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017828143259,0.4852874757054897,0.1141622607017203,O=[N+]([O-])c1ccc(Cl)cc1O,2,2.218247831,1049.999999619432
524,0.5761982890805715,0.7582912911713617,0.0176963122785486,0.2910939944665286,0.4301028476445677,0.0118621935246749,0.0660855569159568,0.0236277213843735,0.3491329476431636,0.3911409119049446,0.0097486974477096,1.0,0.752532782668046,0.3572434505124568,0.3171316477843305,0.9497982657262166,0.0,0.5198909488129151,0.0160557461252491,0.0778514016840998,0.8556518792656146,0.0529553742811383,0.0388041992905397,0.1275098454683598,0.0847804887339965,0.0212668837131165,0.2040106031064569,0.4880207273593703,0.2486652840255292,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,2,2.232304753,1499.999999301171
525,0.3464827655696989,0.96795749497159,0.0,0.2259810864681661,0.4536738992316197,0.0,0.0664684391303993,0.0186780768183531,0.3538228383835575,0.3701366461028125,0.0462133096922932,1.0,0.6057949871804894,0.3588747916715777,0.4204483821467312,0.9572479940144828,0.0182785161135555,0.6639928500449288,0.0,0.0,0.6058752768822889,0.2195824161499213,0.0466226414793909,0.0466574788514509,0.0479013483916122,0.1809614242919185,0.2040656148343404,0.7881915850947774,0.0,ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl,2,2.913582873,500.0000004810996
526,0.5736750243039082,0.7564919343790772,0.0426453413567172,0.3259563315837734,0.4543381475241628,0.0590255832975868,0.0109333775136255,0.0319058021850849,0.3472319796530445,0.4995645634286938,0.0103079165089854,1.0,0.6675719325012255,0.3572276466910867,0.2106503762924907,0.9499409077665802,0.0176518094184272,0.3765609016643652,0.038691833839191,0.0,0.8567804620923611,0.011912857576339,0.0424001602578178,0.0980213909509616,0.0955372345353763,0.0052359735152472,0.0348547173467132,0.4878946029980756,0.1229752156765168,CCOC(=O)C(=O)Nc1cccc(OC)c1C(N)=O,3,1.550233246,7500.0000084011535
527,0.5769762352874783,0.7051378965086618,0.0107009244046794,0.3086796619533978,0.382142839858776,0.0,0.0060947429627574,0.0248638098914518,0.3252513722207372,0.2991020551486943,0.0678968903530615,1.0,0.4605344185908996,0.36187694410577,0.1083631920900751,0.9727796155515546,0.0,0.5010588884688181,0.0097088773549325,0.0567212543406513,0.7230283056586363,0.0,0.0129299429981428,,,0.0,0.0177828811779443,0.534875691493297,0.1872170522405563,CCCCN(CCC#N)CCCC,2,1.819,2765.749695418791
528,0.4422707342182164,0.7141195781566931,0.0104119242265286,0.2789737756917363,0.4489901788968877,0.0235816948864559,0.0102034268196611,0.0127756549743119,0.3490869820771698,0.4133195828527219,0.0890721365479959,1.0,0.4487490541681544,0.3579568356417473,0.1221024020370907,0.9534849595050802,0.0,0.4136180500027011,0.0094466694204486,0.0265811120099755,0.8565202402409395,0.0,0.0121390264481821,0.1235315376770102,0.0174582062349805,0.0,0.0348393047594694,0.487954265784144,0.0,CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,3,1.4255315469999998,10001.0000039774
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583,0.4394282401504636,0.7395709601826661,0.008008867950672,0.2964897552846358,0.3209050782801613,0.0126340903972739,0.0660676172424679,0.0052246875684245,0.3543451502614699,0.3619674489449644,9.134120781371808e-05,1.0,0.6773267710175536,0.357454930351226,0.3421571614352787,0.9507220994650856,0.0,0.6321926137969318,0.0072663924857671,0.0485116829857878,0.7122061317320052,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105695300372,0.4883122468502673,0.0,Oc1cc(Cl)ccc1Cl,2,2.448767604,579.9999998897392
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632,0.5815972495447157,0.7525433827219365,0.0362002414932995,0.3192076562874519,0.4955102097139591,0.036534385483476,0.010947971957398,0.0690167227386885,0.3472498767626916,0.4541188569135942,0.0205244918101572,1.0,0.6233472195571316,0.3572058161754018,0.15789638860227,0.9499015953984404,0.0048868076169572,0.3766421740627689,0.0328442377112479,0.1433731899548521,0.9952015702917312,0.011912857576339,0.050724450003309,0.1083099655295674,0.0737783374074686,0.0045344860777466,0.0349604243271797,0.4852862054926082,0.2124955894190346,CCN(CC)CC/N=C(\O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,2,2.596966857,855.9999991672546
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634,0.5742294773253451,0.9363413688987844,0.0092915536728755,0.2542367475762653,0.4339440461421272,0.0126340903972739,0.066027354928274,0.0367047201832398,0.3527520052084062,0.3065168749154947,0.038263808228407,1.0,0.5467570590700551,0.3572369739007132,0.1567608031569453,0.949873698399812,0.0055595223406923,0.5312375335251256,0.0084301646881341,0.0786940550144729,0.7122309374922217,0.0125062767852494,0.0181502642314176,0.1057140762189387,0.011514283189158,0.0060459814369954,0.2040017849257661,0.4883121788857308,0.0727893959671954,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,2,2.503707496,801.9999995854506
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640,0.5740532566390397,0.9378578386014884,0.0190027514400522,0.0157234789817221,0.4224207585846846,0.0459661554626285,0.14370615441911,0.0577667390457857,0.3491162892373302,0.3781325669886728,9.134120781371808e-05,0.8941170609911219,0.7550102823650159,0.3637477445468141,0.1881988835919518,0.8235002790041116,0.0056513233957859,0.4946641582168954,0.041378567195273,0.1194707132414817,0.8556908404103467,0.0051802694592421,0.0517249156880622,0.0315205361113181,,0.0099345612458998,0.1749161524304072,0.4879971393938548,0.0855461035131382,COP(=S)(OC)SCC(=O)N1CCOCC1,1,3.176589269,190.00000008037154
641,0.9965238331358826,0.9361530215692754,0.0354401314356974,0.2753714019499005,0.4894894137889239,0.0569486449372152,0.010942781707299,0.0232483710786242,0.346850842070009,0.502842177137899,0.0485871158662362,1.0,0.7645294839337438,0.3572087226436287,0.2038461843736068,0.949973880321869,0.0327167573147649,0.4926104290560641,0.03215459492466,0.1103412035345119,0.996723048395094,0.0109013470455134,0.0605049837727998,0.114405388191972,0.0512502846513989,0.0045344860777466,0.0608763551596736,0.4131881307842112,0.1703473376733901,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],3,1.786391993,5482.99999459834
642,0.5744846479067494,0.744093205836513,0.0073279360240701,0.2834948807183575,0.5212077224218834,0.0,0.0118632689237289,0.0356845062969797,0.3524311311427711,0.3774168591855804,9.134120781371808e-05,1.0,0.4858625087281469,0.3567588099594475,0.1938993174061435,0.9476869388690572,0.0,0.4655099376197278,0.0066485874894488,0.2288020648871819,0.7129317482677552,0.0263286309680196,0.0197040201312986,0.3552346779303802,0.0907628088990694,0.0181379443109865,0.0175363284553497,0.5354931796333019,0.1373672560986769,CNc1ccc([C+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,1,2.938550011,413.00000000086163
643,0.5750428262102429,0.9415544707853764,0.0223005205962113,0.0286658334455729,0.4324805425050463,0.0332537865094389,0.1358124793745007,0.0759426802574597,0.3514002788450091,0.4413767318232411,9.134120781371808e-05,0.7006472788875555,0.6735394541894898,0.3670310642243884,0.1180868206729532,0.8696703765822599,0.0152268183263084,0.5443437873736103,0.0272804008548696,0.0,0.8545077129500962,0.0,0.0592017116552381,,,0.0,0.1650957982496935,0.4881283686492921,0.2919882882579975,CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C,0,4.177996446,18.999999996900538
644,0.4431149915568697,0.937863259337554,0.0281319899443773,0.0307407948109842,0.4611866954354253,0.0684527993982385,0.1357305160643735,0.0204712327811161,0.3490930618982728,0.5697051042925274,0.0200569444038362,0.833206731926634,0.6282045203984944,0.3572750604001176,0.2018877946126138,0.8698209382950087,0.0136897428919839,0.4196209230572416,0.0290476104955011,0.0622072743309023,0.8566460821863835,0.0063445084526332,0.0443622440794065,0.0894289432179425,0.0140064392381388,0.0069812980203296,0.1650821915123849,0.4878795802377145,0.0,COP(=O)(OC)OC(C)=CC(=O)OCc1ccccc1,1,3.72929065,55.99999996368308
645,0.575161226206012,0.9352091741480112,0.0234763158415645,0.2594849355996309,0.4765554086715,0.0363584774466237,0.0103731887553698,0.0217219774964949,0.3472188968939174,0.403299188790053,0.097987397195301,1.0,0.5400129141848811,0.3579309402333631,0.1590658463232071,0.9533227793066092,0.0059250464290919,0.4395351852030876,0.0212999048149278,0.1308791068421074,0.8558251219121421,0.0608330708603045,0.0246678442200161,0.1540578997534543,0.1100425340609896,0.0288325799398034,0.0348431176334617,0.4879126342944957,0.0666612743725024,CCCCn1c(C)c(CC(=O)O)c2c1CC(C)(C)CC2=O,2,1.987354879,3000.0000010821796
646,0.5959615981482533,0.9368205227706072,0.0246679467131178,0.2666060444749476,0.4951032461920417,0.0343675026457437,0.0660693388226589,0.0283453467400782,0.3545260411163432,0.4048417613957552,0.0277625620522294,1.0,0.7349681396237787,0.356760648289588,0.2740373960455414,0.9474519999632663,0.0057442031551818,0.3790685262694455,0.0223810635584849,0.0455362232165648,0.8558057328819171,0.0607918972200405,0.052964127316098,0.154131387964196,0.071686106072974,0.0256509191632545,0.2040105808831346,0.4879882073887689,0.1685899153673313,Clc1cc(Cl)c2oc(C3(Cn4cncn4)OCCCO3)cc2c1,2,2.549239974,999.9999997106682
647,0.3448990807023986,0.934969698303022,0.0,0.0207348273660331,0.2419520091259402,0.0,0.6409998428548398,0.0061311122012259,0.3522354774096073,0.4009436573908621,0.0192265045274793,1.0,0.6975044420971118,0.3637767386712575,0.3481287295528505,0.4905702755170912,0.0059586816922515,0.7230692552067415,0.0,0.0,0.2867919687373171,0.0,0.0232731830283113,,,0.0,0.2040575555534476,0.7962696858870777,0.0,CC[Si](Cl)(Cl)Cl,2,2.186186742,1065.0000011551929
648,0.5884527528536536,0.7298889378908091,0.0164136265563451,0.11650570602578,0.413796896534374,0.0118621935246749,0.135775795417103,0.0220883815096515,0.3491774669500145,0.3779934166216908,9.134120781371808e-05,1.0,0.7116829072475819,0.3572658192084676,0.2688987856179062,0.8479813025916144,0.0,0.563238613669985,0.0330669348610836,0.074673422977717,0.8556468238969694,0.0115247779118753,0.0325508696454403,0.0848527496032581,0.0190096627068851,0.0434832068266539,0.1745148532597342,0.4880207571693835,0.1676727653832956,O=C(NN=C1SCCS1)c1ccccc1,1,3.515060089,72.8000000285896
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699,0.5741486486366256,0.9363852634458448,0.0264613313802727,0.2687137195188327,0.5060566707002303,0.0480779788084048,0.0114605970136998,0.02982876763785,0.3488940880934972,0.3935280334131102,0.0287893285198262,1.0,0.5762504749367364,0.3570119193685127,0.2310541736717919,0.9488543518514048,0.0055595223406923,0.3962119099114721,0.0240081895080907,0.0551706017672559,0.8558752705637487,0.0423410318079782,0.0313911706642899,0.2292890219246211,0.074023142222144,0.0137655952637177,0.0348207908041374,0.4879711632391148,0.0532384469240375,CN1C(=O)C(C)(C)Oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21,2,1.984044853,3500.0000017270336
700,0.9965231502279016,0.9361505425918748,0.0099962390387774,0.2754059516530604,0.4460192104222779,0.032587057488373,0.0109499273162152,0.0113830515021357,0.3534098747573676,0.4646948784972425,0.009205005846731,1.0,0.6493562355770981,0.357249834055369,0.2759295931775888,0.9501038919287416,0.0116527067245972,0.5316854963574336,0.0090695210215333,0.1057454873812525,0.9966167774430936,0.015187781574879,0.0303144909501304,0.1262815279565652,0.0140064392381388,0.011453671630525,0.0608763117079158,0.41318858825908,0.1407957013983401,FC(F)(F)c1cccc(/N=C/c2cccnc2)c1,2,2.495,800.4371310323105
701,0.996523131999932,0.9361809608724896,0.0260416872859716,0.2749743970212738,0.4243271943530917,0.044449251013048,0.0100891669453163,0.0176882807064909,0.3252467900026794,0.468532125008009,0.009205005846731,1.0,0.7892602161227636,0.3579695948190091,0.2829698064059918,0.9537101332450016,0.0230382900173263,0.5097581758458276,0.0236274492196619,0.0542193706370654,0.9966170133107354,0.0078926759647591,0.041623140528181,0.0780530153352508,0.0345428495674741,0.0046831970833925,0.0608763106524068,0.4131885004867047,0.2221709915640445,N#CCNC(=O)c1cnccc1C(F)(F)F,2,2.237597185,1325.999998971097
702,0.5742294450154535,0.725064480958005,0.0012826857222035,0.0854108468015829,0.3203385613453064,0.0,0.1405031161255215,0.0370031470242244,0.3530657701927166,0.2460783990991628,0.0090066018551187,1.0,0.6238876196633023,0.3626619727404099,0.1932482240654021,0.8291580316813222,0.0,0.5337470039777548,0.0284262136096693,0.0767662601210404,0.7120085507479269,0.0051802694592421,0.0265000730814555,0.0258174941318504,,0.1154291707717427,0.175730478039165,0.535540111154221,0.1395165729158984,CN(C)C1CSSSC1,1,2.968485343,195.00000014976857
703,0.5742584529192627,0.7434597967448854,0.0158989687048437,0.2885825594562207,0.4504196661642211,0.0237243870493498,0.011126600521257,0.047359231250757,0.3489071637613313,0.3774069115487783,0.0383550131047673,1.0,0.5922119302685604,0.3570826829381137,0.2039013717241797,0.9492136937976644,0.0,0.5118900850236014,0.0144250282861299,0.1588041085149905,0.8558338161080912,0.080799050527182,0.0255300682674787,0.1607426954739741,0.0712755096284107,0.0731925962380823,0.0348148772553101,0.4879708767844649,0.1442325662566288,CC1CN1C(=O)c1cccc(C(=O)N2CC2C)c1,2,2.298007689,1230.0000004101037
704,0.5739729897555754,0.5104469559172412,0.0301272788455828,0.3196097272610354,0.3315946112636264,0.0,0.0037867687191552,0.0397585534745288,0.352425422756789,0.2261314048762284,9.134120781371808e-05,1.0,0.5015427226781682,0.3638459914061656,0.0779845055730046,0.9828325559972954,0.0,0.6572273498369298,0.0273342791975718,0.1717903167317382,0.5699795813861043,0.0,0.0243556220914855,,,0.0,0.0174822967791167,0.5356406415943233,0.4584493610173058,NCCNCCNCCN,2,1.76712023,2500.000001157899
705,0.5762263358033841,0.7457590802851248,0.0158752152655436,0.2858901502046324,0.5322602269878434,0.011719501361781,0.0660861363456521,0.0513074151110747,0.3524378110638581,0.3556676580697994,0.0205244918101572,1.0,0.6136566155530536,0.3574381529698509,0.2011377190893736,0.950766688583201,0.0,0.3778290780495963,0.014403476949049,0.1680395306758176,0.8535904062380382,0.034062278533337,0.0466284395405694,0.2403343082803488,0.0629369717394939,0.0221647215388346,0.2040106130353878,0.4882209823419906,0.1857840380762999,COc1ccccc1N1CCN(/C(=N/CC(C)C)Nc2ccc(Cl)c(Cl)c2)CC1,1,2.9399174230000003,499.9999998929266
706,0.4420993080186297,0.9371959574693612,0.0227755893822126,0.0302235672362924,0.2082782778593159,0.035508052294682,0.1358196038635881,0.0166933010866537,0.3484405098988512,0.4296356356465485,9.134120781371808e-05,0.8335568574857062,0.6568006090729646,0.3674385137671702,0.1480558774505914,0.8677065716127087,0.0075394442534882,0.5726677023844571,0.0241877839837646,0.0291569930313105,0.8536859359962994,0.0,0.0228430957525257,,,0.0,0.1650843627850943,0.4881294271813396,0.0,CP(=O)(O)O,2,1.655420753,2123.000001418028
707,0.4486072002986894,0.7648874603443818,0.3079950117777471,0.2578204953967989,0.7874387910104067,0.5633887101581887,0.0131976412206561,0.2271771186529721,0.3488886299833837,0.5236635179070499,0.045400550905383,1.0,0.6040596504267643,0.3572225395897717,0.2826984626585032,0.9497651275445672,0.3227150827986806,0.41800195363506,0.2794418203696054,0.0,0.8598929325259209,0.1816644099818174,0.2807370023342304,0.0,0.0,0.0510450667415029,0.0352132737826412,0.4878579127044805,0.0,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,2,2.876648467,2259.9999979950717
708,0.5749400605572188,0.9361537626204072,0.0048932084958134,0.2412084939442274,0.4449410708263632,0.0,0.0666289052093963,0.009123545177552,0.3528602048532713,0.3907959497216769,0.0056875572180734,1.0,0.4877382663668489,0.3574364127786952,0.5997946265576635,0.9502865504201942,0.0037644165305748,0.5604671076845649,0.0044395754386595,0.0,0.7173668502201962,0.0185823582619016,0.0582375489052875,,0.1510889036489713,0.0034008645583099,0.2040752918123508,0.5353707342175736,0.0692852686268857,ClC(=Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl,2,2.63263138,1000.0000000406883
709,0.4400423424904707,0.5228234944158086,0.00365407074566,0.4215649658407426,0.2363822512865371,0.011719501361781,0.0092524991155273,0.0072497633910528,0.3417748327893846,0.3252016623934594,9.134120781371808e-05,1.0,0.4924846045054522,0.3587427352482483,0.1426021339562097,0.9573232775237244,0.0,0.3695859131302199,0.0033153140209407,0.0,0.8533474932167759,0.0,0.0060978524863384,,,0.0,0.0347571297728127,0.4882213259404075,0.0,C=C/C=C/OC,2,1.675,1777.8247105297903
710,0.5772371231653655,0.9363813089932032,0.0446327124448227,0.1159543198877327,0.540201750869665,0.0594112875862039,0.135645531751074,0.0558142420498032,0.3471904317398227,0.4296607415303041,0.0635058479857055,1.0,0.766959090602805,0.3571151894225778,0.2745389071743283,0.8493474634282402,0.0396917525725229,0.4439647292371423,0.049582442844058,0.0451058189385285,0.8573420606701788,0.1717616636855399,0.0694873055463587,0.095341603264422,0.2741067457857214,0.1509421401740696,0.2040105910290769,0.4868961914152093,0.1316946354390657,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,2,2.118644676,3579.000001880603
711,0.6024051764301352,0.7585255889968741,0.0158316672934935,0.2981316599502983,0.5338452890395989,0.0,0.0660276257360362,0.0314798062343212,0.3548159292229607,0.339062149819704,0.0758871788764607,1.0,0.5377248184438231,0.3569650566762281,0.1871308404106148,0.9487437336844114,0.0,0.5313261084660656,0.0143639661644007,0.0754854535284803,0.7400990129016844,0.0411241817327059,0.0337092793643677,0.2821376059903194,0.0678358146596844,0.0413910905767852,0.2040017895210413,0.5251143174272926,0.1808379078178288,Clc1ccc(N=Nc2ccc(NCCCN3CCCCC3)c3c2CCCC3)cc1,2,2.563841568,1122.0000003873604
712,0.5749382658475615,0.7610315808311329,0.0330251984401908,0.2668624422471585,0.5132215958103729,0.0706023924964739,0.0099617371332617,0.04462018773663,0.3488888695729292,0.4304532373681842,0.0599066018296624,1.0,0.580681845636794,0.3581812212713535,0.1705980071793657,0.9546481797647254,0.0235981494225823,0.377578873166733,0.0299635423214381,0.0499103975295991,0.8569038675031709,0.0200628419829468,0.0450102481966758,0.1689633558587532,0.1997104411046825,0.0092917411603943,0.0348649529631175,0.4878635274107858,0.0482694940388406,CCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCC)C1C1=COCCO1,2,2.0187314,3499.9999979591144
713,0.3450766454833978,0.752166210391468,0.0,0.2897285115029251,0.3578719450287365,0.0,0.066149969958503,6.257541731269304e-05,0.3526363165027295,0.3385615633498127,0.0087677967453481,1.0,0.5962632681890145,0.3572683418533962,0.4026973040188374,0.9497087067163478,0.0,0.6210565253195959,0.0,0.0902571508509057,0.6008594725143949,0.0181055276248427,0.0232268443989149,0.0912074114891395,0.0512502846513989,0.0045344860777466,0.2040281448970241,0.785714884676382,0.0,ClCc1c(Cl)cc(Cl)cc1Cl,2,1.87373352,3074.9999969447263
714,0.9956566797387888,0.959864363730209,0.0450483976325738,0.2342288629949869,0.5737174775187132,0.083436615226478,0.0109301548775386,0.0573933914849288,0.3488771589998084,0.4241952817521365,0.0942755021861531,1.0,0.59502122751642,0.3575771914746485,0.2010665120481085,0.9515927958532868,0.0579660082768785,0.4239601168944847,0.0408721107738725,0.1274873078805243,0.9951931719722064,0.1159848693844862,0.0487127910014678,0.3030275516082115,0.1156903304416089,0.0801755458094263,0.060828802202696,0.4132593900002813,0.0346750053386682,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1,2,2.145154163,3561.999996373121
715,0.4422709787099199,0.9584052099227208,0.0104119242265286,0.2384293852546532,0.4385179843553307,0.0235816948864559,0.0095019711787779,0.0122672651412479,0.349088088394542,0.3906991880203618,0.0980790688502558,1.0,0.4577828898245734,0.3595223151351848,0.1259163056499501,0.961164861580701,0.0,0.4126120906514016,0.0094466694204486,0.0517788028056728,0.8565473553077484,0.1314387038410821,0.012531140320206,0.082751596900349,0.0287632497431238,0.1419756824315159,0.0348393053136074,0.4879543065263921,0.0,CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C,3,1.678283414,5000.00000083485
716,0.5732477328666736,0.772771769191352,0.0238167818048654,0.2183207622621185,0.4252874201015629,0.0237243870493498,0.4201125887583834,0.0106615570069781,0.34685093131771,0.3984830213697598,9.134120781371808e-05,1.0,0.8725377813180039,0.3570628448451874,0.5497153323456005,0.8652740017586938,0.0104071145654529,0.5554895853753763,0.021608807313087,0.015618680184498,0.8558166142560947,0.0167837217366845,0.0460421142238722,,0.2077020656467969,0.0034008645583099,0.9999738152618288,0.4879715164794752,0.0684911354250258,Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I,2,2.335556694,2750.999997375939
717,0.576519256901521,0.9363693842826156,0.0355391040994477,0.2679954115760706,0.4899858512047745,0.0354438884111308,0.0095347055353308,0.0338331769415759,0.3488710115762445,0.4480161291377458,0.0491308074672149,1.0,0.6403027322466593,0.3584701796204897,0.2037437636773892,0.9563959752685472,0.0228043335577468,0.4121636530355168,0.032244392162497,0.0520192371545402,0.8566656514976779,0.0276419261339603,0.0447358093997401,0.1075812481441206,0.0762575492363935,0.0078247811925409,0.0348497504568478,0.4879010002340005,0.1701793352947576,CCOC(=O)C(C)(C)NC(=O)c1cnc2cccc(C)n2c1=O,1,3.1035916510000003,250.00000023496102
718,0.1422844058265222,0.7326007604542422,0.0,0.3410506449785214,0.3726149874709692,0.0,0.0116866327049264,6.257541731269304e-05,0.3468508420700091,0.3001239374257885,0.0205244918101572,1.0,0.3880177882618,0.3566521007483686,0.1858938743612131,0.94713937009634,0.0,0.5800164333166673,0.0,0.0,0.5892083117633967,0.0084593446035109,0.0,0.1017606829483459,0.0426752498792811,0.0060459814369954,0.0028904201781419,0.7848620150661298,0.0,C=C(C)c1cccc(C(=C)C)c1,3,1.4033777530000002,6251.000004792056
719,0.576158402688322,0.7456740211697739,0.0107088422177794,0.1184603275381295,0.5060797474189864,0.011719501361781,0.1356454545350692,0.0157211767221745,0.354488807100346,0.3423714213649347,0.0361959159056642,1.0,0.6666303457869246,0.3572277330346062,0.2620044964808944,0.8493355607822487,0.0,0.4729515661771623,0.0188035416030602,0.1439202718323669,0.8533597827556362,0.0331033790843925,0.0392705298155198,0.2329415134744629,0.0556383660845314,0.0172057827582339,0.2040105865274424,0.4882402450634694,0.1047110550569368,Cc1ccc(SCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,3,1.719705746,7499.99999887062
720,0.5735176965054609,0.9378633533769368,0.0224826302975118,0.0208932247070312,0.4304212954174977,0.0459661554626285,0.1429084083820743,0.0260704494578574,0.3490682222296778,0.4299986422652931,0.0499645747147606,0.8838418795908283,0.6855459838695322,0.3592305282503582,0.1578380684438703,0.8270247131801985,0.0125181955231511,0.4150343082073804,0.0354483576085199,0.0597353566207408,0.8565851476365666,0.0,0.0444827465859532,0.0268512759476997,0.017271424783737,0.0,0.1748346402591697,0.4879274368463512,0.0707012390090218,CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,1,3.612234609,68.69999999042355
721,0.5957394149216892,0.9361834063484528,0.0238088639917654,0.1191740849860455,0.4454967472500962,0.0,0.1356642044394371,0.0277040499915701,0.3490479009219839,0.4480388036473142,0.06677327590623,1.0,0.635420074688229,0.3596164950381473,0.167171308499839,0.8490503903378704,0.0,0.520875900534579,0.0306891040031608,0.0508766358350572,0.8556892859731086,0.0142330332716634,0.0397135670262698,0.0210798956867775,0.0311069871115477,0.0024334605870882,0.1745026085272006,0.4880197354216408,0.287348620410998,CSc1nnc(C(C)(C)C)c(=O)n1N=CC(C)C,3,1.428759858,9999.999992901614
722,0.581584559318993,0.7400922386137561,0.0376808725430036,0.3372741548769341,0.3572010455893621,0.012180793724421,0.0107043516944977,0.0050394769050991,0.347340204126931,0.4305495433607615,9.134120781371808e-05,1.0,0.7175033863065343,0.3573938834442137,0.221986764822605,0.9509118256974513,0.0048868076169572,0.5244782953922904,0.0341876043892889,0.0530777646239325,0.9952007842767489,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349586024097754,0.4852883709155668,0.3134751119948021,Nc1ccc([N+](=O)[O-])cc1N,2,1.924781533,1820.9999995169499
723,0.5737014066329416,0.7342942791494416,0.0151744888061917,0.2589781974332668,0.4128130055586051,0.0235816948864559,0.0082204137403911,0.01951693513527,0.3490023815498898,0.4587933187430235,0.0681714385393314,1.0,0.5164298071955897,0.3599032749871426,0.1175703742151632,0.963011788838608,0.0,0.4307077834428076,0.0137677125051633,0.0308318529378149,0.856552527862202,0.01366484520812,0.0185515955176826,0.0938997315900081,0.0624063800223332,0.0148095695149779,0.0348394075450279,0.4879539783040938,0.0770649488015434,CNC(=O)OC1CC(C)CCC1C(C)C,1,2.931093602,250.00000012471736
724,0.5769775808516642,0.9378613499125316,0.0247669193768681,0.0157229776809307,0.4874252504260427,0.0342466541008474,0.1437063355727545,0.0318231213099049,0.3252465211484267,0.3794100624492418,0.029998971518738,0.8859761861145483,0.7139880178074847,0.3574511176314912,0.2121361273261224,0.8235003929518011,0.0056513233957859,0.5012748568081891,0.0466083583268978,0.0535126528546587,0.8556775483062077,0.0051802694592421,0.0518111187845827,0.0970160141888664,0.0072535438822354,0.0069812980203296,0.1749161593843122,0.4880021670103863,0.1070569600240644,CCOP(=S)(OCC)SCC(=O)N(CCC#N)c1ccccc1,0,4.394979052,14.999999987696906
725,0.5734054470843304,0.7514014919336923,0.0206021496862566,0.3286479012302154,0.3211559023684959,0.0,0.0109742292155012,6.257541731269304e-05,0.3542930050792214,0.3179705925838661,0.0103079165089854,1.0,0.5299655822266747,0.3571714919519194,0.1696892192780546,0.9497823696062871,0.0,0.6110374962623976,0.0186921930281424,0.0497618667987381,0.6010242976775764,0.0179449798006093,0.0115993154098898,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0174353948250437,0.5357255137459104,0.2425950826068299,Cc1c(N)cccc1N,2,1.84393008,1750.000000054726
726,0.5747142847088733,0.9365912018194624,0.0191690255151527,0.2640827034884398,0.5374779548146326,0.0353011962482369,0.0660276561648454,0.0167971046359763,0.3491193552585152,0.4391655278181412,0.0669617955404196,1.0,0.571644732524497,0.3570366082925424,0.2210892375245201,0.9489511822267612,0.0055595223406923,0.3959134427188356,0.0173919290242632,0.100530920140328,0.8565635630943197,0.0292113241563668,0.0318242987626658,0.2673342229130804,0.0392764237184843,0.0174996530675205,0.2040017900353468,0.4879378478264038,0.0417401983348434,CCCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cccnc1,3,1.627304395,10000.000010998514
727,0.4426445738322762,0.7082480069814451,0.0244779191987173,0.3215145236219764,0.4055425367077242,0.0588828911346929,0.0083360729175693,0.0388463308126635,0.3415545392971176,0.4159774353046636,9.134120781371808e-05,1.0,0.5744401558021798,0.3596637005762796,0.1775485739152804,0.9617328422035584,0.0118500928581839,0.4162866890068395,0.0222086528618379,0.053162224019951,0.8568615338445701,0.0,0.0311306356362707,0.0452008048815491,0.0018133859705588,0.0,0.0348611450915085,0.4878635273376677,0.0,C=CC(=O)OCCOCCOC(=O)C=C,1,2.932913924,250.0000001566477
728,0.5764176110164121,0.7608738683574042,0.0264177834082226,0.319451312346755,0.494000396661113,0.0126340903972739,0.0109748453946593,0.0316349864037975,0.3527080707735664,0.3681991257197981,0.0097486974477096,1.0,0.5902398010261638,0.3573636307881793,0.245688546710056,0.950821431006982,0.0,0.4693838063540253,0.0239686787234424,0.0286317194552897,0.720470337761206,0.0796836442182955,0.0339769318435175,0.2386492184640346,0.0651384274614146,0.035901547664794,0.0347353487290742,0.4883119947355473,0.2310463423481261,OCCn1c(C=Cc2nc3ccccc3[nH]2)nc2ccccc21,2,2.121649751,2299.9999995896096
729,0.5751446283808421,0.7438235970408733,0.0206061085928066,0.228992970965298,0.3614837019612164,0.0109284999221816,0.2091794966886486,0.0051008047451051,0.3544958691563604,0.4039297657348665,9.134120781371808e-05,1.0,0.7486505402277234,0.3573895993784053,0.3172223862012858,0.9503842230922254,0.0,0.4121077850295276,0.0186957849176559,0.0195670613903706,0.85573781430885,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.5908965420497558,0.4880124305652957,0.2153077951855383,Nc1nc2cc(Br)ccc2o1,2,2.328448922,999.9999997886937
730,0.4422693130268826,0.7089828299682128,0.0104119242265286,0.2851290466823228,0.3507691524222135,0.0235816948864559,0.0069766933064445,0.0127756549743119,0.3490876975903316,0.3902688834969285,0.0504321221210816,1.0,0.4742502448818179,0.3609727027414006,0.1082736177748097,0.9681754001684448,0.0,0.4105503965102125,0.0094466694204486,0.0280895348853616,0.8565174476388618,0.0,0.0122516453409883,0.043468736018178,0.0140064392381388,0.0,0.0348392631955032,0.4879543814993766,0.0,CC(C)COC(=O)CC(C)C,3,1.324257755,7500.000006615517
731,0.5911668571328763,0.940065456015986,0.0427324373008175,0.0313332511224111,0.4189472270131024,0.0326887160952503,0.1359123632816657,0.0518480586664427,0.3418063732753123,0.4098044406676409,9.134120781371808e-05,1.0,0.8232512193180829,0.364024568700622,0.1884420698413392,0.8464679265179219,0.0159353717681372,0.5365653739832413,0.0417808588207826,0.0543553061850318,0.858636542257474,0.0,0.0616633179010297,0.0210798956867775,,0.0,0.2040017862714003,0.4858748644501112,0.3052714690332744,CNS(=O)(=O)CCNC(=O)N(CCCl)N=O,0,3.833647442,40.000000005007756
732,0.4423256421768682,0.7069590525133349,0.0177200657178487,0.3215173893252249,0.3491861812274848,0.047020697610018,0.0040768218241868,0.0399992373700805,0.3473364347149673,0.392038519255553,0.0103079165089854,1.0,0.5477684569836612,0.3635590339573292,0.1260991507262481,0.9801428839063674,0.0,0.4128813959217466,0.01607729746233,0.061393305533338,0.856548323093,0.0,0.0247696527145416,0.0140969758704467,,0.0,0.0348438449044425,0.4879289204788829,0.0,COCCOCCOC(C)=O,3,1.209967258,10000.999997071292
733,0.5815770105232094,0.9361355368172438,0.0170787228567469,0.2415533458331577,0.2713724998723041,0.012180793724421,0.0665430528552899,0.0089985785650555,0.3472372716914613,0.5013425123481371,0.0058704337493885,1.0,0.7179401516282651,0.3672405069321952,0.4934296372727995,0.9960838957933448,0.0087742400275971,0.5270658155644676,0.0154954113611465,0.0,0.995200522968248,0.0,0.0339973405588369,,,0.0,0.2040281737302434,0.4852885260324234,0.1731703957510053,O=[N+]([O-])C(Cl)(Cl)Cl,1,3.143953759,117.99999987167584
734,0.5815805172812649,0.7455989499548268,0.0273797976998752,0.3353618388287462,0.3401581854073326,0.012180793724421,0.0106897152821539,0.0050394769050991,0.3473626057639628,0.4400627821996811,9.134120781371808e-05,1.0,0.7058237977752084,0.3574224153737952,0.2378284734899595,0.951001820734936,0.0048868076169572,0.5251810518157798,0.0248415078752177,0.0265388823119662,0.9952007325139428,0.0115556796277628,0.0238341206123303,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349585926613999,0.485288434043358,0.2355472044779709,Nc1ccccc1[N+](=O)[O-],2,1.829157593,2046.9999979673132
735,0.5818338529833798,0.9362190198008952,0.0409152991943625,0.2649926377560174,0.4737620473515395,0.036223780973517,0.0117561558114901,0.0158625741933132,0.3468509313177105,0.4700618048291984,0.0693810815382433,1.0,0.6410723201468737,0.3565545656886591,0.1928225378082507,0.946705921612738,0.0208888223747199,0.5245669100836701,0.0371221781218009,0.0967055144086343,0.9953579296293752,0.0137795712090154,0.0418306455758592,,0.1685976890274326,0.0034008645583099,0.0349796689074193,0.4852275402287712,0.1203042704971742,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,3,1.526792539,8749.99999513721
736,0.574047608067749,0.7633663082197109,0.0147983926839406,0.3243229013592347,0.4600953589091632,0.0237243870493498,0.0116997756616246,0.0233242088065684,0.3489242325067515,0.3908830516555384,0.0103079165089854,1.0,0.5588815494874508,0.3570662153158418,0.2551150574946424,0.9491195514329196,0.0,0.4874997024740801,0.0134264830013828,0.1315558102739789,0.855831612533963,0.0636406616326721,0.019152307194495,0.2217517210873102,0.1360111978789613,0.0282620850298226,0.034814829958925,0.4879716171930648,0.0713639871729346,CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,1,2.881652625,330.0000000539529
737,0.439427973292082,0.731162382613042,0.008008867950672,0.3422421085819658,0.3897503728477042,0.0126340903972739,0.0116782734210381,0.0052246875684245,0.3548197112315843,0.3366140248776353,9.134120781371808e-05,1.0,0.4710602384416982,0.3566970436372595,0.2474972823930125,0.9473448400627013,0.0,0.5945461388417916,0.0072663924857671,0.0,0.7121838140905506,0.0167359490870049,0.0058518597655957,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0347353950627986,0.488312210619791,0.0,Oc1ccc(-c2ccccc2)cc1,3,1.435038124,6251.000004674982
738,0.4422902009185605,0.7401140494328547,0.0184207921772006,0.2929158450647942,0.3996730999875173,0.0362157852837298,0.0660689938734582,0.0174293772923597,0.3472923138555056,0.4486029448394258,0.0193148488112453,1.0,0.6876710365231548,0.3574575441409563,0.2802925737251874,0.9507417454734328,0.0119837555257806,0.3971065892690547,0.0167130619062157,0.0219728006738215,0.8556803958228499,0.0161929921688284,0.0295532522331572,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.204010573809602,0.4879370312569088,0.0,C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O,2,2.617606758,567.0000004194802
739,0.5740523649639455,0.7272308963053818,0.0080405392030721,0.1184883057278451,0.3684632481861576,0.0118621935246749,0.1356451464575384,0.0293595279420268,0.3491236173601128,0.3606797465576475,0.0496900265284907,1.0,0.5573737357076101,0.3624410643982267,0.1222849419692806,0.8493823393980781,0.0,0.5088817836010564,0.0163826080709757,0.0572634389105794,0.8556494072206997,0.0,0.0193193149460205,0.0274402204671038,,0.0,0.174501695029515,0.4880208710176142,0.1118320318675354,CCCN(CCC)C(=O)SCC,2,2.097941207,1511.0000008409916
740,0.1352167595805735,0.5233402210080782,0.0,0.4170523384713926,0.2363822512865371,0.0,0.0099868441140861,6.257541731269304e-05,0.3415288776939392,0.2615074129402613,9.134120781371808e-05,1.0,0.3839263861580276,0.358109663581831,0.1624618733913123,0.9542683187888849,0.0,0.636240918376753,0.0,0.0,0.4615714753701807,0.0,0.0,,,0.0,0.0024700165113548,0.7871954184519621,0.0,C=CC=CC=C,1,2.581575848,210.00000000344087
741,0.5750582006351672,0.7069455370200161,0.0195292860112037,0.3805598602787246,0.204328640270571,0.0247454898138484,0.0040405328778565,0.0112979892194143,0.3472448454013672,0.3513693223014895,0.0103079165089854,1.0,0.6862172710684361,0.3635227365901219,0.1340283157393445,0.9802810090269308,0.0058633814946676,0.5582761599066068,0.0177187909699897,0.0302896683678868,0.8556412245856894,0.0,0.0169934812643353,,,0.0,0.0348082753240204,0.48769017655291,0.2243244807356318,CC(=O)NO,2,1.194207823,4799.99999517305
742,0.4395909111567009,0.9372713208547214,0.016017735901344,0.25906262824107,0.4123475480989921,0.0252681807945478,0.0660273096747912,0.0160488181940844,0.3529369209285528,0.3149836503640305,0.0567452202392478,1.0,0.5540019670585651,0.3571967373977746,0.1764102743769347,0.9496728147082724,0.0111190446813847,0.6123176531842336,0.0145327849715342,0.0500623355591832,0.7123507181482629,0.0109890109890109,0.0171430917011324,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.2040017842105952,0.4882608143316903,0.0,CC(C)(O)CC(C)(O)c1ccc(Cl)cc1,2,2.302397392,1140.0000005385689
743,0.4422718068979481,0.742605812759574,0.0104119242265286,0.253814922867977,0.408428825620565,0.0235816948864559,0.0098359655774035,0.0122672651412479,0.3473647000400105,0.3917851388898316,0.0477382879369879,1.0,0.4960293228111505,0.3592010516455007,0.1710030954837681,0.9596056178813944,0.0,0.4119518778299004,0.0094466694204486,0.0302896683678868,0.8565466007971425,0.0936081140622547,0.0122790083982087,0.1701835735760641,0.1063581234407139,0.1062833921586124,0.0348393085867489,0.4879543323973673,0.0,CC(=O)OC1CC2CC1C1CC=CC21,3,1.4088231569999998,7499.999996163366
744,0.5736913054126787,0.729020017127508,0.0127714325303351,0.290945218915704,0.356890722850045,0.0126340903972739,0.0109559449918436,0.0123490737443579,0.3525897829955293,0.3338051110731309,0.0192231771562905,1.0,0.5423743605900272,0.3572266092358648,0.162199405706802,0.949915716751215,0.0,0.614281040985126,0.0115874355704818,0.0264315859727644,0.7121837402861997,0.0115556796277628,0.0119925747577912,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0347353922804201,0.4883121806747874,0.1052746080849016,CN[C@@H](C)c1cccc(O)c1,2,1.878547646,1999.9999981297678
745,0.593275390955639,0.730016764979543,0.0550842257368514,0.3304735024078111,0.4130110551518017,0.0373514345877362,0.0003558300769302,0.0507379924575108,0.3468509818635061,0.4335231596212013,9.134120781371808e-05,1.0,0.7599639544789385,0.366856440213564,0.2186841926229973,0.9983170230431532,0.0348427470519471,0.5618478508674738,0.0499775506905407,0.0,0.9955145422566348,0.0103605389184842,0.0759373569605809,,,0.0068828659315212,0.0349971071095566,0.4852000776803673,0.525202742020494,O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1,1,3.129097855,164.99999995186153
746,0.5736000958722574,0.7476223673640093,0.0200795740216552,0.2723364939741833,0.4450852060482143,0.0360730931208359,0.0109759432032391,0.0318142765355155,0.3524339199596126,0.3661311115882998,0.057578520708199,1.0,0.5470751118443623,0.3572191555734725,0.1437923789925255,0.9498324976134924,0.0060587090966886,0.3741491190733367,0.0182180636123632,0.07720192077497,0.8537542037422295,0.011912857576339,0.0248906986464656,0.0929560240249584,0.0894159678076787,0.0052359735152472,0.0347718063962369,0.4881715919135551,0.0670285887220944,COc1ccc(OC)c(C(O)C(C)NC(C)C)c1,2,1.85963915,3500.0000032197554
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752,0.5740454113716178,0.7525283542102316,0.0049367564678635,0.2766144081356931,0.4936458657378052,0.011719501361781,0.0116852424164383,0.0249266116892586,0.3524255714469821,0.3348004405163453,0.0578631915832049,1.0,0.4798723076322756,0.3569097986712719,0.1745205294070959,0.9483937518486826,0.0,0.3793722193080905,0.0044790862233077,0.0523209873756009,0.8535994459210708,0.0530904195409075,0.0136863529364704,0.3039704813893282,0.0936448175713002,0.0390499857081113,0.0347526522988852,0.4882402612481209,0.0585328509915794,CCOc1ccc(C2CC(N(CC)CC)c3ccccc32)cc1,2,2.556096246,860.0000001675336
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754,0.5770376925694725,0.7674156647041019,0.0232308636354638,0.3243197920856505,0.4686477444967764,0.0,0.0114109350701703,0.0097176174564247,0.3253615304583164,0.4281321176605065,0.0103079165089854,1.0,0.5879363314682722,0.3568729378390057,0.2846042120598405,0.9483073091878764,0.0,0.4847633888203568,0.0210772076650922,0.0,0.855688829374493,0.0347373351509365,0.0260280332584364,0.2107459420486126,0.0962106536458378,0.0148126545206389,0.0348054197639479,0.4880198234850339,0.188666989060801,Cc1nc2ccccc2c(=O)n1-c1ccccc1C#N,2,2.417112816,1000.000000145295
755,0.9956559087261756,0.7098695985555943,0.0,0.3629141575101299,0.273497521298272,0.0108623524961243,0.0106727215161416,6.257541731269304e-05,0.3548210810227134,0.3303548992942579,9.134120781371808e-05,1.0,0.5163339811206057,0.3574669331935779,0.2437482306796836,0.9511189901408132,0.0,0.627688300649234,0.0,0.0,0.9951916959879932,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.0608287561444568,0.4132597490339031,0.0,Fc1ccccc1,2,1.339387502,4399.000000900734
756,0.5815950867846473,0.7548366242674366,0.0359152002216987,0.3269289616049751,0.3879441941179077,0.012180793724421,0.0111647596807858,0.0050394769050991,0.3251844524771785,0.4541247838781672,9.134120781371808e-05,1.0,0.693884284471805,0.356994170353458,0.3563507148384792,0.948973249295665,0.0048868076169572,0.5135536451468254,0.0325856216662775,0.0265388823119662,0.9952010127321436,0.011912857576339,0.0296050474005219,0.1045351510546594,0.0345428495674741,0.0052359735152472,0.0349586145818215,0.4852883579420034,0.2641659633508409,N#Cc1cccc([N+](=O)[O-])c1C#N,2,2.087925428,1414.0000001560752
757,0.5754882596971307,0.7613962154164409,0.0151942833389417,0.2980177506754533,0.4166605745537349,0.0109284999221816,0.0660272690760926,0.0238814059260301,0.3490527216982284,0.500670015411848,0.0099315739790247,1.0,0.7035032773345835,0.3573869814071463,0.2317746600768069,0.9506031492517074,0.0,0.4255082092781345,0.0137856719527307,0.0219728006738215,0.858055995018511,0.0477704748204543,0.0325934623307639,0.1017606829483459,0.0406773778846502,0.0165119767599663,0.2040017842970309,0.4877816425448094,0.1759455411634132,CN(C)Cn1c(=O)oc2ccc(Cl)cc21,2,2.355380633,999.9999990279352
758,0.4396145552641057,0.7042267289127924,0.016017735901344,0.2789258431505261,0.2393144360165433,0.0252681807945478,0.0660242883672784,0.0291800136870102,0.3524658694710766,0.3047817336264434,0.0090982735100735,1.0,0.6504507444933588,0.3626778928757747,0.1499323969545814,0.9761400685266608,0.0060587090966886,0.6951034677634763,0.0145327849715342,0.0,0.7113907992269087,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040017798149,0.4882590152386026,0.0,OCC(O)CCl,0,3.628546112,26.0000000164598
759,0.574716238972661,0.7640082603461293,0.0155149547694926,0.2288576160891977,0.4382204767573152,0.0235816948864559,0.2091795386246748,0.0111350861614283,0.3417121618368588,0.4197408983276427,9.134120781371808e-05,1.0,0.7366313114939642,0.3566479440424346,0.3437267756038838,0.9469082966467964,0.0059250464290919,0.4516806250438143,0.0140766150033224,0.0772542198712516,0.8566141105286504,0.0248942357850706,0.0310786187597086,0.1351816175777449,0.1055262482315027,0.0086101772198279,0.5908965428972631,0.4879542420309234,0.0753315936454153,C=CC(=O)Oc1c(Br)cc(Cl)c2cccnc12,3,1.4949195030000002,10000.000005499076
760,0.5747366959247395,0.763596952508065,0.0190581761317524,0.3009580261419599,0.4406282974630945,0.011719501361781,0.0117041890561842,0.0122879927188453,0.3526841424090357,0.3697225579235865,0.0379892600421372,1.0,0.5569160961086472,0.3565527220085011,0.2012747404195138,0.9468229338484982,0.0,0.3751696841926742,0.0172913561178858,0.0733539077781199,0.8535876666981682,0.0365896987643756,0.0192384063905357,0.1977432392074253,0.1055262482315027,0.0218812574823474,0.034757183023694,0.4882211645732373,0.1431347631862463,COc1ccc2nc3c(c(N)c2c1)CCCC3,2,2.482,752.4824924155266
761,0.4422127582994943,0.9376355424545084,0.0140659949721886,0.0296975484291203,0.2707471917108931,0.0336788742236962,0.1358045138408773,0.0211743238640398,0.3502677456307361,0.4220829503670235,9.134120781371808e-05,0.8785910919743064,0.6322821427865296,0.3673270289446085,0.1280734582109692,0.8679145045283033,0.0075394442534882,0.5242789921183351,0.0162856270541118,0.0913642673622128,0.8545903955040718,0.0,0.0246138327142983,,,0.0,0.1650819255945123,0.4881206005155651,0.0,COP(C)(=O)OC,3,1.190706384,7998.000005810553
762,0.4431557346226236,0.941512445408241,0.0430491498248183,0.0284017075137762,0.3832153672851903,0.0669212259356986,0.1360946652236573,0.0575344281622982,0.346328132816587,0.4207441900600994,9.134120781371808e-05,1.0,0.685178190976686,0.364063809419105,0.1753063576474323,0.8436130805253782,0.0491120065781318,0.5150497381467558,0.0450782133941559,0.0,0.8553260116477126,0.0,0.0484371426733285,,,0.0,0.1745630657335523,0.4878889133778006,0.0,O=S(=O)(CCO)CS(=O)(=O)CCO,2,1.860859969,3200.0000024677784
763,0.5815998202873274,0.7756676851777617,0.0337892674043429,0.3052456052607703,0.5080673147251014,0.0238843239598958,0.0121885403616561,0.0374734873882357,0.3473039138142497,0.4840113700034313,0.0095658209163945,1.0,0.6311239945323899,0.3561728009390505,0.2132088260973092,0.945025380982606,0.0048868076169572,0.2521954895418086,0.0306567769975395,0.1082483663911884,0.995353237090422,0.0331651090618757,0.0448944738024204,0.2393386186929665,0.1206974001869901,0.0146828195105527,0.0349596107357368,0.4852871643926476,0.2068562151540001,CN(C)CCCNc1c2ccccc2[n+]([O-])c2cccc([N+](=O)[O-])c12,1,3.490575177,109.99999987470872
764,0.9965241750077148,0.9361873474193,0.0354401314356974,0.2286692096192969,0.5191241872535344,0.0569486449372152,0.2092529936926543,0.0171407645688189,0.3468509032877859,0.4990931483479231,0.009205005846731,1.0,0.8911656645869401,0.3572031466957243,0.363186509900412,0.949885945277118,0.0383619749928915,0.5024645078767931,0.03215459492466,0.1160719194208931,0.9967240469791004,0.0283731432320317,0.0779267253308773,0.1455887805273287,0.1418691036351799,0.0090689721554932,0.590914013111819,0.4131880785567398,0.1439938197701022,CN(c1c(Br)cc(Br)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F,0,5.284756239,2.9999999978514618
765,0.5738669339527409,0.5104469559172412,0.0278350719531265,0.3196535830278222,0.3315946112636264,0.0126340903972739,0.0037846756798652,0.0449834674234474,0.352425422756789,0.2529407237995711,9.134120781371808e-05,1.0,0.5575411839226556,0.3638550550576191,0.0845792655501759,0.9827976585444024,0.0,0.6580818099675413,0.0252545751692677,0.1431585972764485,0.7110141848105709,0.0,0.0243556220914855,,,0.0,0.0347353113852377,0.4883121384414479,0.3517334377882753,NCCNCCNCCO,2,1.5023917219999998,4630.000002944704
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767,0.5736929042346965,0.7404411188658097,0.0195292860112037,0.3153637307886165,0.4003630411505662,0.0244962839219488,0.0109801276913821,0.0181952695447856,0.3491285414807911,0.3640483107801366,0.0292568759261472,1.0,0.5673826467874029,0.357202923683375,0.1736651992084755,0.94979803023525,0.0,0.5279354472556863,0.0177187909699897,0.0832601366526176,0.8556421015217394,0.01366484520812,0.0179845412294322,0.1205109022544752,0.0426752498792811,0.0052359735152472,0.0348063100018102,0.4880126203274586,0.0842780487482206,CCCC(=O)c1ccc(NC)c(O)c1,2,1.742042469,3499.999998946605
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828,0.4421556613498563,0.9378639759416688,0.0140659949721886,0.0244088737893921,0.4236177686972038,0.0336788742236962,0.1391438294731831,0.0125568472078431,0.3516292527231827,0.4991269644418377,0.029998971518738,0.8608999788240276,0.6396642228746398,0.3574632362467783,0.1882377870297545,0.8419626768605429,0.0067472271147498,0.4547904182118803,0.0253731075232125,0.0251673370741379,0.8547006589180098,0.0063445084526332,0.0331900528338408,0.0437713734641514,,0.0069812980203296,0.1745771084851976,0.4881261277652531,0.0,CCCSP(=O)(OCC)Oc1ccccc1,1,2.94564381,294.9999999046291
829,0.4424336209625543,0.7419774172705149,0.0411963815594132,0.2610482107685593,0.3742181159472137,0.0733461596029526,0.0065507895445391,0.0526194121509113,0.34179941921578,0.446081097997795,0.0361190704168532,1.0,0.6121723106584304,0.3613654970391807,0.2008973728073657,0.9698597191057612,0.0301598828158465,0.4226139725999845,0.0373772022772579,0.0,0.8565760916746248,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0160748009946256,0.0348519500291009,0.4879050612439686,0.0,O=CC(O)C1OC(=O)C(O)C1O,3,1.216,10710.716896521293
830,0.609006272125413,0.7398984951794181,0.0343197608820443,0.1180087533228546,0.3987293496807328,0.0118621935246749,0.1356450425827321,0.0322767404039066,0.3473360788554145,0.3381330270148203,0.0379285873705743,1.0,0.7074202259142977,0.3626053433650832,0.1791543053093574,0.8493959302183304,0.0,0.5361217077254948,0.0402255706614464,0.0818885914147893,0.8556404653642654,0.0176865462444915,0.0451171496734058,0.0419685698088556,0.0029014175528941,0.0061562224411596,0.1745016943028432,0.4880205868927891,0.4417130303788556,CCn1nnnc1CSCCC(N)=O,2,2.634037715,500.0000001095125
831,0.5815759478334093,0.9378689153258511,0.024386864348067,0.0199829923605505,0.4542128670999887,0.0345652543005936,0.142933073556151,0.0174388678788939,0.3472619272691462,0.4364038232975559,0.0397479994135888,0.8872497057692279,0.7829944288936909,0.3574364302211331,0.2287231129454718,0.8266033262793394,0.0113303481514816,0.4283719290785728,0.0371760564645031,0.0800346241727178,0.9952012758669192,0.01366484520812,0.0503889157564952,0.0837661597312373,0.028336852384863,0.0052359735152472,0.2040017900388031,0.4852863715326705,0.0663161667195304,CCP(=S)(Oc1ccc([N+](=O)[O-])cc1Cl)OC(C)C,0,4.005043701,32.000000005114984
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869,0.5742090085166851,0.7082635290410002,0.0230408361210633,0.3444063946948875,0.3502195139519929,0.0237243870493498,0.0083317587387089,0.0187468148153036,0.3415545510717327,0.3612031292724501,9.134120781371808e-05,1.0,0.6562980896920615,0.3596567525543541,0.1812026464685406,0.961751415466343,0.0,0.5572549643661984,0.0209047969684452,0.0,0.8558176590937109,0.0,0.0244462461705997,0.0359502577422781,0.0036267719411177,0.0,0.0348148357838178,0.4879708794416093,0.2223430177756862,C=CC(=O)NCNC(=O)C=C,1,2.596932448,390.0000003455714
870,0.5732443060919101,0.494889799727604,0.0103010748431283,0.3432904677885576,0.1572283478293697,0.0,0.0082069208987133,0.006678571760182,0.3417001880200047,0.2326937257710633,9.134120781371808e-05,1.0,0.4834678753255075,0.3596895017857535,0.0948573660247206,0.9620256526765372,0.0,0.6814952955874525,0.0093460965140712,0.0286317194552897,0.434007527577578,0.0,0.0055000528951301,,,0.0,0.0174246388402693,0.5357767074220848,0.2588207073773828,C=CCN,1,2.735416385,104.99999992237541
871,0.5747332907746843,0.7548141570928504,0.0166630376689958,0.1126334498201894,0.4044025362070608,0.011719501361781,0.135873789518877,0.0117796028857812,0.3490361255690197,0.4344378876422495,0.0205244918101572,1.0,0.6675011963540384,0.3571566931539393,0.2314905230573854,0.8449741789876241,0.0,0.3795618584429375,0.0252617589482947,0.0,0.855669143102172,0.0413547524225195,0.0258741384461273,0.0817444642290364,0.071686106072974,0.0292856956108535,0.1745125523418029,0.4880092254454137,0.0903944122452441,CCOc1cc(C)c2[nH]c(=O)sc2c1,2,1.7186469830000002,3999.999999830785
872,0.4428045192970498,0.9376396122373132,0.0220748629228607,0.0310045915073111,0.4394966258345162,0.0457856935472754,0.1357380829055853,0.0232557609642387,0.3504376866772478,0.527805361058949,0.0837656102429487,0.8203613694483698,0.642158729322202,0.3611738325646939,0.1515343939414472,0.8697151576411278,0.0125651080813391,0.5622210068444224,0.0235520195398789,0.0280895348853616,0.8546033832822403,0.0,0.0430985483898032,0.0198708789178937,,0.0,0.2040149894990661,0.4881067852013706,0.0,CCCCCCCCOP(=O)(O)OCCC(Cl)Cl,3,1.506706419,10000.99999245102
873,0.5769793775539667,0.710783903110765,0.0145212692254399,0.3625148898878375,0.2985561108916494,0.0,0.0096775067462612,0.0051008047451051,0.3253653770606338,0.3504507617485736,9.134120781371808e-05,1.0,0.5686047385017109,0.358295867319728,0.2923669537264862,0.9554981223144589,0.0,0.5133508786847338,0.0131750507354393,0.0542193706370654,0.7231030309102419,0.0063445084526332,0.0123387613282225,0.0451049125951579,,0.0054076901935295,0.0177830715697059,0.5348748485439525,0.2903178383937772,N#Cc1cccnc1,2,1.959834685,1142.0000012620567
874,0.573767838312153,0.7134739358292792,0.0095251291593261,0.2815739491596452,0.4792198450519705,0.0,0.010719951710529,0.0122777884369233,0.3524210606951432,0.3167099771395481,0.1171192331437778,1.0,0.4381044047802315,0.3574272866197233,0.1193121169988861,0.9510175021892014,0.0,0.5913220669417569,0.0086420861694294,0.1026250387442671,0.5871691028462217,0.0103605389184842,0.013422959454871,0.1731425241389452,0.0427927130503881,0.0060459814369954,0.0174706202454641,0.5356425874898776,0.1148464942048338,CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1,2,2.614386954,739.9999994930843
875,0.1270394462172646,0.725064480958005,0.0,0.2654950658391017,0.3203385613453064,0.0,0.0080201774934042,6.257541731269304e-05,0.3530657701927166,0.2080885542819267,0.0678968903530616,1.0,0.3578440242395344,0.3600582099614705,0.0947694261449321,0.9637986709950354,0.0,0.6951366044213313,0.0,0.0,0.4426300307462261,0.0051802694592421,0.0,0.0612533319278681,0.0145070877644708,0.0222143542724669,0.0019836066936067,0.790314834380605,0.0,CC(C)C1CCCCC1,3,1.1012073059999998,10000.00000987976
876,0.5752520531611223,0.9393176471188456,0.0700686870286426,0.2415267829396919,0.6189179837981077,0.1069608699430977,0.0103868665465776,0.0824003314152035,0.3488886126393123,0.4401365729205253,0.0375217126358162,1.0,0.6338293993902396,0.3583415192205442,0.2370872612956022,0.9555349954182922,0.0405085778654624,0.4146991671626784,0.063572852499057,0.2168774825482617,0.8574973102584136,0.0378963396923872,0.0831367209238712,0.4395300851980018,0.0917304330182085,0.0327379379103515,0.0349000735897208,0.4878635210538504,0.1065144128973218,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,3,1.806620153,9999.99999045204
877,0.996187748063288,0.7477635427791587,0.010206061085928,0.1184693982475796,0.4103147770811023,0.032587057488373,0.1356451335582525,0.0159545077227518,0.3527137827086941,0.4490891636745399,0.0273911658867248,1.0,0.7505543008051502,0.3596927802978967,0.2469418786543906,0.8493949864455003,0.0118192299300899,0.5320018003999103,0.0183473716348484,0.1052761091140398,0.9959989989204177,0.0125062767852494,0.0370709984656239,0.0690943853842784,0.0252452654658065,0.0036275888621972,0.1745016966442741,0.413163235476894,0.168070876312442,Cc1ccnc(SCCC(F)=C(F)F)n1,2,2.443329737,843.9999999155245
878,0.4422716251819183,0.9379362087129304,0.0104119242265286,0.2565385893744677,0.4639368307387533,0.0235816948864559,0.0116840054944707,0.0122672651412479,0.3253547341230194,0.4007844384584157,0.0798722050256849,1.0,0.4643473538548384,0.3564705925563772,0.1547880611642745,0.946236108483844,0.0060587090966886,0.4312411983384744,0.0094466694204486,0.0,0.8565501775344854,0.1298762784643589,0.0125079089193707,0.0932253980980195,0.0806890550555168,0.1526170872377261,0.0348393222355285,0.4879542623310809,0.0,C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)/C(C)=C/CC,2,2.213081156,1680.00000033291
879,0.4425724277555638,0.9679558474051518,0.0295334428630812,0.2260871387410482,0.4607714730273332,0.0489925678438977,0.0663733182876888,0.0366903411057605,0.3468498560696421,0.4296856595591312,0.0208701100938252,1.0,0.745527861025992,0.3588648262687335,0.4197562435942117,0.9571759194030368,0.0375754406736869,0.5801753137113452,0.02679549577055,0.0,0.8558336116407534,0.1797303156704522,0.0577569633369145,,0.1042513645624048,0.1179339973395064,0.2040473392659343,0.4878636913662256,0.0,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,2,2.341803253,1769.999998161112
880,0.4422704501376939,0.7272468452687582,0.0104119242265286,0.2753887139420749,0.4405223126432882,0.0235816948864559,0.007491944686275,0.0127756549743119,0.3491070278579935,0.3926136626699494,0.1167534800811477,1.0,0.4379473440926377,0.3607409412708836,0.1026018572902612,0.9670084430211536,0.0,0.4108240997770384,0.0094466694204486,0.0,0.8565199364368217,0.0,0.0124884630422906,0.1176038069519632,0.0190096627068851,0.0,0.0348392979337536,0.4879542781477187,0.0,CCCCC(CC)COC(=O)C(CC)CCCC,3,1.408925405,10001.000001942302
881,0.5771405006257779,0.5120655915046325,0.0224905481106118,0.3209572319364913,0.312211514660581,0.011719501361781,0.0053118025491503,0.0134201716986649,0.3250770614240548,0.3149859702078539,0.0190403006249754,1.0,0.6413052936581901,0.3622731833176597,0.1900215936839058,0.9754258714608648,0.0,0.49568551758676,0.0204055243260717,0.0,0.8532394268516621,0.0,0.0178570405962267,,,0.0,0.0347525438086087,0.4882403670315612,0.2370340572539979,N#CCCOCCC#N,2,1.642135801,2829.9999978713304
882,0.4395820945008972,0.5067453982125402,0.016017735901344,0.1180059031179342,0.2654883583347613,0.0252681807945478,0.1356449891581858,0.0353753433005971,0.3524258177424204,0.2541706724584762,9.134120781371808e-05,1.0,0.6021191208795375,0.3640558653942685,0.1285327967205613,0.8493968559578072,0.0,0.6871676326857601,0.023620265440635,0.0503346741482759,0.711166651841632,0.0,0.0177031369988587,,,0.0,0.1745016910033248,0.4882608549198948,0.0,OCCSCCO,3,1.266830651,6610.000000760342
883,0.5815760326190216,0.9378629767864072,0.0311447178289356,0.0244289638538304,0.4344431241254302,0.0458596679481173,0.1391530168980027,0.0185505283617576,0.3472894493090039,0.499123239940889,9.134120781371808e-05,0.8502672818262619,0.8703783592340306,0.3574364101245793,0.2774708157546079,0.8417113986545767,0.011634034731707,0.455118467989856,0.040868518884359,0.0841814017893836,0.9952013467115256,0.01366484520812,0.0560595462462993,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017892663395,0.4852852365306251,0.0740584453048208,COP(=O)(Oc1ccc([N+](=O)[O-])c(Cl)c1)SC,1,3.474,99.93431530510087
884,0.5751772257802126,0.747626023092981,0.0087095944100239,0.3502441516955349,0.4032480799119986,0.0,0.0107280467282192,0.0046793881286322,0.3490917723881896,0.4038707729427589,0.0103079165089854,1.0,0.5459159918049229,0.3574473159317179,0.2353177474402729,0.9510849892753984,0.0,0.4833998403540706,0.0079021569296528,0.078529501029868,0.8556806436332163,0.020597102299143,0.0132723679781135,0.1233372442950539,0.016606469981961,0.0116644951037222,0.0348053957251579,0.4880199579369703,0.0991928139654324,Cc1ccc(=O)n(-c2ccccc2)c1,2,2.15543218,1294.9999991559666
885,0.5746709240736048,0.735847883085348,0.0093232249252756,0.3089444574106271,0.460883563812944,0.0118621935246749,0.0063332653871105,0.0425298151164574,0.3491199114173297,0.3861005534221974,0.1167534800811477,1.0,0.4704563517517927,0.3618783294909728,0.098300595001871,0.9727807075645092,0.0,0.5037456420197993,0.008458899804242,0.1145268778211588,0.8556647083339481,0.0,0.0204966224623929,0.0537025518953995,,0.0,0.0348052332305185,0.4880204339009231,0.1371210984659429,CCCCN(CCCC)C(=O)N(CCCC)CCCC,3,1.454020525,10000.999996481622
886,0.5815762670992302,0.9378629767864072,0.0347987885745956,0.0307411135195196,0.4344431241254303,0.0570518982362036,0.1357304873567187,0.0194138528525794,0.3472894493090044,0.5700219177044217,9.134120781371808e-05,0.8312089067292052,0.8119239339700328,0.3574364101242365,0.2597634275003509,0.869821493461621,0.0126515040798492,0.4692021371997026,0.035096352436199,0.1152850389548348,0.995201490075542,0.01366484520812,0.0560595462462993,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017870025492,0.4852841644409511,0.0740584453048208,COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1,0,4.449614143,10.000000004803526
887,0.5749410458484492,0.9379663811656092,0.0129020764464854,0.2567963267472088,0.4045159203851031,0.0126340903972739,0.0110848052984054,0.0178026264511559,0.3526920673201183,0.3339277211344776,0.0372471644495463,1.0,0.5275301678692851,0.3571581466935317,0.1832526596254216,0.9496169792821856,0.0,0.5505809081604227,0.0117059679244266,0.0286317194552897,0.7180309430121873,0.0333445423036719,0.0124839623758581,0.0881211209540225,0.0072535438822354,0.0271099151957479,0.0347355000373343,0.4883117917495643,0.0889248488042388,CCC1(c2ccccc2)CCN=C1O,2,2.281419052,989.9999994026608
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896,0.5763657049845039,0.9361528581064096,0.0129020764464854,0.1187238198019171,0.3360090477576718,0.0128832962891735,0.1356640619796452,0.0232397036576371,0.3523985387294452,0.2840283850373813,0.0307410671113289,1.0,0.5898481119876883,0.3600246150321352,0.1288886657671243,0.8490512838139043,0.0,0.6223798563276373,0.0207934483935274,0.0488566049944492,0.728851538964874,0.0,0.0180124385679018,0.0129087470659252,,0.0,0.1745026033244686,0.4877002165245536,0.1162946927714645,CSC/C(=N\O)C(C)(C)C,2,2.297,813.8672745807017
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900,0.4399653073810681,0.936707665471682,0.0049605099071636,0.257102593332717,0.322921241183014,0.011719501361781,0.0081256640213371,0.0124033920325368,0.353272480780006,0.2944184562557082,0.0586969588307505,1.0,0.4379473440926377,0.3599358580662296,0.1026018572902611,0.9631922941379666,0.0,0.5083917274524465,0.0045006375603886,0.0,0.8536299114098275,0.0466224251331789,0.0062693470722912,,,0.0444287085449339,0.0347536508168626,0.4882434667441575,0.0,CC(C)(C)CC1(C)CO1,2,1.415973734,4919.999999205471
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902,0.5750179861638423,0.7611482109077752,0.0460104119242265,0.1172485285058776,0.4997654053309266,0.0489925678438977,0.1356452102838515,0.0506631965343076,0.3472590920927716,0.4475844260571868,0.02585147835426,1.0,0.766649799457609,0.357243691073462,0.2659882781006008,0.8493895370212244,0.0291165449811024,0.530145371647627,0.0508324203947486,0.0251673370741379,0.8558362632816153,0.0932516254912574,0.0559827355454914,0.1421516801942001,0.1715436885241941,0.0817701777841141,0.2040017902113171,0.4879096108979297,0.157447377659165,NC(/C(O)=N/C1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,3,1.5655848280000002,10001.000008463641
903,0.4427737176590391,0.94006348317578,0.0215245749124091,0.0303432946778621,0.2946231170265868,0.0334606129678493,0.1359636534914836,0.0320438580521957,0.3467984317568723,0.3662413267195848,0.0103079165089854,1.0,0.6296511153067776,0.363778490902985,0.137535430501539,0.845145571228502,0.0097643157379881,0.5121722445406309,0.0225391066970779,0.0251673370741379,0.8550162941883199,0.0,0.0239293826385672,,,0.0,0.1745494713158255,0.4879755518992489,0.0,CCS(=O)(=O)CCO,3,1.140426904,10001.000000892729
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906,0.5740618603377887,0.9376400621997834,0.0184524634296007,0.0148196304760196,0.4476579024894002,0.0349166173374361,0.1437415504534329,0.0368240980408065,0.3489242325067526,0.3971898624459801,9.134120781371808e-05,0.9098754615137504,0.7712929484529705,0.3570662153158416,0.2668750099214221,0.8230091151232536,0.0054260711863822,0.5164652157308022,0.0408792945528995,0.0311036371654511,0.8558687304241094,0.0549442366136861,0.0447625770410738,0.1097608818684154,0.0615483608011545,0.022339848892235,0.1749161442051748,0.4879716171930648,0.0768045822878305,COP(C)(=S)SCN1C(=O)c2ccccc2C1=O,0,4.70088968,5.999999999197346
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909,0.5777976956999977,0.9361480753355604,0.0322175815039885,0.2683202000424467,0.4541208623393094,0.0118621935246749,0.0092980789115046,0.0276491710460379,0.3252459414632695,0.3650895666288215,0.0491308074672149,1.0,0.6160783770835093,0.358654932498937,0.1924799091197713,0.9572197372140588,0.005497857406268,0.5242574007687287,0.0292307968606885,0.0816308061766588,0.8556518499667002,0.0063445084526332,0.038553663928166,0.06067239631737,0.017271424783737,0.0054076901935295,0.0348051699744724,0.4880206024568927,0.3258489288204033,CC(=O)N(/C(=N/c1cccnc1)NC#N)C(C)(C)C,2,2.624949174,614.9999997065695
910,0.5738299583195949,0.9367794552292472,0.0122448979591836,0.0276672973216352,0.410592029189633,0.0328512176329117,0.6409613971240538,0.0470097581223784,0.3524256358786761,0.5939116130296205,0.0511742177136724,1.0,0.5728974241740129,0.3636283963832089,0.1192024118977697,0.4911706671306316,0.0088995459847056,0.500029717798699,0.0111097142651891,0.0867105110487778,0.8539524108135694,0.0,0.034308730148921,,,0.0,0.1399250774979376,0.4882797866118582,0.0886028406525967,CCO[Si](OCC)(OCC)N(CC)CC,2,2.496745195,750.0000001998341
911,0.5740451038114183,0.9379477875739772,0.0221065341752607,0.2571442365809241,0.4776422852429488,0.0471633897729119,0.0078978150617243,0.0502899690054504,0.3489073449653257,0.4403172627894414,0.0890721365479959,1.0,0.5244627160908173,0.3601475747309295,0.1176432003982998,0.9639859180116362,0.0172249343843868,0.4110899545403352,0.0200571110432642,0.0286317194552897,0.8568485092348059,0.0,0.0317232672507351,0.0695195837789244,0.0072535438822354,0.0,0.0348578705774164,0.4878636637007759,0.0598358611168825,CCCCC(CC)(C(=O)OCC)C(=O)OCCN(CC)CC,2,2.69411536,637.9999999550029
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913,0.5758032578800247,0.9361490102544467,0.0138601318315881,0.1158678516652567,0.3733474387464768,0.011719501361781,0.1357574659018305,0.0162007490259651,0.352425768008246,0.4077035369674767,0.0159041325192452,1.0,0.9057303884908608,0.3637064749521986,0.3418091421821526,0.8481118047119217,0.0037644165305748,0.4078778379544995,0.0227187011727519,0.0504518275097238,0.8536044674310699,0.024384081499972,0.0433816518326372,0.0091278625869376,0.0072535438822354,0.012105689575036,0.2040281860065783,0.4882402301692224,0.2099268927603788,CCOc1nc(C(Cl)(Cl)Cl)ns1,2,2.371412755,1052.5000007766082
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924,0.573608850937062,0.7458165799597987,0.0167224212672459,0.3369639052901952,0.4145079292302978,0.0227906934468565,0.0107104484245914,0.006034055035829,0.3491637461071759,0.390072483217272,0.0103079165089854,1.0,0.5865944268065878,0.3574514281336949,0.237443226568653,0.9510929108201928,0.0,0.3661166195551055,0.0151721413049334,0.024880933399369,0.8557135161680186,0.0225375006214616,0.0191985357970805,0.1133783403100182,0.0456588129002588,0.0180884751565631,0.034816158986514,0.4879678391106193,0.0843120977463959,Cc1occc1C(=O)Nc1ccccc1,3,1.303638509,10000.999995089855
925,0.5747748012751599,0.7629940908724201,0.0466280013460282,0.2519060054943159,0.6089875679950871,0.105760896581817,0.0118483405500464,0.0908185501666864,0.3488644862436456,0.4415656312943227,0.0554439055853811,1.0,0.5895491817779058,0.356623251902805,0.1947467060877849,0.947005634947459,0.0239164929046684,0.375134322131636,0.0423052746897505,0.1875131583160574,0.8570499442706402,0.0980703701354224,0.0711591513055414,0.4533560243074734,0.4122177649109613,0.0526251849196487,0.0348807506738765,0.4878610583016604,0.0628198130709111,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,1,3.16114545,419.99999954195783
926,0.5956507007991936,0.7412796611326226,0.0216552188285595,0.2669288491581292,0.3209050782801612,0.0,0.1358656312327827,0.0103709377474063,0.3490387754914934,0.3730505749018537,0.0103079165089854,1.0,0.6815547856828108,0.3589590969808724,0.224809818735614,0.8449984552178443,0.0,0.5606900123983868,0.0311740090874804,0.0249095518360074,0.7167393925462435,0.0179449798006093,0.0246790214051291,0.0307370380080616,0.0239506741958061,0.0035123978125444,0.1745121558663168,0.5276551684513087,0.3949009153119177,Cc1cc(=S)c(N)n[nH]1,2,1.854264521,1975.0000000111766
927,0.4394244349930556,0.9349726855007942,0.008008867950672,0.1179946351724549,0.4278554575583907,0.0126340903972739,0.1356451052018389,0.0230260431757451,0.3524204860775158,0.2524450209025034,0.1162859326748267,1.0,0.4494666050881168,0.3600332267294587,0.1024871102500847,0.8493949429432567,0.0,0.6810936139958801,0.0163538729548678,0.0251673370741379,0.7113017691664673,0.0,0.0121631718127236,0.0234267379099832,,0.0,0.1745016953713222,0.4883122229145425,0.0,CC(O)CSCCCCCCCCC(C)(C)C,3,1.540724791,7499.999994091742
928,0.6044490076458635,0.7577101392838616,0.0201983412181555,0.3330260172907809,0.4571863929588364,0.0118621935246749,0.0106917258807188,0.0393763718830209,0.3491459220033447,0.4021807281793128,0.0307410671113289,1.0,0.5938781137115006,0.357450387159925,0.1898129409670005,0.9510910139859762,0.0,0.5046620181216274,0.0183258202977676,0.0572634389105794,0.8556568296852233,0.0323788731259202,0.0338505276744347,0.1015946954394721,0.0456588129002588,0.0167151403686828,0.0348051559748777,0.4880206740370203,0.2770798841255074,CCN(CC)C(=O)c1nnn(-c2ccccc2)c1C,1,2.713196434,499.99999968368047
929,0.5764985031009859,0.7645910423061865,0.0467942754211286,0.3100828012332236,0.5440846686147698,0.0607120692056787,0.0112818633915647,0.0317541026082935,0.3468392702695287,0.4214655849115008,0.0681714385393314,1.0,0.6120426634839149,0.3570136709160025,0.2195506064694891,0.9488009840911424,0.0059250464290919,0.3858465835272764,0.0424561340493166,0.1553251520107502,0.8560581109506216,0.0411344823046684,0.0501035389457405,0.323513742753829,0.1491473410393817,0.0123592672702875,0.0348554049491597,0.4878974944960177,0.087283759214805,CCCc1c(OCc2cccn3c(=O)c(CCC(=O)O)cnc23)ccc(C(C)=O)c1O,2,2.025769616,4000.000001470205
930,0.5735997458878475,0.9379667634216686,0.004762564579663,0.2557292271329194,0.4858102589221784,0.0,0.0116057186505614,0.0122777884369233,0.3530537294875437,0.3020025656396157,0.08424322046249,1.0,0.4334238483608548,0.3568899637995611,0.1721519646036048,0.9483029206933444,0.0,0.5919830752517306,0.0043210430847147,0.0765524398658402,0.592242860434105,0.0207847421764643,0.0065886412551053,0.2084325079190989,0.0239506741958061,0.0296705165864011,0.0174594485497685,0.5356919107749303,0.0563722443076887,CC(C)NC1CCC(c2ccccc2)(c2ccccc2)CC1,2,2.673051987,622.9999999900648
931,0.5732472206702026,0.7438830853392446,0.0103010748431283,0.292291414591899,0.3403729217590939,0.0,0.0661211518474508,6.257541731269304e-05,0.3543192997032316,0.3502148069291416,9.134120781371808e-05,1.0,0.6969282502029283,0.3574384730941415,0.3676652342022609,0.9505931479713282,0.0,0.6332281555030093,0.0093460965140712,0.0,0.5961701225661981,0.0195360195360195,0.0231979861636149,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040193762539904,0.5357765646010695,0.1091647535592561,Nc1cc(Cl)c(Cl)cc1Cl,3,1.497333483,6251.000001699198
932,0.1427487308979418,0.7385205279765596,0.0,0.3399362919470647,0.4025979723994648,0.0,0.011798304176783,6.257541731269304e-05,0.3491925966449101,0.307445167962336,9.134120781371808e-05,1.0,0.3880177882618,0.3566433701001484,0.2405685432909814,0.9470966684427412,0.0,0.5868672971294537,0.0,0.0,0.5929325727495435,0.0103605389184842,0.0,0.1519428484264471,0.0345428495674741,0.0139625960406593,0.0029180395518081,0.7848480382250305,0.0,C=C(c1ccccc1)c1ccccc1,2,1.816384683,2751.0000000112937
933,0.5741331750959875,0.936379153980668,0.0379817494408044,0.1159547636059922,0.5135746604720601,0.0599401723330797,0.1356454723629304,0.0567718566131394,0.3472072185608204,0.4282401052247891,0.0819872599965463,1.0,0.6600447149877959,0.3574631049353063,0.2078521030108209,0.8493476166231632,0.028689669947062,0.3929830481195898,0.043548068461414,0.0207670701090875,0.8560517169971403,0.1361244670699185,0.0509139940543222,0.1155684258786705,0.1298942427869766,0.1427529034332522,0.1745017017994781,0.4878991634777748,0.1026619673484249,CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.878951655,5001.000000294654
934,0.9970745778566352,0.9386270748680337,0.00365407074566,0.2544769301602793,0.3700197332347116,0.0877559688346515,0.0051170136917927,0.0256553690554355,0.3524237661853582,0.523928548336774,0.0273256027879081,1.0,0.680567553893885,0.3626298155076116,0.2471289917189196,0.976191455073021,0.0251295026025558,0.5541828506838796,0.0033153140209407,0.0,0.9971366812537334,0.0,0.0455379089033883,0.0064543735329626,,0.0,0.0609092489424129,0.4130334780153506,0.0,FCOC(C(F)(F)F)C(F)(F)F,3,1.301101641,10001.000004107102
935,0.44342276461581,0.7578062143265125,0.0379936261604544,0.3161489246856656,0.4550235357804251,0.0826072781840428,0.0086533301084245,0.0241997010826053,0.3488603303460673,0.5301301610375034,0.0584224106444807,1.0,0.5962264102440241,0.3592992758272497,0.2081000656617768,0.959716211823581,0.0351331138751039,0.4551726729936322,0.0344713636608537,0.0561790697707233,0.8578162719073658,0.035536121523511,0.0434257044607646,0.0795930569081823,0.0962106536458378,0.0090689721554932,0.0348964308304631,0.4878196053940741,0.0,CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O,3,1.431701384,10000.999993427426
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937,0.4399129795006338,0.9679448848640112,0.00365407074566,0.2260463705694242,0.433416749898494,0.011719501361781,0.0663732226655968,0.0276551502522427,0.3540617525605824,0.3733966212389495,0.0208701100938252,1.0,0.6829831089276884,0.358874791671577,0.3862883959044365,0.957247994014478,0.0139772912511046,0.4944704885462068,0.0033153140209407,0.0517788028056728,0.8532398222945816,0.2057396810238975,0.0417920836296838,0.0466574788514509,0.0479013483916122,0.1365000581180736,0.2040473310406819,0.488240408156118,0.0,ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl,3,1.53507846,10001.000005141423
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944,0.57404507450979,0.9388810274705196,0.0197034778994041,0.2651746752417144,0.4977288000225289,0.0362157852837298,0.0114597506855377,0.0427390015995629,0.3491164686209426,0.4408717975051532,0.0287893285198262,1.0,0.5394396130767601,0.3569764733943951,0.1841403796219654,0.9486996776108242,0.0114845687697843,0.4156494978342945,0.0178768341085828,0.0286317194552897,0.8565257823348448,0.0089724899003046,0.0254797813760708,0.1645757566855076,0.0217606316467063,0.0139625960406593,0.0348412883678942,0.4879404251791494,0.0548545763457529,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,1,3.250292687,183.99999990720107
945,0.5740623751870253,0.937861596942758,0.0288643876561293,0.0244090478445774,0.4742933984338787,0.0574032612730461,0.1391438538186054,0.0362571338491718,0.3489242325067523,0.4611120242981865,0.0205244918101572,0.8467887106137718,0.7270681110956826,0.357066215315841,0.2271636476940468,0.8419722800011077,0.0067472271147498,0.5374127490155184,0.0387995905245954,0.0,0.8559665565827143,0.0549442366136861,0.0521988257052837,0.1150313331650224,0.0615483608011545,0.022339848892235,0.1745771115185311,0.4879716171930641,0.0660550702267726,CCOP(=O)(OCC)SCN1C(=O)c2ccccc2C1=O,0,4.476217509,10.99999999851027
946,0.442604642850402,0.7082470234971658,0.0208238484530572,0.3221247248163061,0.3656878562313235,0.0471633897729119,0.0083328955412855,0.0254887345313112,0.3415545381673778,0.4168525654585973,9.134120781371808e-05,1.0,0.5825440524995611,0.3596636587094591,0.1949869037225176,0.9617322584539189,0.0118500928581839,0.4160335321796948,0.0188933388408972,0.053162224019951,0.8568349236899406,0.0,0.0244829578598484,0.042159791373555,0.0029014175528941,0.0,0.0348578538055863,0.4878631538648905,0.0,C=CC(=O)OCCOC(=O)C=C,1,2.753746431,300.0000000968184
947,0.5743739644643393,0.937795431259372,0.071291989152596,0.2487135235464283,0.6333468582041268,0.1453496536817307,0.0084493792059369,0.1682717740758334,0.3490013178613311,0.4035407426626415,0.2733984638726104,1.0,0.5456970670697683,0.3601250181453771,0.125198502057255,0.9639893813250578,0.0952464576770085,0.4161468730720904,0.0646827463587219,0.1665774648544679,0.8566786951301701,0.0347119811141444,0.0885403782189579,0.1968179626391635,0.3554471342041734,0.0130272794573251,0.03488310736407,0.4878957472486778,0.0493042931697721,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,2,2.434988908,2750.9999998347585
948,0.577593656863572,0.7204751142065067,0.0248342207882182,0.1191904942347253,0.4003844988966396,0.0,0.1356641609574039,0.034733119569347,0.3524337514340968,0.3689390635689694,0.0370485221266208,1.0,0.627099607508501,0.3622026782149952,0.1665825626554924,0.8490505495886854,0.0,0.5569222427412868,0.0316194033871517,0.0572634389105794,0.7226965258574486,0.0126890169052664,0.0394274416121353,,0.0345428495674741,0.0024334605870882,0.1745026066552685,0.5350167065247894,0.4454838203828074,CNc1nc(NC(C)C)nc(SC)n1,2,2.0998415130000003,1695.0000006567268
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951,0.5765906027196366,0.7442761456518272,0.0068449494249688,0.1139971569756509,0.4150556770662956,0.0,0.1358733836203699,0.0046793881286322,0.3544968691974781,0.3564521450411439,0.0205244918101572,1.0,0.5718786155655258,0.3569981731198267,0.215501161832767,0.8450864426084727,0.0,0.4610248695895204,0.0163538729548678,0.081478005978304,0.7205612374861149,0.0277486717965912,0.0204922013903818,0.0997870445593464,0.0366313342828796,0.0339908377160336,0.1745125505860539,0.5350596899710274,0.1732988575284547,Cc1ccc(N=c2sccn2C)c(C)c1,2,2.478765462,725.000000433231
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953,0.5744908464129994,0.9389263538734056,0.0184207921772006,0.253035526291877,0.5137183672937817,0.0473072791171139,0.0114675449721088,0.0484251914928954,0.3491168725884011,0.4423789223322751,0.0472707405306669,1.0,0.5289264976187742,0.3569764725746132,0.1802527647696907,0.9486996705889224,0.0114845687697843,0.4233445639433745,0.0167130619062157,0.0280895348853616,0.8565547932848173,0.0387832453190318,0.0262755758103419,0.2172172380174737,0.0345428495674741,0.0544474092876361,0.0348413135689321,0.4879404157859319,0.0553476836545466,CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,2,2.668765893,759.9999999590106
954,0.5959020340657648,0.9378690839592488,0.0284289079356281,0.0212422644351352,0.4544234742243479,0.0452961922260398,0.1429066347126038,0.0304943053860259,0.3490142197267205,0.4892295247476905,0.0295314241124171,0.8633206805698208,0.7555678569428302,0.35916830984353,0.1913808745844025,0.8269887205048184,0.0121868409716472,0.3864473542621662,0.0408433756577647,0.1135876174266732,0.8557958383030244,0.0166750357136659,0.0584598265157505,0.0220629595605014,0.0349164124699611,0.0031415841091483,0.174834663933537,0.4879887211570068,0.1350806226374856,COc1c(OP(=S)(OC)OC(C)C)cnn(C)c1=O,0,4.921,3.6980083716374077
955,0.5815758678370713,0.937645017494079,0.024386864348067,0.0202686800618815,0.4439950315487729,0.0345652543005936,0.1429422588124465,0.018455647545022,0.3468392377625405,0.4284089309968974,9.134120781371808e-05,0.8861552609326359,0.8278530039492669,0.357439195045261,0.2681581324188288,0.8264914199186763,0.0113303481514816,0.4259397486216121,0.0371760564645031,0.1042497880270738,0.9952012527278076,0.0094099417609976,0.0499006226898813,0.0783051352559515,0.0088235038151023,0.0060459814369954,0.2040017897656527,0.4852863816179369,0.0700140381621453,C=C(Cl)COP(C)(=S)Oc1ccc([N+](=O)[O-])cc1,0,3.982970461,31.999999982412767
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987,0.5959622066780026,0.936826276672804,0.0283220174587778,0.2666025630449521,0.516946084467565,0.0460870040075247,0.0660694445213873,0.0411945531883664,0.3526344290371322,0.4059637435496895,0.0375115899470802,1.0,0.7213730538208242,0.3567606469063277,0.2494079771927265,0.9474519952174442,0.0057442031551818,0.3790756955310849,0.0256963775794256,0.0744397268994908,0.8558309893627437,0.0780986549907057,0.0596002268233302,0.1809704927772571,0.0794975898013985,0.0334125268629522,0.2040105833128433,0.4879859195984517,0.149194012840395,CCOC[C@H]1CO[C@@](Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.600151422,1000.0000009729998
988,0.5769806406511411,0.9389882853426889,0.021112848631208,0.0296334281354839,0.3366554783264963,0.02248664393561,0.1357894072683232,0.0257113997680255,0.325373004884253,0.4703495987110744,0.0103079165089854,0.8566827839344956,0.715815206937255,0.3637467159763446,0.1560400296319814,0.8683851919689266,0.0074638006036194,0.5287859563764936,0.0226791903881036,0.0,0.8541601082078464,0.0,0.0315501960028994,,,0.0,0.1650802851341974,0.4881488323664052,0.2299233944092046,CCOP(=O)(C#N)N(C)C,0,4.64165898,3.6999999995375097
989,0.5751079793478764,0.7112759671296447,0.0201904234050555,0.3021643442827009,0.4622628222027229,0.0218569998443633,0.0091064433088777,0.0258590616171126,0.6276019049183383,0.3596638580156108,0.0379892600421372,1.0,0.5693124531538529,0.3591416808351376,0.1875315798872927,0.9593472293748851,0.0,0.3724835675993082,0.0183186365187406,0.0572634389105794,0.855370005829097,0.0126890169052664,0.0266399079691906,0.079419384630915,0.0013188261604064,0.0098730463433186,0.0348172670849366,0.487964872279371,0.1256086778139039,C(=NCCCCCCN=Cc1ccco1)c1ccco1,1,2.74492811,490.0000003733969
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992,0.5956384705602493,0.9378665315714008,0.0394861339298085,0.0307401861211809,0.4802587946529469,0.0565906058735635,0.1357305170471985,0.0309157220024987,0.349004200235312,0.5709697213630326,0.0409576424125007,0.8224479424013551,0.6709121864405266,0.35916959208295,0.1618276494607154,0.8698212776454336,0.0132827446906111,0.3865994998244866,0.0393491496201576,0.0,0.8558949193337037,0.0144410045370474,0.0590290913667896,0.0576666779755668,0.0388345480152746,0.0035123978125444,0.1650821924165119,0.4879592031660172,0.1139632725953282,COc1c(OP(=O)(OCC(C)C)OCC(C)C)cn[nH]c1=O,0,3.967845568,35.99999997612527
993,0.4425025092187185,0.7453255289937533,0.0306854846691343,0.2760222304648147,0.4481485513761062,0.0591682754604807,0.0084442896677469,0.0303142423755949,0.3488778727580295,0.4013268326635056,0.0482058353433089,1.0,0.5645629333705157,0.3599932636580366,0.193248530462268,0.9630470114841304,0.0291538342226953,0.4101466214943954,0.0278407356189723,0.0820684711735597,0.8567402738446888,0.0446703998531964,0.0298630491207143,0.1553217352182976,0.1328092194187306,0.0346117012239687,0.0348562210593087,0.4878947606937246,0.0,CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1,2,1.752523862,4460.000002544022
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995,0.4432714877717489,0.7290977976209823,0.0416476969061145,0.1165087179114216,0.550271402578325,0.0943267795458238,0.1356454534839388,0.0615290612788902,0.3488704690763785,0.4250420051085179,0.1511959181393517,1.0,0.554102702262064,0.3619036177015066,0.1433591660713815,0.8493578566405912,0.0341222114218659,0.4096044741549061,0.0468741581508952,0.0,0.8574724934155625,0.0,0.0566833827533018,0.2214113579900494,0.0766917088571814,0.0,0.1745017044350568,0.4878635251399121,0.0,CCCCOC(=O)CC(SC(CC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC,3,0.691,99949.30288050111
996,0.602727500272979,0.9414230792000858,0.0832241334943288,0.0320190899280418,0.6144692985128231,0.0641810172885227,0.1359584621175075,0.0262860389827854,0.3449566428375907,0.4616700434693633,0.0145387629168595,1.0,0.7013797025846878,0.3559448938339158,0.2860774041023666,0.8461006878286373,0.0200862138970232,0.5335278497982952,0.0815287081769364,0.0942536901709733,0.8553479737585288,0.0646205818031121,0.0874280467739895,0.5094115337967944,0.2095853207648461,0.0320378860208529,0.174561096712742,0.4878236837961891,0.1610317114909686,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,3,1.814679501,10000.999992163865
997,0.4409179497090321,0.9376467151824632,0.0153170094419921,0.0214903243708644,0.3525818555516699,0.0344912798997517,0.1429102849993275,0.0173500686175839,0.350413882739762,0.4321684088172405,0.0589715070170204,0.8640855509282134,0.6496222561234386,0.3622396627100102,0.1405027871564899,0.8269533308877178,0.006668792743928,0.5472076711706566,0.0289470375891237,0.0,0.8536796148717906,0.0,0.0312355044079939,,0.0036267719411177,0.0,0.1748346988143286,0.4882716708183828,0.0,CC(C)OP(O)(=S)OC(C)C,3,1.297112808,10001.000007466308
998,0.5755056327644705,0.9352073624799944,0.0096557730754765,0.2635409376116719,0.5066505346288952,0.0,0.0076652138402988,0.0176685393459145,0.3525905027194329,0.2741496338002908,0.2191122231603949,1.0,0.4180255570060848,0.3607425960065685,0.1011989100379054,0.9673192335701648,0.0,0.5202728293227291,0.0087606185233742,0.0523209873756009,0.7166651571064504,0.0192038120407299,0.0133519526298177,0.0603265572558402,0.0072535438822354,0.0049672806229499,0.0176389226104636,0.5353027854979164,0.0966637367762974,CCCCCCCCCCCCCCCCCC1=NC(C)CC(C)(C)N1,1,2.86904359,493.0000003018667
999,0.5741243921190924,0.7564643534114267,0.0330766642253409,0.2800403382896075,0.4599626890297336,0.0474487740986997,0.0111512128127684,0.0350093458467147,0.3488616794005577,0.3982971821070467,0.0279555612722805,1.0,0.6659066606609613,0.3570662153158414,0.2689005285039039,0.949119551432916,0.0294505701409349,0.5336414204040293,0.0300102368851133,0.0561790697707233,0.856189727915058,0.0696475527115755,0.0377058166429888,0.1787521145963621,0.1190874738382331,0.0294044157704495,0.0348344443302336,0.4879701366004997,0.1390925068125122,O=C1CC(N2C(=O)c3ccccc3C2=O)CC(=O)N1,3,1.5089217540000002,7999.999993695962
1000,0.5762009657593474,0.7536612628708934,0.0164769690611453,0.2831850454138396,0.4621949869549816,0.0,0.0115338980499568,0.012702996320326,0.354817897935463,0.3328724505779122,0.0184810815636996,1.0,0.5228108403888665,0.3569091542085232,0.2342215827119798,0.9483990100454448,0.0,0.5177818020096591,0.0149494441550977,0.024880933399369,0.7182719163338185,0.0462566058210575,0.0202363804664683,0.2694153802420914,0.101471091257136,0.0261078899506108,0.0177006107739495,0.535217781989123,0.2004801506632264,NC1=NCC2c3ccccc3Cc3ccccc3N12,1,3.113450664,191.99999988379676
1001,0.4399109250562665,0.5095735160954057,0.00365407074566,0.3106528672922345,0.312211514660581,0.011719501361781,0.006052520096784,0.0134201716986649,0.3524254269887923,0.2346582935892734,0.0584224106444807,1.0,0.4232143842294713,0.361899818701444,0.0844717834748789,0.9727414815313166,0.0,0.4929972526281693,0.0033153140209407,0.0578070073658518,0.8532389531200646,0.0,0.0065236171672325,,,0.0,0.0347525374526635,0.4882404526394927,0.0,CCCCOCCCC,3,1.245482656,7399.999993887866
1002,0.5759878470887105,0.7517981921939808,0.0312634850254359,0.2937291531057715,0.4117832363001588,0.0118621935246749,0.0660690562500838,0.0120584795959731,0.3472660823702325,0.3582726555979432,0.0095658209163945,1.0,0.7505543008051502,0.3572436027324869,0.2683792943223007,0.9497321633520972,0.0117787495003522,0.5547716434033974,0.0283651514879402,0.0439456013476431,0.8556420309463814,0.0161929921688284,0.0352150369341787,0.1025548753156777,0.0596824975372054,0.0052359735152472,0.2040105744755823,0.4880207450562555,0.2214549970050181,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,1,3.238817975,142.00000005407722
1003,0.5738231814944681,0.7408228929179084,0.0272451948771749,0.321549612132091,0.5176789663451182,0.047020697610018,0.0111682737345532,0.0398108319766602,0.3491170724155563,0.3959582278334385,0.0301818480500531,1.0,0.574818726322925,0.3572428522318133,0.1779686050119417,0.949942899110766,0.0,0.3804119423205724,0.0247193836317594,0.0816021877400204,0.8556982123123964,0.0222733964948232,0.0386397201959362,0.2333230903941024,0.0579935585454475,0.0112819549522427,0.0348122926938118,0.4879989854088084,0.0898448219469357,CCOc1ccc(C(=O)NCc2ccc(OCCNC)cc2)cc1OCC,2,2.093964214,3000.0000017582247
1004,0.4422717100683613,0.9354305780190936,0.0104119242265286,0.2659740871176508,0.4198578119428522,0.0235816948864559,0.0096225935556828,0.0117588753081838,0.3418190106363387,0.3929130972890114,0.0783880138405032,1.0,0.463089744505385,0.3585024333118639,0.1282523216128265,0.9561865479347166,0.0055595223406923,0.4172071618399577,0.0094466694204486,0.0,0.8566108547704252,0.0,0.0122741117185147,0.0452476214350664,0.0125204055490876,0.0,0.0348393152180642,0.4879543320348879,0.0,C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,3,1.350871032,10000.99999302336
1005,0.5747140906268935,0.7120847565690451,0.005103030542964,0.3285033607081821,0.3204701572930655,0.0,0.009870532234358,0.0051008047451051,0.3526843357688706,0.3000769730578129,0.029998971518738,1.0,0.4751170418987293,0.3581776285975561,0.165894862687515,0.95481117767455,0.0,0.5252775994540044,0.0046299455828738,0.0520192371545402,0.7151794339875369,0.0125062767852494,0.0065850984346715,0.0669622951843079,0.0048356959214902,0.0046831970833925,0.0175676987939475,0.5354242059094311,0.1377247227341691,CCc1ccc(C)nc1,1,2.517593881,367.9999999928144
1006,0.996598183503698,0.93615490801556,0.0354401314356974,0.2753702191248475,0.5249973204049122,0.0678109974333395,0.0660274894371522,0.0166323747357549,0.3468508420700087,0.5032795425233879,0.0290789373877987,1.0,0.8290761703460059,0.3572076153597147,0.2776426898960235,0.9499479570283414,0.0506322955093245,0.4975813797408616,0.03215459492466,0.1566527530377745,0.9967872611260334,0.0270943392143418,0.0723193674888964,0.1987728490456,0.1036727886379073,0.0097704595929938,0.2040017900664664,0.4131275652352599,0.1401729119421285,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],2,2.133676921,3100.0000015151018
1007,0.5761049053527809,0.9352062869180086,0.0215245749124091,0.1174087187802316,0.4522155022030472,0.0355504021401366,0.1356752973801005,0.0660450768997853,0.3490920681272323,0.4922311994780603,0.0275291355380874,1.0,0.6924168622557132,0.3612132564311595,0.1660302851416781,0.849002763848144,0.006048062309157,0.4966882929969206,0.0377040642229844,0.161945493736605,0.8568622261688281,0.0063445084526332,0.0526379659336422,0.0156321187831486,,0.0099345612458998,0.1745115322742254,0.4876693881049624,0.2064461134194939,CSC(C)(C)C=NOC(=O)N(C)SN1CCOCC1,0,5.408580538,1.200000000060184
1008,0.5815757558312067,0.749754097026722,0.024386864348067,0.2786135164996723,0.4274785130014897,0.0356197964479831,0.0660244821653446,0.023832690872573,0.3473538503331857,0.4361399902327114,0.0183797539986033,1.0,0.7160100973182258,0.3572489873314917,0.2467998223302214,0.9500912913875263,0.0111301975281353,0.5224844763539268,0.0221260394030279,0.0265388823119662,0.9952012091019046,0.0276982095058574,0.0374054032349854,0.1192394513957824,0.0456588129002588,0.0163671173470185,0.2040017838108431,0.4852863726783896,0.0791133914752752,O=[N+]([O-])c1ccccc1C1OCC(CCl)O1,1,3.573845929,65.00000003099278
1009,0.588235830170196,0.7534231598899912,0.0228389318870128,0.2807942099303953,0.5011570355260193,0.0355865805740247,0.0109164220548492,0.0178517304547731,0.347225782464911,0.4016037946260373,0.0292568759261472,1.0,0.5933677671531161,0.3574504482457593,0.2329047940312722,0.9510910306578758,0.0058740282821991,0.5190842082421969,0.0207216106032578,0.0280895348853616,0.8560064072518655,0.0555133493717048,0.0327090304350175,0.2440278767936879,0.0799077368820423,0.0298188204810824,0.0348246541660481,0.4879708987326774,0.1185243957116671,CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.65101404,719.9999992921295
1010,0.5766930916291211,0.958548739447523,0.0711850986757457,0.2430076976949247,0.4788276770790214,0.0488498756810038,0.0067496765416018,0.070633071608197,0.3471988036535968,0.4633016346992619,0.0442917686929729,1.0,0.708234119538747,0.3611668818004274,0.1779075876949297,0.96928239255091,0.0294072270752007,0.4315456819203097,0.064585765341858,0.0567212543406513,0.8565233219182115,0.105885299253277,0.0691578063793687,0.061118208290391,0.0489907106335646,0.0500314769554312,0.0348441261541623,0.4879256042911414,0.4066734888809503,N=C1NC2C(COC(N)=O)NC(=N)N3CCC(O)(O)C23N1,0,6.197340056,0.19000000016836388
1011,0.5745003785360565,0.9400845901502056,0.0129772956709356,0.0292803655292144,0.4359378405544092,0.02248664393561,0.1357378649509654,0.0604798892033632,0.3516033769297833,0.4222553865667445,0.0095658209163945,0.8641533140396696,0.7479909057257137,0.3626927203680277,0.1865085154150556,0.8700530073416165,0.0076134091631542,0.5365255312161182,0.0152978574379052,0.1916976380103854,0.8541623352336838,0.0144937570657892,0.0520420622805483,,,0.0188495046548901,0.2040193685684319,0.4881487724154814,0.1610151774258942,O=P1(N(CCCl)CCCl)OCCCN1CCCl,1,3.204641038,202.00000015425223
1012,0.4436029349063011,0.9378660578472402,0.022922068924563,0.0212422816040736,0.4658285731765567,0.0445051907864404,0.1429066767827609,0.0134201716986649,0.3490412290156733,0.5083796762292424,0.0205244918101572,0.8640216286627589,0.6814569980480725,0.3566886533575522,0.2347013935346342,0.8269888190703697,0.012252668676472,0.40999558426514,0.035847057344516,0.0752155498661504,0.8580871322487326,0.0256050827209733,0.0457748373646335,0.1203825184893624,0.0479013483916122,0.0092523472917661,0.1748346644056132,0.4877527211100931,0.0,CCOP(=S)(OCC)Oc1cc2ccccc2oc1=O,0,4.383399647,12.999999997763199
1013,0.441398172557732,0.7078018169771627,0.0067578534808685,0.2905245221553117,0.2393144360165433,0.0118621935246749,0.0660644993045936,0.0177967862561117,0.3489394311018934,0.3360124092987184,9.134120781371808e-05,1.0,0.7195255179302908,0.3625665224638956,0.2742193428049845,0.9750220420109168,0.0,0.5284918288139543,0.0061313553995079,0.0,0.8556366193464264,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105656444246,0.488021246660596,0.0,O=C(CCl)CCl,0,3.802671124,19.999999996570672
1014,0.5769656904733689,0.7477778465858086,0.0094182386824758,0.284982859712435,0.269368765127937,0.0,0.066317643279732,6.257541731269304e-05,0.3253470852935983,0.3869528162282729,9.134120781371808e-05,1.0,0.564578426954179,0.3598165206880822,0.5728685950132095,0.96178014533546,0.0,0.5208776585303612,0.0085451051525655,0.0,0.7230990901041939,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.2040224953183159,0.5348788465271875,0.1505388264324068,N#CC(Cl)=C(Cl)Cl,1,3.398353955,62.499999935518765
1015,0.5741040163965387,0.7522499474683926,0.0128031037827352,0.3097661260829742,0.4565225987260741,0.0118621935246749,0.0112213989359921,0.0308352895099682,0.3491203306426088,0.3525082597227293,0.0584224106444807,1.0,0.5191868426460937,0.3570154175014767,0.154466661252185,0.9489429860867892,0.0,0.5404933414736397,0.0116161706865896,0.0535126528546587,0.8556422451924394,0.0381448929430475,0.0198608884843405,0.1570399750791541,0.0512502846513989,0.0195260910019553,0.0348051451708798,0.4880207541711258,0.138411817059351,CCCN(CCC)CCc1cccc2c1CC(=O)N2,2,2.480102025,861.9999995273846
1016,0.4413919788791911,0.7109956411638841,0.0067578534808685,0.3144738218959433,0.3502365945512978,0.0118621935246749,0.0098129792279766,0.0064171610508044,0.3417687874396072,0.3391776970514506,0.0496900265284907,1.0,0.4497614344806672,0.3583709050963088,0.137121464666508,0.955526243458917,0.0,0.5391198915141056,0.0061313553995079,0.0,0.8546102528308294,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0348049531364748,0.4880212541498192,0.0,CC(C)=CCC/C(C)=C\C=O,1,2.484,499.48243137661905
1017,0.5737994016658805,0.9413740712094576,0.0660899859458817,0.0320240696036014,0.528865750275919,0.0879054043378725,0.1359580545162561,0.0379784305836407,0.3449565405431509,0.4573914590302373,0.0145387629168595,1.0,0.760926943510783,0.3571581514085086,0.3202165898713764,0.8461020070787321,0.0412853178634509,0.5400050354353538,0.0659830103626012,0.048677497658882,0.8561126142069275,0.0898365847278841,0.0738021609858921,0.222346355528521,0.2228910169414116,0.0385351852609729,0.1745610795881876,0.4878236837962255,0.0933140007895054,O=C1C(=C2Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,2,2.324472708,2001.0000010732294
1018,0.6030866499510468,0.9414218487455788,0.1403274015716858,0.0320187033647786,0.6499108091173048,0.0760432108131976,0.1359585943902429,0.0379060917071796,0.3449565949090166,0.4692339576802847,0.0073150520623366,1.0,0.7389569279907081,0.3567619934142852,0.2714245084810654,0.8460982825187856,0.0580365071155346,0.5330396662220752,0.1333381225193512,0.0497618667987381,0.8558734543164859,0.0809541921434835,0.1381796347863815,0.4887276839255817,0.3057213562233696,0.0304178701773564,0.1745611072242195,0.4878236837893404,0.2826398296062362,Nc1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4c(c3N)C(=O)/C(=N\Nc3ccc(N=Nc5ccc(N)cc5N)cc3)C(S(=O)(=O)O)=C4)cc2)c(N)c1,2,2.599787037,1999.9999979080183
1019,0.5815808390994113,0.7407589279665274,0.0254953581820701,0.2909004534636243,0.4351901711913384,0.0239002950862021,0.0660244901996783,0.0242782789078302,0.3473278264593046,0.428395715158972,0.0199652727488814,1.0,0.6891052613927111,0.3572392166377687,0.1973975427117232,0.950014438689779,0.0048868076169572,0.3798227039658894,0.0231317684668019,0.1604035390936951,0.995201113471748,0.011912857576339,0.0369287636944892,0.1153367875311612,0.0239506741958061,0.0052359735152472,0.2040017841420841,0.485287354267897,0.1474016060246805,CCOc1ccc([N+](=O)[O-])cc1CNCCCl,0,4.014864814,24.99999998556744
1020,0.5958569176783814,0.7607345376804809,0.0138126249529879,0.2918417753664576,0.4154975432506113,0.0,0.0660854817727687,0.0099495211309335,0.3490765450186703,0.4466635149397968,9.134120781371808e-05,1.0,0.7331529768533754,0.3574503620285151,0.3382629384796222,0.951090801096497,0.0055180482277191,0.5026333312719484,0.0125321025125267,0.0,0.8556887592511457,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.010122882129478,0.2040106022899758,0.4880198047938359,0.1772036655490191,O=c1c(Cl)c(Cl)cnn1-c1ccccc1,2,1.980755238,2519.9999977910193
1021,0.4418176018020354,0.9591635497172278,0.0368415843544013,0.236566584964748,0.5494892373649534,0.0724315705674597,0.0108296833867098,0.0531193184743475,0.348860187981085,0.3783429100967623,0.1231481271655327,1.0,0.5208199055031375,0.3575795881575237,0.1711639141079573,0.9516058541972348,0.0358530678241356,0.5217229912227075,0.0334261238124315,0.0732679372434588,0.855906127592186,0.1409849488291622,0.0372188573634633,0.313269475205751,0.1489036929620696,0.0836354440719466,0.034832424811981,0.4879714575104968,0.0,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,2,2.128864537,3199.99999911236
1022,0.574716070093922,0.762476956790666,0.0198697519745046,0.2961756728201034,0.4163464154349937,0.0244962839219488,0.0660273244731347,0.0162971983125401,0.3473408734469719,0.435351315100202,0.0103079165089854,1.0,0.6775087786183766,0.3564886067275656,0.290806948101471,0.946388787039534,0.0059250464290919,0.526876518830631,0.0180276934681489,0.050673107861276,0.8556593221680938,0.0282756575722847,0.0240611152410199,0.133709563279319,0.1019930505182757,0.0085902537228937,0.2040017842634074,0.4879529014749281,0.08504780736258,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,3,1.4705927559999998,7500.00000748173
1023,0.4404129797345455,0.9354184022868308,0.0109622122369801,0.0273565326254651,0.3533619471592325,0.0328512176329117,0.640969591587081,0.0289992416275061,0.3524258177424199,0.5151733151345484,0.0404017507224137,1.0,0.55652641869327,0.3637467087738019,0.1284367396427193,0.4907933554354119,0.00873915549145,0.4860848801278202,0.0099459420628221,0.1153520953527937,0.8539492370380886,0.0,0.0265940246603409,,,0.0,0.1399254423199365,0.4882797866118578,0.0,CCO[Si](C)(OCC)OCC,2,1.948613714,2006.9999980791442
1024,0.4395940579230741,0.9375080237332007,0.016017735901344,0.1133319385910942,0.5628943212815358,0.0252681807945478,0.1357745907135429,0.0145102548283362,0.3524262523998366,0.3495260952925921,0.1955509701593219,1.0,0.4857887552944674,0.3568673439673064,0.1552628866127263,0.8476834997902875,0.0,0.5978259024641037,0.0327077459097357,0.1401880973541988,0.7124246926604769,0.0264430454816756,0.0252656766555268,0.1280068334506876,0.1037704022994571,0.0090689721554932,0.1745148518813153,0.488260746084273,0.0,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,3,1.838309139,7500.000001392804
1025,0.5741381933847964,0.9391762357739394,0.0122448979591836,0.2500362458308499,0.4987792448350293,0.035158504085343,0.0117008311950725,0.0454085941465442,0.3524454209695995,0.3953347295091054,0.0449527820979395,1.0,0.5536223829619971,0.3567469114429432,0.205065422760825,0.9475758573245155,0.0,0.3749793260523405,0.0111097142651891,0.0507703348022055,0.8540308881774344,0.098872103864017,0.0270032242561844,0.2595173812370613,0.1700616527906663,0.0397087932830286,0.0347760823288338,0.4881715695067565,0.0590275232002567,COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5,1,3.4363872580000003,113.9999999234582
1026,0.5751834718232531,0.737093293701949,0.0311803479878857,0.2820003461839686,0.3578719450287364,0.0363584774466237,0.0067976357701574,0.0297455856881887,0.3489164011123239,0.4205910545900663,0.0103079165089854,1.0,0.7064734580342162,0.3609751787866988,0.2006067106411954,0.9684824663730076,0.0177238071515996,0.5514347717461658,0.0282897218081571,0.0249872344322208,0.8558333255103344,0.0181055276248427,0.0304980547413523,0.0258174941318504,0.0512502846513989,0.0035123978125444,0.0348171974469878,0.4879713037877999,0.2243122532795274,CC1=NC(=O)NC(=O)C1CO,3,1.318455693,7500.000001224086
1027,0.4436207379627259,0.7741457718940603,0.0296799224054316,0.2723637098870608,0.4977578715220474,0.0579491975321996,0.0120580113232217,0.019454453114988,0.3488791876909412,0.4755847892282941,0.0370541652294952,1.0,0.5734872980925828,0.3563696683877058,0.277260372138378,0.9455716986059174,0.011827265843722,0.3764806627692009,0.0269283956825487,0.0546284171973279,0.8581121547401892,0.1023786666325308,0.0389322199436921,0.2159659904570079,0.3099772068977058,0.0501036907281374,0.0348927767237676,0.4877458011983639,0.0,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,0,4.813298761,4.80000000146767
1028,0.4422709268635914,0.7107491491897168,0.0104119242265286,0.309140346628736,0.3844529076357977,0.0235816948864559,0.0109459272528685,0.0127756549743119,0.3473638237920222,0.3915254246103128,0.0292568759261472,1.0,0.5055086404785324,0.3572472197542616,0.1794735031880835,0.9500500035720446,0.0,0.4099330086821381,0.0094466694204486,0.0302896683678868,0.8565174942925863,0.0063445084526332,0.0120779247665155,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348392911932979,0.4879543355846609,0.0,CC(=O)OCCCc1ccccc1,2,1.5788853859999998,4699.999998505255
1029,0.5742304736625334,0.9412034025461472,0.0400997644450602,0.0315781978328293,0.4441081452780111,0.0326887160952503,0.1359127065595358,0.0212847602401737,0.3468234118311552,0.4350486204133262,0.0364805867806701,1.0,0.6955782609406105,0.3574441216460095,0.1845387332327963,0.846399325265316,0.0159353717681372,0.5549344437693182,0.0393922522943194,0.0535126528546587,0.8557261541820328,0.0109890109890109,0.0436707181202343,0.0869935497315575,0.011514283189158,0.0060459814369954,0.1745499571804507,0.4879329923609239,0.1979297656595668,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,2,1.790064345,4400.0000027935685
1030,0.4394237088591897,0.936116798586805,0.008008867950672,0.2533801422193936,0.3570856179477237,0.0126340903972739,0.0085198529075576,0.0113950958760366,0.3532192951109387,0.2467258376569988,0.0776459182479123,1.0,0.4264165177321695,0.359598970369963,0.1010859028750363,0.9615455352642712,0.0,0.6732541153694418,0.0072663924857671,0.0,0.7113017493848922,0.0109890109890109,0.0058296445985594,0.0730229006955013,0.0048356959214902,0.0181379443109865,0.0347353348141646,0.4883122732378167,0.0,CC(C)(C)C1CCC(O)CC1,2,1.580136692,4108.999997659651
1031,0.4425667376538937,0.7073287689327753,0.0295334428630812,0.2987250813859528,0.4278509895404313,0.0489925678438977,0.0071765625829989,0.0224553625521826,0.3468281023860819,0.3961966554781099,0.1043106180022033,1.0,0.5086292521189715,0.3609739238954983,0.1254301638341409,0.9682511588351268,0.0118500928581839,0.5795569949593462,0.02679549577055,0.0561790697707233,0.855830767938153,0.0,0.0224746851087972,0.0578485684239618,0.0012089239803725,0.0,0.0348563631178457,0.4878636938192684,0.0,O=C(O)CCCCCCCCCCCC(=O)O,2,1.948487982,2751.0000005609077
1032,0.440413735672547,0.9356405180406916,0.0109622122369801,0.0270339389191033,0.3696772765007919,0.0328512176329117,0.6409655400101482,0.0345624226246823,0.3524258177424205,0.5331513149479493,0.0307410671113289,1.0,0.6313963184618377,0.3637467087770178,0.1560003325387071,0.4909028439796835,0.00873915549145,0.4877458272868561,0.0099459420628221,0.0867105110487778,0.8539494195258556,0.0,0.0326777519139417,,,0.0,0.204001783953756,0.4882797866118573,0.0,CCO[Si](CCl)(OCC)OCC,2,1.858045511,2950.0000029649786
1033,0.575878676145223,0.937862934157826,0.0248223440685682,0.0212427011293448,0.4449198678952343,0.0452961922260398,0.1429066278795092,0.031192208161054,0.351353279554057,0.4703073571301195,0.029998971518738,0.872629114008842,0.7439461470048393,0.3601580382933965,0.1885466080074381,0.8269885927829695,0.006668792743928,0.3976011116609426,0.0375711643109857,0.1419489365396711,0.854241377933559,0.0126890169052664,0.0523124191046443,0.0548084217023289,0.0217606316467063,0.0031415841091483,0.174834663186403,0.4881607340821653,0.1420684007261236,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,2,2.222786309,1750.0000012013172
1034,0.4397737232682559,0.9378004306441076,0.024026603852016,0.2435454906886006,0.5384497963271074,0.0379022711918217,0.0111012351113645,0.0335517469604203,0.3490781977869334,0.2963238968107945,0.1619811408124982,1.0,0.4536523464550955,0.3573509413035986,0.1347243989763238,0.9505552294557554,0.011618231437381,0.5909381365091009,0.0217991774573013,0.0,0.7122766696118357,0.0706185412242019,0.0171734930805421,0.3256789875730791,0.0959722664401061,0.0727186811885238,0.0347543719304542,0.4882589765904741,0.0,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O,0,4.619767217,9.999999994194203
1035,0.5747180754786052,0.936182240817893,0.005103030542964,0.2412757665722658,0.4011353191924025,0.0,0.0665913804109791,0.0051008047451051,0.3529981895886659,0.3885827204433303,0.0056875572180734,1.0,0.5049650571239144,0.3585419029772513,0.5960492896261607,0.955794390816259,0.0037644165305748,0.5611351225926082,0.0046299455828738,0.0,0.7167668551395632,0.0179449798006093,0.0466974414465319,,0.088255949006193,0.0030418257338603,0.2040586228149041,0.5354241520843084,0.088978925088406,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,2,2.259245797,1839.9999999680574
1036,0.5746754390763071,0.938918441280896,0.0184207921772006,0.1140044496100414,0.4925558482486171,0.0473072791171139,0.135873623622615,0.0494419711590235,0.3491224744127614,0.4453703799647628,0.0268375899283234,1.0,0.5993524369343172,0.3571906948035031,0.2014017823284034,0.8450319454635159,0.0114845687697843,0.4233990364724316,0.0268565578922792,0.0524282837148027,0.8565544430007823,0.0434812711973677,0.0325444211341831,0.1702541670246667,0.0345428495674741,0.0733044421398394,0.1745125526966163,0.4879404505855813,0.0597490014738289,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1,2,1.968322295,3576.0000031956947
1037,0.5742612598469272,0.9390530141610296,0.0774084997723628,0.2438771686204466,0.557771842288396,0.1098473292124703,0.0114251912236347,0.0872093379313504,0.3471276371036045,0.424319918814802,0.0447597828778884,1.0,0.6412592294261503,0.3569164101247329,0.2171650423383643,0.9483475260257886,0.0812026376347631,0.5257590507265795,0.0702322156570463,0.0258894014028364,0.8563616576567679,0.057487830375446,0.0655488199389829,0.1171817514451911,0.435933208659741,0.0210524145452366,0.0348627796557802,0.4879709071306568,0.0707475679369116,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,2,1.981930865,4799.999996165894
1038,0.3460851693442257,0.9679503322048564,0.0,0.2220177012692454,0.4439013952966079,0.0,0.20917948903627,0.0191772720252746,0.3540179304799161,0.3726703105753168,0.0279930244908729,1.0,0.6689931198892363,0.358782217786777,0.4440294233308554,0.9569182019042328,0.0139772912511046,0.6592081831412685,0.0,0.0728965167694389,0.6058746997611566,0.208175641660032,0.0409833972732122,0.0578285056983015,0.0737783374074686,0.1607215625070578,0.5908965431661656,0.7880809119876144,0.0,ClC1=C(Cl)C2(Cl)C3C(Br)C=CC3C1(Cl)C2(Cl)Cl,2,2.60390599,1039.9999998748576
1039,0.4423866068614563,0.93542474698299,0.0184207921772006,0.264246455204321,0.4146508887190046,0.0362157852837298,0.0076342442358081,0.0171090730751912,0.3491647998522224,0.395311227343831,0.0939010434809805,1.0,0.504493346844069,0.3604562795805411,0.138630186069189,0.9656543437881718,0.0057442031551818,0.4406773779072969,0.0167130619062157,0.0561790697707233,0.8566125957114898,0.0174369185982576,0.0183666216518611,0.0835266646442773,0.0145070877644708,0.0454888343441419,0.0348454233471717,0.4879525822304643,0.0,O=C(OC1(O)CCCC1)C1CCCCC1,2,1.833,3118.368905547388
1040,0.5732470457306198,0.7148673976223818,0.0183099427938003,0.3536493929003709,0.2987700250050758,0.0126340903972739,0.01068979540773,0.0052246875684245,0.3545202965712822,0.3438867981181644,9.134120781371808e-05,1.0,0.6089987490459782,0.357431413261194,0.2026573934439241,0.9509554371370638,0.0,0.6289086673986677,0.0166124889998383,0.0514198157113353,0.7121834354978555,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347353848379031,0.4883122046146692,0.136570067899091,Nc1cccc(O)c1,2,2.063424503,943.0000003895076
1041,0.5731419295721685,0.9410111047776596,0.0238167818048654,0.031910743553504,0.3576103798846618,0.0208265225705754,0.1359209631755952,0.0085720004606992,0.3457919850288353,0.4147184819500868,0.0175316273635084,1.0,0.7064509909772739,0.3572272819983402,0.2182860842130328,0.8463195063616608,0.0099489743934044,0.5445199444447391,0.024618810725382,0.0,0.8550193553734893,0.0109890109890109,0.0238588652901378,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1745509649629678,0.4879909019118782,0.0958685111647237,Cc1ccccc1S(N)(=O)=O,2,1.7681741780000002,2919.999998179362
1042,0.5737790205069342,0.7444141314522783,0.0365565430828005,0.3268730736575941,0.480080605910151,0.0474487740986997,0.0112188489989761,0.0236979262552008,0.3468275001647825,0.3689275035192738,0.0599066018296624,1.0,0.6127182829892746,0.3569831609959636,0.1924386572630481,0.9488354595008168,0.0,0.5211882098412739,0.033167507767461,0.0497618667987381,0.8561670799998442,0.0166750357136659,0.0362423253140171,0.1380143941760513,0.1093273972608143,0.0045344860777466,0.0348343406361324,0.4879708577877678,0.11432493589357,CC(=O)CC(=O)Nc1cc(C)c(NC(=O)CC(C)=O)cc1C,3,1.687418099,6251.0000045937
1043,0.5753834681167007,0.7444876689988863,0.0113224727330311,0.1126422583016614,0.4654036756321545,0.011719501361781,0.1358736416539389,0.0508296097117872,0.3524280813092317,0.3774290433565564,0.0205244918101572,1.0,0.5974761739631776,0.3574003946045734,0.1697496894364078,0.8450151730905467,0.0,0.3815753452038791,0.0204162999946121,0.0902954253309196,0.8535995695310434,0.0412769101952714,0.0341987463663387,0.1033890123308347,0.0406773778846502,0.0291074446257905,0.1745125529988519,0.4882402017984036,0.1936008758013339,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,2,2.523030722,879.9999995028977
1044,0.581575500784772,0.7497184958020159,0.024386864348067,0.2937598946377199,0.4008913038101336,0.0356197964479831,0.0109117610481785,0.0194138528525794,0.3473298453117092,0.4357545735007048,0.0093728216963434,1.0,0.6470811346507677,0.3572489836408026,0.2019533851893006,0.950091207707496,0.0111301975281353,0.5101920943865678,0.0221260394030279,0.0887461566428685,0.9952011264983582,0.0084593446035109,0.0305682325666438,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0349607001221863,0.4852863828293025,0.0902508574096143,COC(OC)c1ccccc1[N+](=O)[O-],2,1.760858781,3419.9999995581825
1045,0.4414795561885363,0.7403667835750125,0.0140659949721886,0.2768553799831061,0.439171413746493,0.0353011962482369,0.0109964689685351,0.0127756549743119,0.3491776200343225,0.4551586868249456,0.0474637397507181,1.0,0.5243848211777805,0.3572190817222944,0.1987244297887999,0.9498455368364764,0.0,0.4198333700068912,0.0127619834413893,0.0539789362881981,0.8556770378748147,0.0397855049107556,0.0194262948335224,0.2049667261148095,0.0534730385728846,0.028348678818478,0.0348118465427976,0.4879971577892108,0.0,O=C1CCCCC1Cc1ccc2c(c1)OCO2,3,1.471,7852.536208908919
1046,0.443199252850857,0.7397066135657869,0.0590668857261624,0.2650518057751039,0.421104882726387,0.0979851356877953,0.0075754400130551,0.0448481496870526,0.3468280513719839,0.4247380581640048,0.0190403006249754,1.0,0.6143820555231136,0.3604145246338576,0.209693565423385,0.965256992988704,0.0481946723571571,0.5790015044114838,0.0535909915411001,0.0,0.8561864675348493,0.0,0.0451991797409651,0.0812565659805728,0.0936448175713002,0.0,0.0348924686474385,0.4878636898506122,0.0,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,2,2.1339842630000003,1719.9999980918024
1047,0.4400387724307513,0.7107032480899145,0.00365407074566,0.3162343658818955,0.3385720945021622,0.011719501361781,0.0109341663366809,0.0139285615317289,0.352709798421431,0.2864036797711253,0.0095658209163945,1.0,0.4704288945375373,0.3572504154825119,0.168285433908896,0.9500650578358008,0.0,0.4885598008686065,0.0033153140209407,0.0311036371654511,0.8532274709689952,0.0063445084526332,0.0061811376796505,0.0573864152797742,,0.0069812980203296,0.0347570876798453,0.4882213432755832,0.0,COCCc1ccccc1,2,1.521374119,4099.999995469534
1048,0.4423000807311545,0.9361404394323598,0.0184207921772006,0.2692642284382108,0.4100348037618743,0.0362157852837298,0.0109413631944634,0.0235997855999718,0.3490512395204282,0.423791263142745,0.038263808228407,1.0,0.5255141591653913,0.3572504141041583,0.1748604215900388,0.9500650507361488,0.0114845687697843,0.413612616039167,0.0167130619062157,0.0280895348853616,0.8565242936669009,0.0063445084526332,0.0178874327527557,0.0678362621375203,0.0036267719411177,0.0069812980203296,0.0348412294740734,0.4879405685386971,0.0,CC(C)(O)C(=O)OCCc1ccccc1,2,1.76,3619.0918719285874
1049,0.5740470630403622,0.7287738027484528,0.0116946099487321,0.2906401234756338,0.5148921883109748,0.0235816948864559,0.0660647883502966,0.037895662698422,0.3491020440174891,0.3981681221138681,0.0955782338862133,1.0,0.5501300010268799,0.3572285469841753,0.1574575843192884,0.949992337647504,0.0,0.4106209417073815,0.0106104416228156,0.1335915457694328,0.8565192928792061,0.0094099417609976,0.0312288189913749,0.1521612820160683,0.0140064392381388,0.0060459814369954,0.2040105817072717,0.4879540824064109,0.0508379373712049,CCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,1,3.443453879,149.99999985135915
1050,0.5737260525645642,0.7439351162971135,0.1038737900591856,0.2558112358635479,0.5442238847984736,0.1226825478307676,0.0073295349207032,0.130903524952469,0.3524456211522394,0.384646668183173,0.1359369545557082,1.0,0.6461180726746272,0.360712226204304,0.13953360156789,0.9669698512305364,0.0915641900320318,0.5173632659456644,0.0942439970546505,0.0814948914008186,0.85444027466096,0.0728061107451728,0.0858499164255538,0.1183111677412227,0.3487917573889835,0.0354159257264818,0.0348409023501321,0.4881006052708139,0.1422184598654833,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O,3,1.65751191,9999.999988564145
1051,0.4413922816041349,0.9351995349959168,0.0067578534808685,0.2532006179597593,0.2707471917108931,0.0118621935246749,0.066076920603503,0.0172883964230476,0.3418214475473196,0.3495446509782637,0.0175001808613381,1.0,0.6773267710175536,0.3614423652903725,0.2328078235757417,0.9697670108648424,0.0048380331943269,0.5375053578232123,0.0061313553995079,0.0257235867297421,0.8546114379356097,0.0,0.0167286945266552,,,0.0,0.2040105857611278,0.4880212892077996,0.0,CC(Cl)(C=O)CCl,2,1.939694858,1619.9999989045218
1052,0.439915137191786,0.5074894767349901,0.00365407074566,0.3109245998230847,0.2654883583347613,0.011719501361781,0.0074281150293236,0.0067413735579888,0.3417798493470321,0.3182335066737047,0.0292568759261472,1.0,0.4549299252087643,0.3604080792855395,0.1050752565993125,0.9653827301522068,0.0,0.3734477120161741,0.0033153140209407,0.0,0.8533586364212753,0.0,0.0063411465897065,,,0.0,0.03475259118063,0.4882404130091476,0.0,C=COCCCC,3,1.000655225,10000.999990214279
1053,0.4436580903842451,0.9585527737269772,0.0425938755715671,0.2356389169382382,0.5980093055005271,0.0830746861638536,0.0107255594311449,0.0591094577460958,0.3489819962404152,0.4557737285643018,0.2068228031037465,1.0,0.5195197622850013,0.3579720505808819,0.1672402024243852,0.95357023141226,0.0417819517938069,0.4043842860050536,0.0386451392755158,0.0502281502322774,0.8578386372195176,0.1649189375153631,0.051609332607669,0.3625574253253228,0.1825746166160175,0.1070183635332929,0.0348969963723707,0.4877411715731999,0.0,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C2OC(C)(C)OC2C1O,0,5.332000000000002,2.657206920537029
1054,0.5780013739865508,0.9463820580211484,0.02182941071676,0.0235470602214831,0.5097129066341909,0.0,0.1359767155132606,0.1077820546807647,0.67832916815423,0.3867451815246513,9.134120781371808e-05,0.7453854026964071,0.6635593574212316,0.3641207697554593,0.1803866502301771,0.869524855826142,0.0223528251282226,0.5263291034707642,0.0303766096154882,0.3435806334634765,0.7153022408690173,0.3586618623725894,0.0851831862903387,,,1.0,0.1651136925479349,0.5354380798177001,0.4830618235072713,C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1,1,3.596831513,98.00000005070656
1055,0.4394235523688434,0.7042394134658652,0.008008867950672,0.2816550541398006,0.3133655797735309,0.0126340903972739,0.0068611582743642,0.0113950958760366,0.3524253375083071,0.2383005077412052,0.0769038226553214,1.0,0.4232143842294713,0.3611260640329784,0.0844717834748789,0.9689701721272944,0.0,0.6895189088014955,0.0072663924857671,0.0,0.7113014696099793,0.0,0.0057190709954536,0.0341831316257422,,0.0,0.0347353298145143,0.4883122898198934,0.0,CCCCCC(O)CC,3,1.239653112,7499.99999966436
1056,0.9956563612240996,0.9382004622561037,0.0319364991389378,0.240227313731299,0.5528722640158197,0.0708025248292041,0.0108502262704431,0.0420394213645406,0.3485212126693274,0.4660000573108763,0.1064438160788277,1.0,0.5413797966628486,0.3575775098709484,0.1714266679539837,0.951594571536192,0.0404737485572983,0.417624641295189,0.0289757727052315,0.0754680707259841,0.9950484945460496,0.0950909160340272,0.0360715145236209,0.3031154450040131,0.2418340785472907,0.0772372469827857,0.0608287871086457,0.4132594567119684,0.0,CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,2,2.047818855,4000.000002598965
1057,0.4423052614191318,0.7109932591960875,0.0104119242265286,0.3579578562498245,0.3708690543713454,0.0235816948864559,0.0111548207977977,0.013284044807376,0.3490385132339352,0.4135692228570016,9.134120781371808e-05,1.0,0.5255214080838099,0.3570778126207011,0.22026293573083,0.9492159139026758,0.0,0.4092409349231827,0.0094466694204486,0.0265811120099755,0.8565167045105537,0.0063445084526332,0.0118724203563484,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.034840605221502,0.4879505065958209,0.0,COC(=O)C=Cc1ccccc1,2,1.7933782109999998,2610.0000003224955
1058,0.5741381677944981,0.939139460673186,0.0165996951641956,0.2424428921866094,0.4987599702986089,0.0360730931208359,0.011500550221807,0.0490455367984639,0.3526373403032128,0.3878949934572318,0.0641762897013711,1.0,0.5470502902745141,0.3568719828087473,0.1899689200661196,0.9481741729337017,0.0060587090966886,0.3827497339156019,0.0150607927300156,0.1003490041253531,0.8538913164141091,0.1011224567298298,0.0268299365170519,0.2797957470835876,0.1700616527906663,0.0443920536426887,0.0347688344331714,0.4881881902245705,0.0590011689891736,CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,2,2.587609816,809.9999999624923
1059,0.5768672403225612,0.9400789954292942,0.0560026920564539,0.0327106972221762,0.5171021255877898,0.0789685140913854,0.1358574299273414,0.0509509717135032,0.3468180554327916,0.5221353552854052,0.0103079165089854,1.0,0.7431673560011955,0.3574502743906029,0.22413664223792,0.8477090944879601,0.0162047985440368,0.3846582781310504,0.0538208724699627,0.0,0.8556623025316011,0.0230495558237507,0.0774944042812747,0.0960664481886555,0.0542657589332198,0.0091875655461438,0.1745510381324973,0.4879078119831115,0.1874280305673355,CCOc1ccccc1OS(=O)(=O)N/C(O)=N/c1nc(OC)cc(OC)n1,2,2.13642307,2910.000003106815
1060,0.996780544886142,0.93618589483055,0.0304994160612838,0.2756372545282329,0.5254509246202609,0.0770363085014211,0.0109855166271785,0.0386360783754481,0.3490794752618115,0.5053830044461397,0.0563839383909897,1.0,0.7576756219457187,0.3572214390108692,0.2386915212909107,0.949909679741474,0.041094419370555,0.4980860777002609,0.0276719168118388,0.1383234420806718,0.9967874900240806,0.0598257602873964,0.0747111577022626,0.2036247734084509,0.095071754550935,0.0215460906478057,0.0608924540746769,0.4130980295863616,0.2310760824734093,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,2,2.1328123480000003,2999.999999461538
1061,0.4426948925240945,0.7082361552850682,0.0281319899443773,0.3036386798686601,0.5182039763730166,0.0706023924964739,0.0069336134086803,0.0522039270940157,0.3488704354452245,0.3946872211916201,0.1342182483131277,1.0,0.4952044042420037,0.3613932046040675,0.1183224518952755,0.9702853997487788,0.0,0.4124932729335846,0.0255239668827786,0.1139860771365752,0.8568905716352488,0.0,0.0381532037390953,0.0829915634140079,0.0029014175528941,0.0,0.0348649815160812,0.4878635257625207,0.0,CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC,2,1.972386273,4290.000000312792
1062,0.5737803748264241,0.7689566651670151,0.0230408361210633,0.3158594914568049,0.48795431703872,0.0237243870493498,0.011792621309026,0.0120055346543455,0.3488884236155933,0.4083195428919319,9.134120781371808e-05,1.0,0.5833268073661662,0.356775640663715,0.2875214536167669,0.9477430289804176,0.0,0.5602901106847546,0.0209047969684452,0.0,0.8558243329853887,0.083239713361791,0.0256182747695214,0.256662902595215,0.1981251913543422,0.0399213719586359,0.034814898149807,0.4879708769901855,0.1170773946070202,O=C1NC(c2ccccc2)=C2C(=O)NC(c3ccccc3)=C12,3,1.760883676,5000.000003970332
1063,0.4395823020249718,0.5084062396768333,0.016017735901344,0.3022692895238452,0.2904098105702824,0.0252681807945478,0.0064454455013356,0.0237443960008886,0.3524253841525919,0.2342132620210648,0.0379892600421372,1.0,0.4834678753255075,0.361459438943025,0.0910319000786499,0.9706186051949788,0.0,0.6965164377135159,0.0145327849715342,0.0578070073658518,0.7111668043449507,0.0,0.0113226712470995,,,0.0,0.0347445012852807,0.4882608549109966,0.0,OCCCCCCO,2,1.546836761,3355.000003598956
1064,0.5747123106381864,0.536027643626988,0.005103030542964,0.4120180768012139,0.2433605308500427,0.0,0.0092644942429945,0.0051008047451051,0.6072831131738657,0.3027662817200951,9.134120781371808e-05,1.0,0.5255214080838099,0.358693835142781,0.2240884016769008,0.9573382382049666,0.0,0.5374399787671783,0.0046299455828738,0.0542193706370654,0.7136249515386681,0.0,0.006541431965496,,,0.0062442627778567,0.0175673070172324,0.5354242843516854,0.2052171837680277,c1ccncc1,1,2.91863909,95.39999990156761
1065,0.4422692904337801,0.708910056775003,0.0104119242265286,0.2851343301620458,0.3505428552765658,0.0235816948864559,0.0069447663475677,0.0127756549743119,0.3491058730303564,0.3902103782866024,0.0591645062370716,1.0,0.4742502448818179,0.3609731225798193,0.1082736177748097,0.96817925490073,0.0,0.4102715740529578,0.0094466694204486,0.0280895348853616,0.8565173726486092,0.0,0.0123000154633631,0.0381548734403403,0.0072535438822354,0.0,0.0348392629138989,0.4879543818056017,0.0,CCCCOC(=O)CC(C)C,3,1.324257755,7500.000006615517
1066,0.5740559565760643,0.7416445557711713,0.0264613313802727,0.298130999451883,0.5053200592655751,0.0480779788084048,0.0660275050208447,0.0305252430868095,0.3472478853929424,0.3952031396980386,0.0292568759261472,1.0,0.6233555808174476,0.3572628700491959,0.2247289555608467,0.9499815867497228,0.0059250464290919,0.379396255612779,0.0240081895080907,0.127913737243283,0.8558597160704878,0.0209656213887604,0.0370593817072789,0.2584745304668804,0.0500240284591129,0.012091962873991,0.2040017882093083,0.4879091349170921,0.0561747991601486,CCOc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1,2,2.014430526,3500.0000034599116
1067,0.4394221934445734,0.7114963120440239,0.008008867950672,0.3128422991526012,0.4179990307870834,0.0126340903972739,0.0100445681155103,0.0119034857091006,0.3524017502176778,0.2680681502661247,0.0788555612468242,1.0,0.4236643604650539,0.3582946172115284,0.1219957366230881,0.9551710221149008,0.0,0.6042039591730141,0.0072663924857671,0.0,0.711015328385668,0.0,0.0056580665142149,0.1028889598438833,0.0086357123918685,0.0,0.0347353189397354,0.4883122300574412,0.0,CC(C)=CCCC(C)=CCCC(C)=CCO,3,1.568928852,5999.999996150134
1068,0.5760930599578711,0.9363809180862248,0.0315881153625368,0.1176917354537919,0.4238617546428527,0.0356930943030305,0.1356453424187004,0.0353229249887461,0.3488516917414431,0.4818982284147959,0.0466609714865643,1.0,0.7157293417645211,0.3611406016349119,0.1808364783175313,0.8493559956300297,0.0115459197154251,0.5458205304979707,0.0377471668971462,0.0308318529378149,0.8568890684674466,0.0199095191737902,0.0441278331958392,,0.0305022958324329,0.0096190975643118,0.1745016973653537,0.4876654607979626,0.2274702364792661,CNC(=O)ON=C1SC(C)C(=O)NC1(C)C,0,5.445221957999999,0.8799999996939876
1069,0.5732489454966696,0.9418032227500196,0.0748747995803559,0.0320100963032157,0.4914958642219552,0.0962715259327841,0.135999290242318,0.0393977707655218,0.3449565382651822,0.4671245434635617,0.0217624737713825,1.0,0.7911433881635556,0.3559567350107698,0.3002367933466941,0.8460718094201493,0.0553994570633541,0.560741863350793,0.0769634166053051,0.0720077784848557,0.8556511149145433,0.0247566012246756,0.0779285641294027,0.1533919707315759,0.1027119751311484,0.0090689721554932,0.1745704545001731,0.4878236837741084,0.0483365571908257,Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1,2,2.144139995,2751.0000029241965
1070,0.4426182671403051,0.7082151236491528,0.0208238484530572,0.3047182246468287,0.3803061620561307,0.0471633897729119,0.0074382932088369,0.0193183262236991,0.3417682527048026,0.3961339176597107,0.0379892600421372,1.0,0.5563755546459658,0.3604080169672764,0.1588782178479773,0.965381410602311,0.0,0.4054560882980804,0.0188933388408972,0.0561790697707233,0.856845531512427,0.0,0.0239994136889863,0.0525084307633128,0.0029014175528941,0.0,0.0348584678117415,0.4878610729044518,0.0,C=COC(=O)CCCCC(=O)OC,3,1.477604314,6199.999995722955
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1072,0.996395770551495,0.9412371932573678,0.0577248164057087,0.0315729673038297,0.5417051644826396,0.1231588236897658,0.1359127930303032,0.0513336351139079,0.3467238618051984,0.5448418694921977,0.0268267514875473,1.0,0.8704876929513413,0.3572646717010487,0.2752389355375195,0.846397871442193,0.0574215932519072,0.4098553412335992,0.0553833444083259,0.0,0.9959299126282692,0.0205816928700256,0.0996962162193892,0.1183000039659208,0.1157981098184506,0.0091875655461438,0.1745499648830098,0.4131205263364428,0.1642874684007547,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1,3,1.967270801,5049.999997576936
1073,0.4435722814921494,0.7675945888230212,0.0347354460697955,0.3138125347648042,0.4278419225417055,0.0480588742414044,0.012067979759512,0.0229117936606401,0.3488340201537612,0.4807042518968351,9.134120781371808e-05,1.0,0.5906244385038839,0.3562285197529662,0.2737687514882134,0.944909450881345,0.0178821373998313,0.4066046660909351,0.0315152385912609,0.0235634225427433,0.8578007355075987,0.0268657668050328,0.0300239893671095,0.1528690753167332,0.115246899182363,0.0084423393700178,0.0348889940976138,0.4877538411897988,0.0,O=C(CO)c1coc(=O)c2c(O)cccc12,1,2.944837859,249.9999998360615
1074,0.4429923688355919,0.959064619808538,0.076034759199509,0.2335226008491015,0.6511186752570773,0.1687886564052927,0.0103424529130685,0.1383853953324149,0.3490453389142205,0.419284178465643,0.2905790280081791,1.0,0.5329059574782743,0.3584146187677615,0.1521954513694166,0.9557096973689372,0.0841929154706273,0.4193329567400361,0.0689858299958692,0.1656426217518229,0.8567225072802143,0.161271125735526,0.0893408781590513,0.4673613999440872,0.3720671752764433,0.1093090759167348,0.0349000611728923,0.4878915382397516,0.0,CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)C(C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,0,4.981275925,8.300000005842016
1075,0.4423138551554595,0.936808570122546,0.0215245749124091,0.2545222729481534,0.4571954915804286,0.0363584774466237,0.0110112312107606,0.0171051647851753,0.3472817399979184,0.3940218441832446,0.0664126991678798,1.0,0.5089579856771738,0.3572328952578306,0.1827313523051277,0.9499787042045104,0.0112998879552949,0.5208438469365364,0.0195291032847829,0.0798683376910345,0.8558242152133654,0.0216615068055711,0.0171833457753966,0.1478232611059811,0.0111169181904751,0.0205847562535695,0.0348430965481127,0.4879126565437518,0.0,O=C(O)CCC1(Cc2ccccc2)CCCCC1=O,2,1.871461179,3499.999997841186
1076,0.5742303142680625,0.7615549249239487,0.0129456244185355,0.3129806246918062,0.5331234571149689,0.0243535917590549,0.0123124742159715,0.0377214998493679,0.3524378887777469,0.3493916027729216,0.0197823962175663,1.0,0.5016830256335548,0.35636024419626,0.1995755376042434,0.9457001611281076,0.0,0.3813984417148057,0.0117454787090749,0.0286317194552897,0.8536001275080003,0.0261458908480025,0.0192090195097537,0.4037845309217319,0.1143105916217704,0.0190732608943206,0.0347568650899874,0.4882141596429602,0.0429096201703276,CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1,2,1.93508497,4499.999997730104
1077,0.5958567333379949,0.9378583857907448,0.021120766444308,0.0157236711801552,0.4339449121065442,0.0223844605761725,0.1437061694843083,0.0243238970784138,0.3490338822246921,0.414432748415191,0.0284541076619934,0.8929802822166488,0.7807345610192259,0.3589556652011862,0.2117254717636321,0.8235011749362456,0.0056513233957859,0.4898863348551192,0.043300228084984,0.0887461566428685,0.8557072987998815,0.0144410045370474,0.0520267173793512,0.0583700646296709,0.0048356959214902,0.0036275888621972,0.1749161533680502,0.4879999701320952,0.1560492567436751,CCc1ccc(=O)n(CSP(=S)(OC)OC)n1,0,3.99172508,29.999999988939454
1078,0.5749346754137254,0.9361520619393294,0.015305132722342,0.2657562443290692,0.5033289134234854,0.0235816948864559,0.0114687463196228,0.0195662915644066,0.349005169069457,0.4252099485604195,0.0584224106444807,1.0,0.5090860638525141,0.3569690729814024,0.1843312160000488,0.9486901245331312,0.0,0.4099379713726642,0.0138862448591081,0.027187367914746,0.8565225127719563,0.0182532148832433,0.0187380602159451,0.2158113315868457,0.0569221389842623,0.012091962873991,0.03484067643511,0.4879502387618201,0.0509513267231631,COC(=O)c1ccccc1N=CC(C)Cc1ccc(C(C)(C)C)cc1,2,2.051104908,3000.000002032064
1079,0.5742468970757881,0.7510320387856451,0.0295967853678813,0.3347029379353311,0.4768806203861426,0.0474487740986997,0.0110001083591655,0.0239484938913783,0.3488766970336649,0.4020620672227089,0.0103079165089854,1.0,0.6506123408430907,0.3571846081887819,0.2882370464629806,0.9498250640921272,0.0234535259786705,0.5371614631825378,0.0268529660027657,0.1063244480399021,0.8562006253393731,0.062523715075222,0.0382279806961302,0.2069080095045638,0.0967899066104484,0.0265935904667412,0.0348344711836216,0.4879701371682051,0.1318468390199997,Cc1ccc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O,2,2.070430402,2400.0000014014763
1080,0.5747177151566325,0.7568151316570885,0.0186187375047011,0.2848928128798451,0.4789929395140351,0.0237243870493498,0.0118171445275948,0.0167931963459604,0.3489242325067527,0.3896064842465542,0.0088237253238037,1.0,0.5466225998117162,0.3566404829313727,0.2995382260000793,0.9472306968897828,0.0058740282821991,0.5203976850335005,0.0168926563818896,0.0722409202016254,0.8558256861908109,0.0765041163664978,0.0188987080415143,0.2864382090930532,0.1716437533681239,0.0355564145206081,0.0348148397305087,0.4879716171930648,0.0621892899074295,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,3,1.561564066,7500.000006581476
1081,0.4413918833837229,0.5239185216177626,0.0067578534808685,0.3033798556424277,0.3315946112636264,0.0118621935246749,0.0087571673291477,0.0064171610508044,0.3417747851343017,0.3385770401378045,0.0576803150518898,1.0,0.4448694091230672,0.3592431181267345,0.120525499581774,0.9597374949028964,0.0,0.539577105706659,0.0061313553995079,0.0,0.8546100917545809,0.0,0.0056693997599707,,,0.0,0.0348049503772099,0.4880212619735075,0.0,CCCCCC/C=C/C=O,2,1.4480000000000002,4998.371663582849
1082,0.5815746434242264,0.7294938776174964,0.0170787228567469,0.3503612488486399,0.3203385613453064,0.012180793724421,0.0106749052147182,0.0050394769050991,0.3473831282947258,0.419766451028304,9.134120781371808e-05,1.0,0.6731366453016033,0.357451819678216,0.258196384633701,0.951093551728566,0.0048868076169572,0.5243968653896944,0.0154954113611465,0.0530777646239325,0.995200668848953,0.0051802694592421,0.0179929158778232,0.0392661070671372,,0.0069812980203296,0.034958582624717,0.4852884946455779,0.1395165729158984,O=[N+]([O-])c1ccccc1,1,2.414518517,474.00000034521275
1083,0.1208829123196193,0.5067453982125402,0.0,0.2705910443902199,0.2654883583347613,0.0,0.1355728103606693,0.0058780490671669,0.3524258177424204,0.188708253722389,0.0482058353433089,1.0,0.4346989114008482,0.3613960825644718,0.103453032931563,0.8507847699083421,0.0,0.7397162269964385,0.0139365313122968,0.0,0.3093115574142158,0.0,0.0056505834416551,,,0.0,0.1744982611622745,0.7924506202751702,0.0,CCCCCCS,2,1.974485249,1254.0000003576606
1084,0.9965225045020822,0.9361482822500292,0.0103010748431283,0.2754246731821549,0.3570856179477237,0.032587057488373,0.0109117208916934,6.257541731269304e-05,0.3532152214672137,0.4639744226749001,0.009205005846731,1.0,0.6778352537054728,0.357247935265808,0.2430706918849769,0.9500958948833816,0.0116527067245972,0.631094468257719,0.0093460965140712,0.024880933399369,0.996615585140254,0.0109890109890109,0.0226444430823775,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0608762815297608,0.4131887712611694,0.0997565770582347,Nc1ccc(C(F)(F)F)cc1,1,3.099955656,128.0000000276422
1085,0.4457237561281428,0.7503284973733686,0.2193432174033532,0.2577773458844185,0.7026732685982766,0.4293889174076867,0.0077778173051703,0.3724994076530853,0.35244567127731,0.4273100105580175,0.3172558090907987,1.0,0.5919460508121885,0.3613451439500211,0.1639551891873504,0.9696957411792224,0.2592528550543228,0.518153068509849,0.1990086384942798,0.0,0.8561415296262164,0.1150442382709172,0.2197876151474372,0.3856166613437169,0.0,0.0399014417482567,0.0350752999487946,0.4880999831344494,0.0,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,3,2.05494746,10000.99999829042
1086,0.5778971203732077,0.934987685741004,0.0619410518814703,0.2696236303741326,0.6485621946211132,0.0590255832975868,0.0115204871475865,0.0521741188099462,0.348888613398201,0.4277424431050408,0.1555763710393771,1.0,0.5715774732977192,0.3572447210868161,0.1775091967271385,0.9500519737066494,0.0,0.4141801808877767,0.0561987033278855,0.1232130015177876,0.8569400612567575,0.0409188421882593,0.0791310962218363,0.5308733473880098,0.1909457162573755,0.0205714048980747,0.0348644571233878,0.487863527331129,0.1617614388428038,CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1,2,2.444738179,2751.0000015387586
1087,0.5740468455120256,0.7451578578071224,0.0263108929313723,0.2788526120073858,0.5679605530147998,0.07045970033358,0.0114325735581716,0.0658172515103477,0.3490906459686113,0.4267750202488399,0.0855445351163566,1.0,0.5389347915232093,0.3569871854840715,0.1654247013007631,0.9487222373238778,0.0,0.3761181796387407,0.0238716977065785,0.0264315859727644,0.8566112004349684,0.0376397670439904,0.0451291205222339,0.3123539178878831,0.0862365264355942,0.0208776367292273,0.0348507187188435,0.4879152547512205,0.0382566246982743,CCN(CCCCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1,2,2.949701292,561.0000001193757
1088,0.6089695051184407,0.7638897161403031,0.0483144955363328,0.309832035316988,0.5876010843880939,0.011719501361781,0.0119681871960088,0.0854812188524696,0.3527048946594889,0.3934424188863396,0.038731355634728,1.0,0.597185082881306,0.3565303761459704,0.2111199245636533,0.9465566459827978,0.0,0.4960869516056756,0.0438354196224923,0.1912939103654025,0.8532423703593288,0.0638651741287523,0.0756604010641853,0.4124915218191043,0.135836931736086,0.0325038618909813,0.0347526475569833,0.4882398205257749,0.3331112307431841,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(NCCN2CCOCC2)nc2ncnn12,1,3.24273435,300.0000000003187
1089,0.5961740799999589,0.7634386770851279,0.0235634117856647,0.3353811278681265,0.4922042902225755,0.0244962839219488,0.0110749330544925,0.0206616962840889,0.3491353466362034,0.4056895096218356,0.0103079165089854,1.0,0.5998845834671794,0.3572498473821595,0.2349404764267005,0.9499978610025158,0.0058633814946676,0.4285542862680712,0.0213789263842244,0.0822802870857886,0.8556574618936732,0.0526656575167341,0.033148796549354,0.1982580853111034,0.0752348684251875,0.0315451182531024,0.0348064473409364,0.4880122036228302,0.174725244410986,Cc1cc(=NC(=O)c2ccccc2O)n(-c2ccccc2)n1C,2,2.384860842,1266.999998949539
1090,0.5741279578974703,0.7439206618005139,0.0218848354084601,0.3497241843743295,0.4771639993573942,0.0,0.0111338263694535,6.257541731269304e-05,0.3544952102289386,0.3320426951600566,9.134120781371808e-05,1.0,0.5139796172534116,0.3573810009217465,0.2320120696713605,0.9508732745699392,0.0,0.5090174877603033,0.0198559652305094,0.1244046669968454,0.7146982394651861,0.0282916287147677,0.0193395007394056,0.2641390864759416,0.0403598913431725,0.0190732608943206,0.0175071769267136,0.5355662019286419,0.1733477098922109,Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1,1,2.921379027,330.00000007150595
1091,0.5815922305092587,0.9377407191065928,0.0371464201587521,0.2604131658950053,0.412626529147182,0.0360116945027766,0.0077094027994182,0.0296965019161522,0.3472666279059253,0.4819324930305155,0.0469045206894423,1.0,0.6923177632127434,0.3609220295659461,0.1736153733856427,0.9683828425997084,0.0115459197154251,0.5127960734892592,0.0337026993049693,0.1107493460827283,0.995201231396392,0.0300345654435155,0.0430390085381618,0.0285337384793101,0.0048356959214902,0.0374608751073373,0.0349618132209848,0.4852861116509644,0.2439590162582333,CNC(=O)ON=C1CCCC1(C)[N+](=O)[O-],0,4.730800438,4.000000001472857
1092,0.5775808824890969,0.7057487941711941,0.0402383261743106,0.3175600642319005,0.419513975307147,0.0,0.0042317959018308,0.049665044365591,0.3250769645207422,0.3326127532872428,9.134120781371808e-05,1.0,0.5964557829645604,0.363139288354013,0.2134384956855985,0.9807144806342268,0.0,0.5053118712794564,0.0365079650149961,0.0572634389105794,0.7237322523164064,0.0,0.0372165468555263,,,0.0,0.0178223563865212,0.5348317902542948,0.4378327430186877,N#CCN(CC#N)CCN(CC#N)CC#N,3,1.539002601,6250.999994517677
1093,0.5736023508545987,0.751938917005124,0.0195292860112037,0.3271989472439809,0.4469689382540762,0.0244962839219488,0.011373719155836,0.0112589689847476,0.347338968544448,0.427105540157,0.0205244918101572,1.0,0.5580526830146767,0.3569665779768269,0.2215380910461868,0.9487206791659992,0.0059250464290919,0.580676959853424,0.0177187909699897,0.024880933399369,0.8556593145436355,0.025602933929826,0.0182369264510469,0.1706095340452776,0.0887901075809749,0.0112819549522427,0.0348385869233536,0.4879528531869529,0.0717091544837971,Cc1cccc(Nc2ccccc2C(=O)O)c1C,2,2.513307604,739.9999994738798
1094,0.4403888146872572,0.937858676113238,0.00730814149132,0.0157230434327601,0.3957895078976673,0.0223844605761725,0.1437066010942269,0.0308665926482277,0.3516074174411102,0.373789303257094,0.0307410671113289,0.9074743475423628,0.6494652553544398,0.3637467136991734,0.16463798233145,0.8235001758613224,0.0056513233957859,0.5301482568682836,0.0398556060415581,0.0503346741482759,0.8535563385185088,0.0,0.0391600468790172,,,0.0,0.1749165793465246,0.4882730924616471,0.0,CCOP(=S)(OCC)SCCSCC,0,4.961283427,3.0000000000246847
1095,0.5736027957912333,0.76408647474831,0.0195292860112037,0.2942983737622435,0.4924427848975595,0.0244962839219488,0.0660695247172773,0.0112589689847476,0.3473186799678894,0.4030127012470952,0.0095658209163945,1.0,0.638137220238411,0.3559540806593909,0.29486930730834,0.9436217094599444,0.0059250464290919,0.5744907434603637,0.0177187909699897,0.0720077784848557,0.8556549430702157,0.0352547747035548,0.0300944773813622,0.2924502630985092,0.1434785131110482,0.0160189430104264,0.204010580589146,0.4879527933981638,0.0567222376173623,O=C(O)Cc1ccccc1Nc1c(Cl)cc(Cl)c2ccccc12,1,3.789607056,56.19999995603815
1096,0.9966831021216688,0.9361537947199988,0.0202775193491557,0.2754047508590443,0.5257576378748899,0.0778934573670777,0.0111140475097994,0.0110722843636215,0.3490926977762185,0.4660484583229607,0.009205005846731,1.0,0.7169829985958373,0.3572615536093842,0.2976089931842369,0.9500820346363238,0.0290642674156096,0.4320193976740983,0.0183976580880371,0.0536485676304989,0.9967226025509144,0.0344462070520717,0.0549675138674299,0.2534125890866044,0.110810531436836,0.0159651520356353,0.0608863945804698,0.4131090842098627,0.0910980193818507,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,2,1.980296452,4126.000000029345
1097,0.5736909009531972,0.9380301852927156,0.004762564579663,0.2550332332386018,0.4809552675253501,0.0,0.0121151756282299,0.0138029579361154,0.352707911818189,0.3120981496619204,0.0547119326815263,1.0,0.4404699373575279,0.3564275250243703,0.1917146878540143,0.94604098942437,0.0,0.5721186566332506,0.0043210430847147,0.0495786693231476,0.6011705104325457,0.0574555480097225,0.0061897524055267,0.2965362659693636,0.088255949006193,0.0317268635561682,0.0174679924939627,0.5356694431646937,0.0554812359820434,CNCCCC12CCC(c3ccccc31)c1ccccc12,2,2.562310086,759.9999992960484
1098,0.574050379563287,0.9381897235526828,0.095286921752212,0.2400756401130053,0.6670226063907099,0.1840238217461514,0.0106404604185642,0.1829544256361622,0.352445621351604,0.4014213252954914,0.2992096177804783,1.0,0.5503890763753437,0.357948793663833,0.1485213156576036,0.9534782958733592,0.1045504705991677,0.5157215640502889,0.0864531886999155,0.0814948914008186,0.8547884109553654,0.1987369126380023,0.1014776977893673,0.5956038007526151,0.6554304086766274,0.1457271023227045,0.0348878376503645,0.4880997155074309,0.0233723220458023,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1,2,3.1677032360000004,590.0000002300607
1099,0.4413921074013194,0.7152047165664921,0.0067578534808685,0.2289529705428562,0.3558880310832987,0.0118621935246749,0.2091795121711422,0.0064171610508044,0.3418126027846875,0.3610428183384369,9.134120781371808e-05,1.0,0.581879454895872,0.3570779216465695,0.2923979085641715,0.9491230213364908,0.0,0.5423703343427657,0.0061313553995079,0.0,0.854611828264096,0.0063445084526332,0.0114105753843567,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.5908965420431799,0.4880212583732235,0.0,O=C/C(Br)=C/c1ccccc1,2,2.1630000000000003,1450.1129081252375
1100,0.4413918665680023,0.7116425933612993,0.0067578534808685,0.3175523011793487,0.3145321247483803,0.0118621935246749,0.0094408786127364,0.0064171610508044,0.3418347134756959,0.3390255420903066,0.0489479309358998,1.0,0.4530308393938337,0.3586126264188698,0.123884987421362,0.9566610698626165,0.0,0.5388361677691931,0.0061313553995079,0.0,0.8546116009488418,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.0348049485081876,0.4880212691168583,0.0,CCCC=C(C=O)CC,2,1.476773818,4209.999997475922
1101,0.4399609586954833,0.5120541971252168,0.0049605099071636,0.3233832913768529,0.1207584510819728,0.011719501361781,0.0036367907549265,0.0134201716986649,0.6783291681542305,0.2935131299186862,9.134120781371808e-05,1.0,0.5372881108321136,0.36412076975546,0.1227423945211071,0.9836686756815268,0.0,0.5055468240992088,0.0045006375603886,0.0,0.853255884065232,0.0,0.005814606191552,,,0.0,0.0347535797643246,0.4882435110771262,0.0,C1CO1,1,2.340779432,200.99999985985605
1102,0.9956563270694244,0.7512418841247567,0.0413903679803638,0.2614983990274667,0.4381265707527015,0.0478500346524532,0.0076836087081137,0.0385530666814846,0.3488935674411624,0.4816174618487996,0.04651852224934,1.0,0.757281917293105,0.3600847306213938,0.2105759031329014,0.963986587199117,0.0412975474176846,0.5073758266399607,0.0375532048634183,0.0,0.9951933457127696,0.0552783174069487,0.0499081383627385,0.0386181936897642,0.1135860380075992,0.0266315258170628,0.0608287803006649,0.4132595024514802,0.1545932904095223,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,2,1.861077766,3390.000002495805
1103,0.5755701492803922,0.939078641947756,0.0325620063738395,0.2505992979304379,0.4391798867384251,0.0371303743192227,0.0096323323496808,0.0284074482358655,0.3417669105673446,0.4472602636591528,0.0285147803335563,1.0,0.634839410360386,0.3589504781462965,0.2054936131643829,0.958420258889679,0.0113612389009357,0.5780689320455672,0.0295432912483611,0.0258894014028364,0.8556661756073027,0.0299341015901968,0.0308450264499926,0.1027008485028911,0.0387730376799495,0.0131926386771424,0.0348081548662232,0.4880063670767919,0.146252882207275,C=CCC1(C2C=CCC2)C(O)=NC(=O)N=C1O,1,3.0579350080000003,205.0000001406749
1104,0.4422691843610289,0.7078254402411317,0.0104119242265286,0.3164468429992045,0.3331048155923832,0.0235816948864559,0.0084813355845381,0.0127756549743119,0.3415588813133309,0.3910527752898018,0.0190403006249754,1.0,0.5152304521268286,0.3595151440098652,0.1556474179047399,0.9611331801236308,0.0,0.4148735447196064,0.0094466694204486,0.0280895348853616,0.8565174305484462,0.0,0.0122563562188113,0.0315205361113181,,0.0,0.0348392587907259,0.4879543969509137,0.0,C=CCCC(=O)OCC=C,2,2.390817396,570.000000224593
1105,0.5769657735794296,0.7069574647252622,0.0198301629090045,0.3458762198246175,0.2666720494210046,0.0235816948864559,0.0040899700943407,0.0127756549743119,0.325250921673463,0.4022077588748036,0.0103079165089854,1.0,0.6952559932403728,0.3632493866850863,0.2064596892610525,0.9800660767959618,0.0059250464290919,0.4268256166468468,0.0179917745730141,0.0302896683678868,0.8565174212853365,0.0,0.0175504712700794,0.0105399478433887,,0.0,0.034839268378621,0.4879543397497845,0.1515731990215482,CC(=O)OCC#N,0,3.490875467,32.000000017720424
1106,0.5740529104803909,0.7272382198502739,0.0147983926839406,0.3138984081499144,0.3674991326200156,0.0237243870493498,0.0063886525897046,0.0300654889675265,0.3472442934831291,0.3349765037691384,0.0496900265284907,1.0,0.5491201446503857,0.361458227234295,0.1246465305128213,0.9702576393156696,0.0,0.4956744989921713,0.0134264830013828,0.1134425086813027,0.8558186136451196,0.0,0.0183698255445417,0.0488333568813725,0.0048356959214902,0.0,0.034814790526936,0.4879711783007353,0.1090219796651226,CCN(CC)C(=O)CCC(C)=O,2,1.555998266,4760.000004842028
1107,0.5911842280617023,0.7042778321732769,0.0223519863813614,0.3419999865626776,0.2677615743295913,0.0,0.0039038711097993,0.0188663926745417,0.325253576046432,0.3423908972464581,9.134120781371808e-05,1.0,0.7111753443115774,0.363221390846618,0.1903033474878959,0.9809942485455012,0.0,0.510173599216972,0.0202798081930999,0.0308318529378149,0.858600047007432,0.0,0.0240239290396679,,,0.0,0.0349000338291776,0.4858769913839088,0.4949733445317655,CN(CC#N)N=O,0,3.3428304630000003,44.99999999195677
1108,0.5748642432556907,0.9378817906880867,0.0233140006730141,0.0242642263101854,0.383110559167889,0.0351207343328839,0.1391456549082859,0.024189291731881,0.3252477997140373,0.4535978300056748,0.0197823962175663,0.8546703606973953,0.7586418569481462,0.3565924773788491,0.1992324708310183,0.8419854172444864,0.0066715834648809,0.5418667330994923,0.0337637614266984,0.0591931720508128,0.8541548190465359,0.0,0.0381127472384971,0.014266869239655,,0.0,0.1745771009675493,0.4881193787171403,0.0941270963124516,C#CCSP(=O)(/N=C(\O)CC)OC,2,2.645850457,500.0000003198061
1109,0.5737815709266327,0.7168764758539407,0.0303489776123834,0.3424787998336497,0.4813246165475592,0.0471633897729119,0.0109026827989455,0.0190605040268126,0.3488705324895471,0.46979147434761,0.0103079165089854,1.0,0.6298631160117153,0.3574388050693807,0.2276589516294105,0.9509909608440038,0.0120961246183141,0.4287676481699222,0.0275354250103266,0.0763007491107044,0.8568960131708225,0.0167050473711174,0.0382632635646362,0.1635609874365211,0.0411728560610841,0.0130272794573251,0.0348579816840178,0.4878627534578409,0.1147496130401861,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,3,1.545609464,8549.999996611106
1110,0.5749439537943,0.7427142793297463,0.0233140006730141,0.2926212131965395,0.4763733389657595,0.0362157852837298,0.0660274310665738,0.0232032342163263,0.3491490288040069,0.3948940114625185,0.0193148488112453,1.0,0.6458172670426007,0.3570095224082449,0.2804123102603141,0.9487849237938016,0.0060587090966886,0.3955097901058727,0.0211526373448752,0.0706502983327036,0.8556630052678238,0.0401435729177678,0.0311812870736284,0.2238716858275585,0.1193104175567416,0.0141498157570432,0.2040017866189266,0.4880052722383861,0.0605007011093546,CC1Oc2cc(C(=O)c3ccc(Cl)cc3)ccc2N=C1O,2,1.935549009,3500.0000005001525
1111,0.1374745110220843,0.7495447349082326,0.0,0.2508707621028421,0.4121174460746964,0.0,0.0105298396189089,6.257541731269304e-05,0.3526661739694918,0.2717083405109928,0.038731355634728,1.0,0.3852790809940761,0.3583146352385905,0.1688080403206603,0.955270836410028,0.0,0.6092215726586785,0.0,0.0,0.5758577265727689,0.13967431091227,0.0,0.2388783745469055,0.1663037927029334,0.1476541011867946,0.0026043139778203,0.787523556318064,0.0,CC=C1CC2CC1C1C3C=CC(C3)C21,2,2.341300502,849.0000006138079
1112,0.5772124060720303,0.9412672949435472,0.0555434588966527,0.0315726230280009,0.5193203533641239,0.0568996156914113,0.1359126694339962,0.0537589992448334,0.3468357552917203,0.4627642950391318,0.0075075814696544,1.0,0.8217339319596385,0.3586569327356534,0.2742413336375902,0.8464339657052294,0.0159260073335133,0.3930485741730624,0.0534042132863992,0.0271096853185327,0.8551029068575067,0.0599140535972496,0.0845515201846792,0.0942376973327779,0.077236367292861,0.0276666975093901,0.2040017916828423,0.4879514359351227,0.2868440810118196,COc1cc(OC)nc(/N=C(\O)NS(=O)(=O)c2c(Cl)nc3ccccn23)n1,3,1.740694206,7499.999999831281
1113,0.4422528030638513,0.7260765663362297,0.0147667214315406,0.2725786693433726,0.2406707098182033,0.0244962839219488,0.066025307367426,0.0166945866708693,0.3472496820034602,0.4172765843954427,0.018242276453929,1.0,0.6975044420971118,0.3623963429265726,0.2030390398949412,0.9743939428159109,0.0112622663794151,0.5842020711793524,0.013397747885275,0.0,0.8556550338125709,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.2040017802968478,0.487953102639058,0.0,CC(Cl)C(=O)O,2,2.132435806,799.999999462686
1114,0.5751608695825261,0.7083082235193267,0.0097864169916269,0.0807500868603122,0.3682871897693044,0.0,0.1412317420772059,0.021362195477406,0.3488691708460031,0.3313104129045835,9.134120781371808e-05,1.0,0.7179401516282651,0.3634693634696773,0.5115223146961778,0.826067520565713,0.0,0.5495914540441609,0.0682818196512274,0.054374735829492,0.714987570566768,0.0,0.051310798617526,0.0210798956867775,0.0029014175528941,0.0,0.1759133781646411,0.5353152598450591,0.2070244422335981,S=C1/N=C\C=N/C(=S)SSSS1,3,1.501,8533.530305118758
1115,0.5740529864738699,0.7272383042852612,0.0080405392030721,0.1180023909685878,0.4604356869409767,0.0118621935246749,0.1356451306172253,0.0358502404668074,0.3491538773348538,0.3296901766071993,0.1145271933033751,1.0,0.497234496048076,0.3612662708450633,0.1198039189992616,0.8493950200893264,0.0,0.4964040622449391,0.0163826080709757,0.085352973795941,0.8556509371656084,0.0051802694592421,0.0198679330472539,0.0453324790385652,,0.0,0.1745016967711543,0.4880207846190184,0.0690035608737409,CCCCCCCSCCCCN1CCCCCC1=O,3,1.601370364,7499.999991373461
1116,0.5737014165541001,0.7601130321017807,0.0151744888061917,0.1139479797829167,0.4161602755822688,0.0235816948864559,0.1358737580819887,0.0133465268276579,0.3490296237853877,0.4637973329986943,0.0103079165089854,1.0,0.6610208630138686,0.356635316355369,0.2444569089732395,0.8449737370877771,0.006048062309157,0.4625829408864053,0.0239112084912267,0.0749562834332917,0.8566164591038049,0.0373687336141201,0.0253515193889503,0.1130345508493193,0.0701041921780055,0.0267488403502136,0.174512549594568,0.4879539897592445,0.0771308815020487,CNC(=O)Oc1ccc(C)c2sccc12,1,3.344944125,100.00000009385141
1117,0.5737728867192013,0.9349746157052742,0.0279459213365268,0.2695865759798993,0.4733158693457721,0.0362157852837298,0.0109824575209908,0.0362605866548397,0.349086305964149,0.355544922706417,0.0668701238854648,1.0,0.5744737547990747,0.3572074521967122,0.1605161520755614,0.9498632063152638,0.0060587090966886,0.3835452674941045,0.0253551480756451,0.1301723890597007,0.8556565938923191,0.0263538621133865,0.0317164534612271,0.1654614731526397,0.0538432400152696,0.0120377026318672,0.0348085946899644,0.4880049200779586,0.1183300577439309,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,2,2.342094535,1330.0000012815299
1118,0.4425643831723358,0.7075249785968939,0.0295334428630812,0.3144027061022291,0.2919750110318114,0.0489925678438977,0.0058342617063134,0.0224553625521826,0.3468236471778697,0.4066943180975392,0.0190403006249754,1.0,0.6066022298048526,0.3619487109120169,0.1845615865204721,0.9726081857381812,0.0118500928581839,0.5791960244238125,0.02679549577055,0.0,0.8558300263328552,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.0348562801282319,0.4878636914082558,0.0,O=C(O)CCC(=O)O,2,1.718097328,2260.0000004176472
1119,0.5958626103171925,0.7698472301839573,0.0241176587026663,0.316635779221804,0.4504946510107526,0.0111906166149052,0.0107920004443851,0.0151623148752094,0.349116298402565,0.4723556476379151,0.0205244918101572,1.0,0.6445499730909815,0.3574480970756219,0.255429693380153,0.9510869728257926,0.0,0.4446709540363391,0.0218817909161114,0.0,0.8572839238343268,0.04920937711342,0.033638360622366,0.0925713295421417,0.1055262482315027,0.0196365509128774,0.0348579290279853,0.4869003548661699,0.2195035635644199,Cc1nn(-c2ccccc2)c(=O)c2noc(C)c12,2,2.382467322,1000.0000000364499
1120,0.5740459229157346,0.940198638961707,0.0356222411369979,0.0318500258734915,0.486903598960714,0.0623518392175369,0.1359690606282972,0.0673795933923498,0.3449387317237718,0.4284958856896692,0.0753279598151849,1.0,0.6349480794305118,0.3607878320665299,0.1426201522404097,0.8459384873293877,0.0200862138970232,0.5378015775345661,0.0383398286668701,0.0836950248833439,0.8558919191167863,0.0051802694592421,0.0566784940635939,0.0635655621348526,,0.0222143542724669,0.1745608439191588,0.4878245510881247,0.060935259696894,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)C1CCCCC1,1,2.995952099,375.0000002554286
1121,0.574416621488812,0.7515677746670083,0.0118569251172826,0.3094014222420476,0.5214660849058135,0.0126340903972739,0.0116294364315073,0.0681219510002483,0.3527071154757502,0.3268247358597762,0.0095658209163945,1.0,0.5256097276443032,0.3568584540085528,0.1829334279648045,0.948148645148238,0.0,0.492410901797677,0.0107577090928682,0.2215521835304764,0.7138684139805682,0.0320002039749831,0.0280376553535333,0.2568500159017936,0.0447712474836367,0.0229747294605829,0.0347353550180537,0.4883120043542507,0.1556175340465853,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,2,2.60626788,899.9999989720108
1122,0.5732472799883472,0.9363636063370622,0.0410855321760129,0.2643371932444451,0.411901724064702,0.0497644647164967,0.010982376717521,0.0271824099637126,0.3472684773727464,0.4148951683213535,0.0279555612722805,1.0,0.630185727142897,0.3572141406736145,0.1904693895774039,0.949808458595454,0.01142290383536,0.5840752041719781,0.0372766293708805,0.0280895348853616,0.8556591725465661,0.0161929921688284,0.0285361075067771,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348419582507016,0.4879321956946165,0.0713989116126319,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,3,1.449667606,7500.000008270828
1123,0.573698945978615,0.7078127092388223,0.0115204180605316,0.2706763282701083,0.2677615743295912,0.0118621935246749,0.1355727983565406,0.0189739148616167,0.3490301966068271,0.332375937921847,0.0095658209163945,1.0,0.6690529702808689,0.3626124790796141,0.1480807380546074,0.8507849178720576,0.0,0.5492358236606893,0.0243889297965194,0.0589213878231765,0.855641208943644,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.1744982613281882,0.488020896325948,0.1635028860497859,CNC(=O)CCS,2,2.212913316,729.9999998714462
1124,0.5747417938990498,0.7465588608472382,0.01821097013005,0.2288394853364417,0.3769982769673479,0.0109284999221816,0.2091795068137685,0.0051008047451051,0.3490435939868586,0.5027669470566263,9.134120781371808e-05,1.0,0.8364406444466624,0.3573869270719055,0.3983317591343228,0.9502248500030704,0.0057133850297982,0.426646217393572,0.0165226917620013,0.0195670613903706,0.8580254407832777,0.0397750538281504,0.031006164588634,0.0785322141342744,0.0668855020008918,0.0132144608261611,0.5908965422515655,0.487781798184849,0.1052851579708233,O=c1[nH]c2cc(Cl)c(Br)cc2o1,2,2.69629172,500.0000004077377
1125,0.4417972250282527,0.938032962613963,0.0282824283932777,0.2560773273518089,0.5366811732846213,0.0482206709712987,0.0106946366892726,0.0227632749697075,0.3488995346126143,0.3994730986185173,0.1197218624515112,1.0,0.4831767529220871,0.3578745154410344,0.1550660883450135,0.9529321642781208,0.0169892354230046,0.5246913746927884,0.0256604586842908,0.0280895348853616,0.8560042089230407,0.016069006165049,0.0237267863429134,0.2577782066425942,0.1830893405545177,0.0039269801364354,0.0348275833814695,0.4879715074046504,0.0,CC(C)=CCC1C(=O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O,1,3.617614632,100.00000010985165
1126,0.5877882564994741,0.7121898505676482,0.0265840574833231,0.355849100813329,0.371413791999727,0.0118621935246749,0.0106919425678978,0.006034055035829,0.3473416117028758,0.3471980917310724,0.0103079165089854,1.0,0.630833471108872,0.3574230646171714,0.1858173095173185,0.951003328726265,0.0,0.5561529642135236,0.0241195380830085,0.0551706017672559,0.8556415412649497,0.0125062767852494,0.0246040649478792,0.0746248846551782,0.011514283189158,0.0060459814369954,0.0348051451859678,0.4880207129232075,0.2976274726217983,CC(=O)NNc1ccc(N)cc1,0,4.217999527,10.000000005806315
1127,0.5771401648030354,0.5254173159943495,0.0188364773649517,0.4256307857024721,0.2363822512865371,0.0,0.0086316013965156,6.257541731269304e-05,0.3250245820490595,0.3562360137487211,9.134120781371808e-05,1.0,0.5845240895729156,0.3591805169346271,0.3319348261766807,0.9599618624288174,0.0,0.5096587105000452,0.017090210305131,0.053162224019951,0.7232703615189316,0.0,0.0112581581557316,,,0.0,0.0177939106039625,0.5348318923486418,0.3531898708601989,N#C/C=C\C#N,0,3.29,40.041139693741826
1128,0.5818529022221328,0.7572220472583965,0.0615174488806191,0.3236590992168383,0.4248485653598969,0.036223780973517,0.0109403879007602,0.0159878580114019,0.3468508420700094,0.4886395735859225,9.134120781371808e-05,1.0,0.7676146707031023,0.3571933808023327,0.2686787912460585,0.9498955718963752,0.0380948515610234,0.5245900534393185,0.0558143711499433,0.0265388823119662,0.9953575648670964,0.0133433494875158,0.0533613178445371,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.034979642083904,0.4852275402264098,0.2938070055284115,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N,3,1.354349324,10001.00000053592
1129,0.4422524677690824,0.7264458953655352,0.0147667214315406,0.2826551566586586,0.2934762985034055,0.0244962839219488,0.0070086696514449,0.0112589689847476,0.3473068494550249,0.3958160068015494,0.0394734512273189,1.0,0.5048191033865701,0.3609164702407051,0.1143505040082547,0.967838558275043,0.0059250464290919,0.58046315976016,0.013397747885275,0.0,0.855655133155993,0.0,0.0111636242770213,0.0277427029091172,0.0145070877644708,0.0,0.0348385323181022,0.487953070363618,0.0,CCCC(C)C(=O)O,2,1.755426436,2039.9999996717527
1130,0.5755039241534987,0.7416480491425033,0.0133098438211365,0.2892326666857516,0.4593265083016218,0.011719501361781,0.0114625723613901,0.0258725069857828,0.3527086079032837,0.3361442473257314,0.0572127676455688,1.0,0.5279928789895578,0.3569085838907712,0.1689359685921648,0.9483919402919816,0.0,0.5067241693610659,0.0120759325443149,0.0861669425935053,0.8533600892093142,0.0316833382558209,0.0201111786105173,0.2164680672015153,0.0654095241471157,0.0360539102021158,0.0347526003625299,0.4882402754430184,0.1338292757881929,CCOC(C1=NCCCN1)c1ccc2c(c1)CCC2,2,2.537,750.2978131207079
1131,0.4424332770501125,0.9378575704796686,0.0213741364635087,0.0212432123943903,0.3954565579205839,0.0571583857507147,0.142906561583989,0.0276584207548563,0.3489881448586667,0.4686194053869815,0.0103079165089854,0.8748534680336453,0.7074202259142977,0.35910652198589,0.1884132485529421,0.8269886097995979,0.01259383917302,0.4096365854905887,0.0344426285447459,0.1138594016543095,0.8565775684810997,0.0,0.04369757766544,0.0182557251738753,0.0145070877644708,0.0,0.1748346607896642,0.4879108304588435,0.0,COC(=O)C(C)=COP(=S)(OC)OC,2,2.549374045,678.0000000372976
1132,0.5741571182581751,0.9356548507159403,0.0257606049209208,0.2642599744848752,0.4748431142480088,0.0588828911346929,0.0107100462629418,0.0301213559821489,0.3472380446321453,0.4720459619459281,0.0582294114244296,1.0,0.6035552356167951,0.3574375165711345,0.1903470265497261,0.9508634328353472,0.0176556469590065,0.4196181927605458,0.023372425064205,0.1173005910764251,0.8567801237007898,0.0526557203096065,0.0387073903749693,0.0955842703451974,0.056942298091203,0.0165339350212854,0.0348518713473948,0.4879041843308435,0.0611605020281396,CCC1(CC)Oc2cccc(OC(=O)N(C)C(C)=O)c2O1,1,2.893308928,374.9999999798459
1133,0.5745153779824712,0.9424561408444484,0.0433777390684692,0.0311792474212684,0.4669382067296782,0.0416530451411508,0.1359586142102403,0.0407347879677795,0.3454411889606041,0.4339374938765125,0.0236369000954797,1.0,0.8829723514349214,0.3574434496745356,0.2751767741423407,0.8462985985111343,0.0308771951977497,0.5391246408450677,0.0453763402237746,0.0308318529378149,0.8553333397930963,0.0309080689853293,0.0684372520402743,0.0921160064967461,0.0628104440521866,0.0131380684921482,0.2040105871957999,0.4878883156105933,0.1829726013361277,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,2,1.954536765,3999.9999988904497
1134,0.5959614845919468,0.9368205597660154,0.0246679467131178,0.2666187883837219,0.4875067253537029,0.0343675026457437,0.0660692901979792,0.0283453467400782,0.3545260411688213,0.4051374468149377,0.0182880823436485,1.0,0.7510073459199231,0.3567606502064728,0.2903344842183241,0.9474520200558282,0.0057442031551818,0.3790747618856874,0.0223810635584849,0.0455362232165648,0.8558061020149983,0.068756126575992,0.0528576023255101,0.1453371502422882,0.071686106072974,0.0301854052410011,0.2040105801257986,0.4879883666352934,0.176093017652021,Clc1cc(Cl)c2oc(C3(Cn4cncn4)OCCO3)cc2c1,2,2.5316909030000003,1000.0000004398187
1135,0.5817463069752817,0.7560784890983843,0.0456936994002256,0.1188638535129923,0.4593402345373626,0.012180793724421,0.1356454727006952,0.0348474362553809,0.3473580408733442,0.5086823265410311,0.0149238217314951,1.0,0.7850479074458382,0.3599520105293778,0.299354809905548,0.8493250721620812,0.0048868076169572,0.4248249350093793,0.0505450692336703,0.0308318529378149,0.9952014078367492,0.0580990038009823,0.0659543701197684,0.0601346819550438,0.0654095241471157,0.0269155964097356,0.1745016994806416,0.4852880347108457,0.4724032575603185,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,1,2.788724774,451.00000022263754
1136,0.5762000211590952,0.7608815742951466,0.0083374571943229,0.2981262602904199,0.4949220084981324,0.0,0.0660274962205994,0.0279028555876945,0.3548175158297983,0.3561939893889192,0.0383550131047673,1.0,0.5566600735976598,0.3572691072486267,0.2236233218952407,0.9500405908365892,0.0,0.4684704089059774,0.0075645193153858,0.0506045201291112,0.720433158182506,0.060364154857121,0.0277511447404095,0.2475092229650626,0.0454874728812801,0.0432775739725404,0.2040017872161547,0.5351675913741821,0.1792146148243777,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,2,2.222973784,1950.0000010528033
1137,0.4399822741852888,0.9377481881259104,0.011662938696332,0.262856399376819,0.4667392217011937,0.0243535917590549,0.0660679001542433,0.0185822838497767,0.3526177070057402,0.3402278057394976,0.0185727532186544,1.0,0.5857938063517542,0.3569767992321657,0.2421927555978868,0.9486076342763065,0.0055595223406923,0.4975361574342674,0.0105817065067078,0.072849105030569,0.8532403848332244,0.0219780219780219,0.0241109219636521,0.1820275519111028,0.0222338363809502,0.012091962873991,0.2040105780326225,0.4882128804000228,0.0,CCOCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,3,1.6179894890000002,7500.000002849806
1138,0.5749435029463619,0.9381523511198184,0.0264177834082226,0.2413688345231568,0.4957715772222707,0.0363584774466237,0.0096044543897194,0.0230043055272306,0.3472707692589296,0.3982020257119791,0.0963203294788042,1.0,0.5326599426024329,0.3589706656725695,0.1633990753234384,0.9585365122411568,0.0059250464290919,0.5294591161959304,0.0239686787234424,0.0767660372378936,0.8558314863878447,0.0870451651340681,0.024023553978821,0.2445595799559034,0.094244677014991,0.0761288975697653,0.034843150890729,0.487912347554386,0.0553160844228114,CC12CCC(=O)N=C1CCC1C2CCC2(C)C(C(=O)O)CCC12,2,2.062156011,2750.999997191949
1139,0.4413918910749808,0.5258163820538734,0.0067578534808685,0.3186229467705056,0.3315946112636264,0.0118621935246749,0.0091446193372678,0.0064171610508044,0.3417748182310554,0.3386985359015838,0.038731355634728,1.0,0.4579877125762187,0.3589727914165522,0.1424154694817049,0.95846394638925,0.0,0.5395809705367118,0.0061313553995079,0.0,0.8546101260411358,0.0,0.0056693997599707,,,0.0,0.0348049505146918,0.488021262237817,0.0,CC/C=C\CC/C=C/C=O,2,1.4415694630000002,4999.999995813014
1140,0.5747353625679217,0.7446927690013364,0.0154041053860923,0.1126310874792164,0.4402370821481888,0.0,0.1358737484127178,0.0051008047451051,0.3544953511334037,0.3575737863900439,0.0103079165089854,1.0,0.5718786155655258,0.3571734117064429,0.2645198305284214,0.8449838212138187,0.0,0.5498760237192964,0.0241195380830085,0.0492196822288101,0.716739683394312,0.0517235936324616,0.0196892749546704,0.1918946582721099,0.0723437469599321,0.0359400407154708,0.1745125513972488,0.5354173614334854,0.1414332604865565,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1,3,1.580367672,6316.000002788806
1141,0.4416352970485555,0.9380356174178832,0.0295334428630812,0.2565664129705083,0.5366811732846213,0.0489925678438977,0.0112105755570907,0.0220791913203917,0.3489008946478527,0.4028413054775442,0.1197218624515112,1.0,0.4831767529220871,0.3572902059348252,0.1550660883450135,0.9500816073946872,0.0053748415262029,0.5302215135798006,0.02679549577055,0.0524705134128119,0.8558222521274798,0.016069006165049,0.0237267863429134,0.2577782066425942,0.1830893405545177,0.0034008645583099,0.0348196751290721,0.4879715073821934,0.0,CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O,1,3.618,99.91130520574615
1142,0.4422996139691655,0.7265230022124848,0.0184207921772006,0.2753900978527105,0.394961642216724,0.0362157852837298,0.007239676884183,0.0241081754330358,0.3490322138646268,0.4269657467766924,0.0776459182479123,1.0,0.4892809673353485,0.3607714825437118,0.111086991031034,0.9672665289246076,0.0119837555257806,0.4132589760133603,0.0167130619062157,0.0,0.8565200152981132,0.0,0.0179108247203784,0.0635418440806255,0.0190096627068851,0.0,0.0348412182216682,0.48794058796897,0.0,CCCCC(CC)COC(=O)[C@H](C)O,2,2.004953006,2000.0000009646515
1143,0.5735987737226662,0.7459991515073193,0.0231833567568637,0.2834519395578029,0.5040253130027547,0.0362157852837298,0.0112475011876941,0.0371520825028791,0.3491396718961759,0.3628374245446504,0.0477382879369879,1.0,0.5324216311176804,0.3572033712751311,0.1789843630752135,0.9497813141226432,0.0060587090966886,0.3842226162706103,0.0210341049909304,0.0567212543406513,0.8556579081782573,0.0157544502136308,0.0250509512586239,0.2430232415523883,0.0484772516451202,0.0130272794573251,0.0348085394989496,0.4880053349612164,0.0490204337921435,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,2,2.688230349,699.999999920512
1144,0.5815820899371491,0.937868247128556,0.0291494289277301,0.020891899982881,0.5406163335165161,0.0345652543005936,0.142908664900931,0.0116554732479684,0.3473146515989833,0.4345012113889669,0.1526996603239685,0.8830164932073066,0.6061080572115862,0.3572407699209726,0.1551965065254614,0.8270247209379692,0.0114799567110164,0.4389489706437149,0.0414970995492178,0.1060482329086632,0.995201700842051,0.0280821380245921,0.0521004851354414,0.0974547943184366,0.0239506741958061,0.0138395559296488,0.1748346487412285,0.4852862088625851,0.0815671278607163,CCCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.27472668,249.9999997468334
1145,0.574825722595514,0.9364797119663216,0.0256062075654704,0.2373832518615659,0.480252918792165,0.0237243870493498,0.0666639191274683,0.0695262069225367,0.3415594697043487,0.3942328000685895,0.0294800475855735,1.0,0.801937556132309,0.3636996813024143,0.2653041577373865,0.9813937810806292,0.0197689531458085,0.55798568177401,0.0232323413731793,0.1145268778211588,0.8547765627236392,0.0084593446035109,0.0729250960916283,0.05491111317583,0.0029014175528941,0.0108827665865919,0.2040545592374571,0.4879709912619483,0.237995939178354,O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl,3,1.649450695,9750.000001647712
1146,0.4422692395636216,0.7265045426175925,0.0104119242265286,0.2899755203290289,0.3332721828183384,0.0235816948864559,0.0066221364237369,0.0127756549743119,0.3490430070839259,0.3920405108759568,0.0496900265284907,1.0,0.4827784193909291,0.3612510617177177,0.1098317937321032,0.9694016575694784,0.0,0.4104623944975741,0.0094466694204486,0.0,0.8565191946293556,0.0,0.0122195679458803,0.0230484430189493,0.0145070877644708,0.0,0.0348392592018261,0.4879543944539496,0.0,CCCCOC(=O)C(C)C,3,1.283946159,7500.000007906403
1147,0.4423377769162626,0.7695802144754704,0.0171697777073972,0.2778291897859812,0.5335734306705613,0.0354438884111308,0.012346442407505,0.0119430526340635,0.3488980344247482,0.4047431760866227,0.0890721365479959,1.0,0.4815085010501473,0.3564512504366786,0.193070286719016,0.9461423339574464,0.0,0.4457088071559103,0.0155780248199565,0.048677497658882,0.8566736327227111,0.0682184482258368,0.0187387684579431,0.334832455382991,0.2865746282425501,0.0273888809140397,0.034844015259761,0.4879130966115184,0.0,CCCCC(CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21,0,4.387526633999999,16.00000000916029
1148,0.4426945490936553,0.7094941398112141,0.0281319899443773,0.2878936759441949,0.4670237366492857,0.0706023924964739,0.0083527282311245,0.0506787575948236,0.3415545417496994,0.4162912786011851,0.0577618640181086,1.0,0.5453926297511543,0.3596636786383074,0.1524673386776727,0.9617325321194208,0.0118500928581839,0.4168852248368442,0.0255239668827786,0.053162224019951,0.8569125552571277,0.0,0.0375943725441766,0.086638027816729,0.0297126299247521,0.0,0.0348649540669463,0.4878635218139706,0.0,C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,3,1.64512017,6799.999992735649
1149,0.5958569381466761,0.9378581874494496,0.021120766444308,0.015723678789015,0.4229699580189138,0.0223844605761725,0.2091795255735438,0.0243238970784138,0.3490367868676128,0.4163398535079549,0.0087630526522408,0.892667099309548,0.9080473784338368,0.3592224146747651,0.2768794150329389,0.8235012090693105,0.0056513233957859,0.495688152453043,0.043300228084984,0.0887461566428685,0.8557072297640623,0.0161929921688284,0.0577262957322351,0.0456037057445697,0.0048356959214902,0.0036275888621972,0.5908965428721993,0.4879999743178641,0.1643673422211387,COP(=S)(OC)SCn1nc(Br)ccc1=O,0,4.964014357,3.749999997249195
1150,0.5752966822955934,0.7558673973304736,0.0354045012767473,0.3243444427253751,0.5426092111772846,0.0473060819358058,0.0113643944533964,0.0362717274827023,0.3488670374430825,0.3804440568031412,0.0197823962175663,1.0,0.6006784104552769,0.3570231158519245,0.2188079588232627,0.9489284220029688,0.0,0.3779875213606053,0.0321222679190387,0.0800801536032634,0.8560335087789483,0.047392695727953,0.0444571353267554,0.2824894321201519,0.1052853251590849,0.0299949874190335,0.0348286484233831,0.4879708655547958,0.1242947874482947,COc1ccccc1NC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C,2,2.432380596,1550.0000017027016
1151,0.5882357953601434,0.7534617878921515,0.0160810784061442,0.2813638195592389,0.516343312989778,0.0237243870493498,0.0112658609431437,0.0120055346543455,0.348924938129921,0.4033325321722276,0.0095658209163945,1.0,0.558387410055233,0.3572422889949882,0.2544834276169103,0.9500251011854388,0.0058740282821991,0.5283988816096095,0.0145902552037499,0.0,0.8558385696696194,0.0613404182717198,0.0271288317154172,0.3138637081144184,0.0874066037793479,0.0368001185014121,0.0348149861014252,0.4879708987326786,0.1095733600232239,O=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,1,3.06177477,296.99999994095555
1152,0.591144172708918,0.7456303978177096,0.0129337476988855,0.3144273562163664,0.3618698818159496,0.0,0.0109492321675851,0.006678571760182,0.3418458795746091,0.3140420109989401,0.0095658209163945,1.0,0.6298631160117154,0.3572321043695743,0.229873695071873,0.9500092155008656,0.0,0.5715623517248352,0.0117347030405344,0.0286317194552897,0.8586005883685485,0.0365399632033115,0.0193526436198641,0.086088332830788,0.0145070877644708,0.0255369559804691,0.0349000421023285,0.4858770118848399,0.2322571848231654,O=NN1CCc2ccccc21,1,2.665595647,320.0000000272014
1153,0.6024019299245305,0.7357897938790213,0.0280646885330271,0.2900095606093331,0.422523916855097,0.0237243870493498,0.0106824351892602,0.0251122435219955,0.3472967415965269,0.4139234302722132,0.0192231771562905,1.0,0.6445499730909815,0.3574517697052802,0.2064110246844985,0.9510937620646954,0.0118604256569319,0.5243210402855842,0.0254629047610495,0.0308318529378149,0.8558213049822883,0.0063445084526332,0.0310217358639533,0.0644184702890368,0.0406773778846502,0.0069812980203296,0.0348148824537637,0.4879712936922118,0.2305282436997573,CNC(=O)C(N=Nc1ccccc1)C(C)=O,2,1.7968596730000002,3499.999996884957
1154,0.5749417501567018,0.9365946283457436,0.027668797878026,0.257263571000634,0.4631029142663443,0.0371303743192227,0.0084566443577875,0.0289990200185909,0.3472706695232626,0.4291844099944213,0.0970624250713951,1.0,0.5207787235346114,0.3597215477326917,0.1261182819822111,0.962200561592424,0.0059250464290919,0.5600419679915878,0.0251037158097016,0.0236892679203112,0.8556546639745047,0.0144937570657892,0.0236026762289006,0.1225956962257296,0.0156528887011229,0.0157079205457417,0.0348401608050219,0.4879406854416073,0.0613956749233221,CC(C)CCCC1CCC(C)(/C(O)=N/CC(=O)O)CC1,3,1.452374808,10000.999990028962
1155,0.9965236895265364,0.9361525706352049,0.0158118727607434,0.2754042928699591,0.4933810142717338,0.0443065588501541,0.0109852494391783,0.021666548599402,0.3524256275319678,0.4651892224477124,0.0288960608564836,1.0,0.6944465367469342,0.3572495249491226,0.2450923925751291,0.950103407369802,0.0116527067245972,0.3999954043902757,0.0143460067168333,0.0271096853185327,0.9966179551045032,0.0511720060777569,0.0450223745273145,0.1781429036572831,0.0596824975372054,0.0212463502905193,0.060876339097918,0.4131883636071538,0.1754953561611217,CCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.506913429,999.9999997725597
1156,0.5815843677098169,0.761106533468947,0.0427957798056176,0.2668341614445959,0.5550620334569085,0.0593441834973329,0.0115113700864707,0.0367478827761282,0.3472107690410604,0.4320466508355887,0.0292568759261472,1.0,0.6072860116634958,0.3570792251252004,0.2317985345537032,0.9492274831411768,0.0284849570395395,0.4061883451627404,0.0388283256407032,0.1288775635563681,0.9952023422957844,0.0296864255798489,0.0493406835597287,0.2884196803773809,0.2195846647258761,0.0170830471024723,0.0349654218957761,0.4852839719154317,0.0762942459152046,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.179274342,2967.9999995441544
1157,0.5747261560543897,0.9361556054728636,0.0103050337496783,0.2657428698180686,0.5570065568021163,0.0109284999221816,0.0122988067857561,0.0051008047451051,0.3534005582608532,0.3930475633504083,0.038731355634728,1.0,0.470550903883626,0.3565371024863791,0.2402032006508453,0.9465769959982538,0.0,0.3974782824477285,0.0093496884035846,0.024338748829441,0.8557408444708735,0.0611772370191678,0.0138917698900207,0.4030489853681959,0.1013712875746345,0.0325285963306439,0.0348073523878941,0.4880124319435721,0.0396271507662755,CC(C)(C)c1ccc2oc(-c3ccc(C=Cc4ccc(-c5ccccc5)cc4)cc3)nc2c1,3,1.7579656030000002,7500.000006373258
1158,0.4413987648843198,0.7069455370200161,0.0067578534808685,0.292181711329804,0.204328640270571,0.0118621935246749,0.0660242900283156,0.011852778736926,0.3472448454013672,0.3149669070594992,0.0103079165089854,1.0,0.6568006090729647,0.3623296886711916,0.1942849234066195,0.9741147069488768,0.0,0.5232847936759726,0.0061313553995079,0.0,0.8556363540759044,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.204001779365089,0.4880212358471985,0.0,CC(=O)CCl,1,2.911263232,113.50000006220179
1159,0.4423619387617052,0.9377463599285304,0.0251786456580692,0.2666457105275802,0.4278728524991601,0.0480779788084048,0.0110473461166229,0.0171051647851753,0.3472862242922219,0.4708611418846599,0.0185727532186544,1.0,0.5691256524531575,0.3571947764268655,0.2524683888220676,0.949779560118746,0.0114845687697843,0.4077054296746325,0.0228444173057236,0.0509198608394165,0.8558926559885144,0.0456139484622315,0.0239310829456988,0.0989698625301124,0.0380193254137702,0.0224247481970358,0.0348462278280782,0.4879090348718339,0.0,CC1(c2ccccc2)OC(C(=O)O)=CC1=O,2,1.861749414,3000.0000003099976
1160,0.442269821525026,0.7121546486931011,0.0104119242265286,0.2859512905777869,0.3983294870902614,0.0235816948864559,0.0109424462144996,0.0127756549743119,0.3491158621791348,0.3977643297262371,0.029998971518738,1.0,0.4960293228111505,0.3572493976827737,0.1710030954837681,0.9500567502716504,0.0,0.4109167825978823,0.0094466694204486,0.0,0.856517989541996,0.0063445084526332,0.0123682443666309,0.0947059111249922,0.0140064392381388,0.0069812980203296,0.0348392786802285,0.4879543396246828,0.0,CC(C)COC(=O)Cc1ccccc1,3,1.487934921,6251.000003839209
1161,0.5742299014737722,0.7684130966754408,0.0168966131554464,0.3116207985971208,0.458096787097902,0.0226480012839626,0.0118335601309428,0.0264517811884507,0.3490311635703407,0.4238822824949084,0.0301818480500531,1.0,0.5676280240989631,0.3564682428201793,0.1850715961166506,0.9459654290558396,0.0,0.3671523675422704,0.0153301844435265,0.0529704682847307,0.8559360835270935,0.0302657638364498,0.0256744199965824,0.109122194178415,0.146183315662714,0.0073112803618049,0.034819515027132,0.4879681538447946,0.0660919646501954,COc1ccc2c(=O)c(C)c(C)oc2c1CN(C)C,0,4.525079709,7.799999995510616
1162,0.4417361782700668,0.7162344741689081,0.0156139274332429,0.3335074415258157,0.3404500449522243,0.0345101948086376,0.0091296969533773,0.0136043490245445,0.3418386173184773,0.3989118499465029,0.0098403691026644,1.0,0.5769962434650833,0.3589763882046444,0.2063790777045797,0.9584733583843342,0.0,0.3774836108239855,0.0141664122411594,0.0311036371654511,0.8557853024245163,0.0176865462444915,0.0186363873470493,0.0659836393778577,0.0072535438822354,0.0095111279882747,0.0348208959232112,0.4879632276673106,0.0,COCc1ccc(C=O)o1,2,1.707065325,2750.9999981932347
1163,0.9965228842319608,0.9361508087448116,0.0113541439854312,0.2758490909608778,0.404089224455716,0.032587057488373,0.0660272288967966,0.0101390340728975,0.3532138127829599,0.5008074484691039,0.009205005846731,1.0,0.7859416198997943,0.3573619378656492,0.3319431656833434,0.9506653309362124,0.0119117249191058,0.569776501428208,0.0103015391246565,0.0219728006738215,0.9966162712827564,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.2040017842403029,0.4131886685236399,0.1832604949270201,FC(F)(F)c1nc2ccc(Cl)cc2[nH]1,0,4.509974807,6.817000004055432
1164,0.44264766619338,0.7305833225865481,0.0244779191987173,0.3215126894292113,0.4870388885691111,0.0588828911346929,0.0111466890143624,0.0388463308126635,0.3488886115614435,0.4230703058627675,9.134120781371808e-05,1.0,0.5506187618018312,0.3572669345712157,0.2226640132104948,0.9501164613705072,0.0,0.4169029204767119,0.0222086528618379,0.0,0.8568689586132914,0.0103605389184842,0.0316988675035795,0.1551584830974286,0.020159000138668,0.0139625960406593,0.0348612410233725,0.4878635273346918,0.0,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,2,1.934864735,3652.0000010699446
1165,0.1367592717741177,0.7484389833999697,0.0,0.309206268739967,0.3398277492306729,0.0,0.0103578225893198,6.257541731269304e-05,0.3525459505878943,0.2483481084356881,0.0584224106444807,1.0,0.374577300826533,0.3580642141111779,0.1312192054314444,0.9540460251512078,0.0,0.5856874179884005,0.0,0.0,0.5980359261502464,0.0125062767852494,0.0,0.0812565659805728,0.0145070877644708,0.0328416533618636,0.0025617695164803,0.7871226586736026,0.0,CC=CCC1=C(C)CCC1,3,1.2592369959999998,7500.000001437764
1166,0.5761641658649757,0.7655512536725751,0.0217185613333597,0.2287435355641528,0.3880688924490996,0.0,0.2091795062730232,0.0097176174564247,0.3488746509710683,0.4549328897464212,0.039656327758634,1.0,0.7141804987899225,0.3596188811443422,0.2117429210651639,0.9607591346347538,0.0,0.4988534646514807,0.0197051058709433,0.0513411378087719,0.8559015911344704,0.0182534351379825,0.0311697843454949,,0.071686106072974,0.0030418257338603,0.5908965423159755,0.4879707606337816,0.1981198936642032,Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br,2,1.861379768,3399.999996920889
1167,0.5756231991725709,0.7399943700961695,0.0061758942180169,0.1195400073668855,0.4640695552774818,0.0,0.1355939728786144,0.017946570609046,0.3544880251344781,0.3247222807644027,0.0277482026646801,1.0,0.6030909572728901,0.3569981887698515,0.2366142583173695,0.8506988912032526,0.0,0.5193465771710012,0.0146908281101273,0.0742212046298538,0.7153720532047494,0.0286992689540778,0.0263308976503465,0.1481328814791936,0.0322225084014376,0.0112819549522427,0.2040017882956154,0.5352879395981645,0.1296641835369258,Cc1ccc(N=CN(C)Sc2ccc(Cl)cc2)c(C)c1,1,2.9789305230000003,319.9999996557435
1168,0.5760211002114308,0.9391374483944214,0.033112294384291,0.264330314829467,0.5013194281411618,0.0487071835181099,0.0115907814231067,0.0368103445648295,0.3524453586424655,0.4195505179095445,0.0184810815636996,1.0,0.6156990018455409,0.3568541246134102,0.226284880886238,0.9481175099379808,0.011474890346377,0.3745920930254196,0.0300425638907347,0.0,0.8537559159279633,0.0606954541664106,0.0377805476460903,0.2104168535152949,0.087122096456591,0.0215902594197152,0.034777875476156,0.4881715948436763,0.1052239488179715,COc1ccc(C2(c3ccc(OC)c(C)c3)N=C(O)N=C2O)cc1,3,1.638625015,7500.000002728535
1169,0.4425996706889983,0.7087165547266923,0.0208238484530572,0.3062821286895978,0.4394730439609204,0.0471633897729119,0.0085978351947912,0.0254887345313112,0.3488618910450928,0.43342317903876,0.0773713700616424,1.0,0.511553798562162,0.3593532968469017,0.1359822208111755,0.9601410774575372,0.0118500928581839,0.4131507509603244,0.0188933388408972,0.053162224019951,0.856834183766899,0.0,0.0248188614127296,0.0710169529647012,0.0048356959214902,0.0,0.0348577520369105,0.4878635227125444,0.0,CCCCCOC(=O)/C=C\C(=O)OCCCCC,2,1.818,3897.8019486668722
1170,0.5732475847449374,0.7520851354130548,0.0250677962746689,0.2944960563618637,0.3731382734578425,0.0244962839219488,0.0660689157254067,0.0112589689847476,0.3473216105936165,0.4245335479915357,9.134120781371808e-05,1.0,0.7845400582242179,0.3572369626435867,0.3233968265455241,0.949749130845752,0.0059250464290919,0.587168214768424,0.0227438443993462,0.0,0.855658775307588,0.0174717961865183,0.0287801605153356,0.0785322141342744,0.0737783374074686,0.0045344860777466,0.204010572212947,0.4879529412731745,0.0910743670692157,Nc1c(Cl)cc(C(=O)O)cc1Cl,2,1.6494723180000002,4618.000001005048
1171,0.4399114092908245,0.5133468683515549,0.00365407074566,0.2234510524807707,0.4170727051215954,0.011719501361781,1.0,0.0416547685443104,0.3524254231372969,,0.1104685717290818,1.0,0.4585177688772646,0.3609926043512565,0.1343003016112389,0.0,0.0,,0.0033153140209407,0.0,0.8532392364875484,0.0,0.0121954253800686,,,0.0,0.0955614262652949,0.4882404024199375,0.0,CCCCCCCCCCCCOCC[Na],2,2.073658642,1994.9999992205903
1172,0.5743224250154964,0.940221636590708,0.0313980878481363,0.2569986495393911,0.6236823750103302,0.0597974801701858,0.0117480956890611,0.076186196966189,0.3489077196427678,0.4434117151362347,0.2958229102642118,1.0,0.492291274645313,0.3567156350437109,0.1302894136291809,0.9474097067957078,0.0172249343843868,0.413135110531591,0.0284872757313984,0.2092839495024037,0.8568892720491159,0.0550318288301165,0.04509394895374,0.2553548590099191,0.1075771584550998,0.0185840773279243,0.0348609533771416,0.4878636580914638,0.0529184904398252,CCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1,2,2.661951546,1491.9999987668843
1173,0.581942368530185,0.7475380966518688,0.0412122171856133,0.347752613629076,0.4478158621746891,0.0243615874488421,0.0106960092024731,0.0196714204319975,0.3468505789962278,0.4948011715530894,0.0103079165089854,1.0,0.7342844328714041,0.3574259855203657,0.2708420998003504,0.9510148380934929,0.0097736152339144,0.4245126340696918,0.0373915698353118,0.1082483663911884,0.9953576088378322,0.0377221716196903,0.0501978791606108,0.1118498649080911,0.0271744562574519,0.0186123178735889,0.0349775618812664,0.4852275282605944,0.2874581059943222,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,2,1.712382416,4812.999999098101
1174,0.5761601499547224,0.7521839728288235,0.0300520596211326,0.1139950136863466,0.4474278699042834,0.0239335793340906,0.1358733066023061,0.0219799443646855,0.3526128942192489,0.4601485998574171,0.039656327758634,1.0,0.6570995723268998,0.3594510086984837,0.1936849183041737,0.8450806662608356,0.0,0.5329652740589306,0.0374095292828792,0.1143923922547072,0.7191458740721268,0.0400691696122403,0.0389306397850415,0.1060717612308238,0.0482413063969174,0.0495866957042519,0.1745125505232192,0.4883120383559923,0.2769293905958647,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,2,1.854464822,3710.0000011239667
1175,0.6024062066142697,0.941207140238852,0.0559433084582038,0.0315774154168815,0.5251741379995116,0.0579568968897981,0.1359128047123722,0.0299687355070385,0.3465361825391984,0.4391426649160159,0.0073150520623366,1.0,0.7283919121407881,0.3572300717456253,0.2804632075863918,0.8463987144672914,0.0158740208224964,0.5326488279874437,0.0537669941272606,0.0271096853185327,0.8557389991991596,0.028852626782999,0.0633295199575479,0.2068690312258954,0.0673491628141663,0.0166896451457722,0.1745499622293854,0.4878744256188897,0.1817592823503805,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,3,1.600275902,10001.000010933736
1176,0.5753309863610803,0.7288300505154633,0.007668401987371,0.115422093506196,0.4471041000114912,0.0,0.1358733607527316,0.0375348152282417,0.3530550143870308,0.3225615180705459,0.0097486974477096,1.0,0.5685291446011804,0.3586789192190887,0.1894231470537129,0.8450712584441579,0.0,0.4911567046421739,0.0171009859736714,0.1130048436844018,0.7164871894799454,0.0103605389184842,0.0274450168758222,0.1002128326964506,0.0048356959214902,0.023545634504516,0.1745125492932231,0.5353463631835377,0.2178008582321899,CN(C)CCN(Cc1ccsc1)c1ccccn1,2,2.6971363110000004,525.0000002663942
1177,0.581582600701058,0.7296367278535728,0.0362477483718996,0.1140436609781091,0.4553057660552612,0.047481989972658,0.135873298036964,0.0163000732651102,0.3472974852238811,0.5465364678636918,0.0098403691026644,1.0,0.7608710279998778,0.3574390957410323,0.2958052961287343,0.8450832457026608,0.0109965348605386,0.4495993232910615,0.0430308363714731,0.0801874499424652,0.9952015672581622,0.0157544502136308,0.0505496496635896,0.1187374740426414,0.0222338363809502,0.0200955726871731,0.1745125513276974,0.4852849923758265,0.1317158350216671,O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1,2,2.008072077,2750.9999993144465
1178,0.5734048647842924,0.7461553671522823,0.0206021496862566,0.3323107798674202,0.4031347802631689,0.0,0.0116874646764948,6.257541731269304e-05,0.3545013444739098,0.3241738984077698,9.134120781371808e-05,1.0,0.512167990599307,0.356677760147518,0.2224180643152386,0.9473069603724824,0.0,0.5965639818143103,0.0186921930281424,0.0741006156281792,0.597820537224781,0.0231113592555256,0.0117453950396143,0.173758072869165,0.0391923478606474,0.012091962873991,0.0174351572532807,0.5357253993328336,0.1579180372336008,Nc1ccc(-c2ccccc2N)cc1,1,2.77262825,311.0000002482518
1179,0.4403956745806014,0.9376377434324744,0.00730814149132,0.0192246492743167,0.3160124339756102,0.0223844605761725,0.1429882346473754,0.0134201716986649,0.3505079005601644,0.4016772449083084,0.0205244918101572,0.8908202159949177,0.7689330679418689,0.3637467138020709,0.1891168367581387,0.8269048809270326,0.0058010315657621,0.5363004778551113,0.0216806451033566,0.0,0.8535560320523496,0.0,0.0310766263556889,,,0.0,0.2040209070212139,0.4882731695365342,0.0,CCOP(=S)(Cl)OCC,2,2.148473732,1340.0000003707505
1180,0.602401552068742,0.9378640885551848,0.020748629228607,0.0212424178166172,0.4812531120269446,0.0335766908642588,0.1429067375925744,0.014436951364793,0.3513629174917527,0.4686694950805968,9.134120781371808e-05,0.8756179154588181,0.7875539287656109,0.357438708177583,0.2685186048716386,0.8269885735644725,0.006668792743928,0.4477192911576451,0.0338751100016163,0.135832202328131,0.8541127592181126,0.0228668157037336,0.051627563820676,0.1444189948129345,0.0191754998287492,0.012091962873991,0.2040017911458769,0.4882524387281471,0.1164758109643823,COP(=S)(OC)Oc1ccc(N=Nc2ccc(Cl)cc2)cc1,2,2.376298287,1499.99999867109
1181,0.6057671976380157,0.7125759369892846,0.0147231734594904,0.3561630237975318,0.3860669731147855,0.011719501361781,0.0106880837536361,0.0265619704813459,0.3524375735170691,0.3485845431927974,9.134120781371808e-05,1.0,0.6118244193791298,0.357439032894429,0.1753117845128124,0.9509915810772884,0.0,0.3751258595288692,0.0133582371006267,0.0616637058756298,0.8535875625487381,0.0103605389184842,0.0260511507063103,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347571758241673,0.4882211761408221,0.2863018182379679,COc1ccc(/N=N/N(C)C)cc1,1,2.713,347.0513536444027
1182,0.5741375173546703,0.7531839735691812,0.0012826857222035,0.2659444369098646,0.4622119686197564,0.0,0.01161874436603,0.0121402070387771,0.3548476294889802,0.3071879802104857,0.0463453016281665,1.0,0.4476426248728621,0.3568870446319803,0.2070218344396587,0.9483058522171928,0.0,0.5420286084624893,0.001163772202367,0.0809527068308906,0.7120613365942284,0.0461159324110793,0.0072287428379529,0.2916952365009022,0.108417631455319,0.0268966566390853,0.0175114266611411,0.535562472009721,0.0716145585254178,CN1Cc2ccccc2C2CCc3ccccc3C21,2,2.394655503,1004.9999990079326
1183,0.578846786091664,0.941427343256862,0.1025911043369821,0.0320192726506629,0.6680490196887952,0.0876200200120847,0.1359587123146883,0.109694592883722,0.3449566427629496,0.460980684172555,0.0145387629168595,1.0,0.7098857381435743,0.3568426020068848,0.2438922245618623,0.8461013239669032,0.0298045866342459,0.4958041583643255,0.0991002316768735,0.2140506114186351,0.8554543227004755,0.0697756201169873,0.1457855966021509,0.0,0.1972724565194569,0.04917058673713,0.1745611130245312,0.487823683796211,0.2562043989044214,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O,3,2.245991115,5000.000001564102
1184,0.5815748145812865,0.7301463332564545,0.0170787228567469,0.2980687886434493,0.3397011527746409,0.012180793724421,0.0660271691776441,0.0050394769050991,0.3473598246578399,0.4260559762063711,9.134120781371808e-05,1.0,0.7736091125399716,0.3574490614624983,0.315292398489676,0.950930476705342,0.0048868076169572,0.5244411860983735,0.0154954113611465,0.075050565297754,0.9952007113373912,0.0115556796277628,0.023831879820753,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.204001782358019,0.4852884871369686,0.1256213921868464,O=[N+]([O-])c1cccc(Cl)c1,1,2.5619512,431.99999968298334
1185,0.4424470799949378,0.770687091011756,0.0303806488647835,0.3110506210581264,0.4671157961858075,0.0590064787305864,0.0119210099993479,0.0242923527589155,0.3472343839093575,0.4110363727422149,0.0394734512273189,1.0,0.5618391496014464,0.3564327595640433,0.2141023097071195,0.9460071129547168,0.0059250464290919,0.3706082648839792,0.0275641601264344,0.075991706257546,0.8560908383524342,0.0484687366836985,0.0302331471250156,0.1433059901572471,0.1617277100221202,0.0211952517820968,0.0348529179508742,0.4878988218080068,0.0,COc1ccc(C(=O)CCC(=O)O)c2c(C)c(C)oc12,2,2.102905529,2180.000000178448
1186,0.4421548903666428,0.9378580842332976,0.0140659949721886,0.0293723040370136,0.3533619471592325,0.0336788742236962,0.1357855434619383,0.0255931618840333,0.3516160989151147,0.4234825816442503,0.0205244918101572,0.8695824804122255,0.6629091336220873,0.3637467135429911,0.1480577744265418,0.8683021936736183,0.0075394442534882,0.5282857524220684,0.0162856270541118,0.0257235867297421,0.8545974955583587,0.0,0.0316572441779994,,,0.0,0.2040017834650768,0.4881262121462509,0.0,CCOP(=O)(CCCl)OCC,2,2.302335259,999.9999991198798
1187,0.4422520443910669,0.7069564899053741,0.0147667214315406,0.2706773473386604,0.238286411496581,0.0244962839219488,0.1355727880356461,0.0170744426346019,0.3473440797742155,0.3953496502983965,0.0095658209163945,1.0,0.6739850956327992,0.3626301411879467,0.182088128687462,0.850785048603535,0.0059250464290919,0.5805853582440571,0.0273342791975718,0.0251673370741379,0.8556534837755039,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.1744982609454066,0.4879531062843508,0.0,O=C(O)CCS,1,3.102918817,83.75000003321307
1188,0.9956563871399572,0.9571793321330512,0.0147983926839406,0.0312894122674132,0.454322126745627,0.0316888750666997,0.1359489188549583,0.0232382024025493,0.3456625190019309,0.4179491623404076,0.0122686354801299,1.0,0.9215655513104564,0.3574519492078356,0.3425515399517303,0.8461121179798278,0.0181402964889669,0.5348508106371657,0.0255239668827786,0.052269260646247,0.9951915553049452,0.0051802694592421,0.0602295685079267,0.0392661070671372,,0.0069812980203296,0.2040326286983509,0.4132596257774956,0.0719151171792976,CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)c1ccccc1,3,1.712775371,7499.999995429339
1189,0.5734029241596301,0.7087126699882946,0.0414259981393139,0.3221489195775018,0.3943848581578325,0.0471633897729119,0.0085813409659939,0.0387207272170499,0.3488618871827331,0.4335017479265449,9.134120781371808e-05,1.0,0.6583267817980005,0.3593533044344416,0.156657713764131,0.9601411810875788,0.0118500928581839,0.4148094910600891,0.0375855318690396,0.1104256629305305,0.8568337015322806,0.0,0.0359163874883718,0.0580784370537536,0.0048356959214902,0.0,0.0348577329831368,0.4878635227001681,0.15232122724906,NCCOC(=O)C=CC(=O)OCCN,2,1.613837526,4920.000004730238
1190,0.5769663354920984,0.7312669392464074,0.0094182386824758,0.3005252998736883,0.4818712261156168,0.0,0.0118824554445005,6.257541731269304e-05,0.3253620622292326,0.3394772704213513,0.0766292744690516,1.0,0.4371958740091484,0.3565716041141478,0.1855266924257749,0.9467632773622836,0.0,0.5130792923282164,0.0085451051525655,0.0,0.7230987038060318,0.0188198835219952,0.0057632335601949,0.2215937910460813,0.0274887336643547,0.012091962873991,0.0177824782289434,0.5348787061880917,0.049310077401138,CCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,2,2.122123497,2200.0000003342143
1191,0.5815931843808471,0.9374239778482004,0.0492012906035352,0.0302918233910153,0.4002970589036917,0.0234752073719448,0.1357580081563006,0.0050394769050991,0.3471855284101706,0.443267731741607,9.134120781371808e-05,0.8395122467706642,0.8005089169204729,0.3574276264876653,0.2211159270749577,0.8700041307951328,0.0124245731302425,0.5251954245824446,0.048163646486234,0.0265388823119662,0.9952010214750198,0.0094099417609976,0.0484559239415843,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1650822940138425,0.4852872224318083,0.3289587657920577,NP(N)(=O)Nc1ccccc1[N+](=O)[O-],2,1.895238529,2750.9999983500325
1192,0.9965250118414716,0.9361868499038536,0.033832815376393,0.2750156080722612,0.5764366789189083,0.032587057488373,0.0115365559842471,0.0051008047451051,0.3253545328031795,0.4699548617128519,0.0398547317502462,1.0,0.6202509190938337,0.3572090457941171,0.2553305123422495,0.9498997323722834,0.0116527067245972,0.5154092763528334,0.0306962877821878,0.0741006156281792,0.9966198779486304,0.0491227261197836,0.0572126943010503,0.3606031376940963,0.1865062104974727,0.0211797700448468,0.0608763955311301,0.4131880339608357,0.2052186428970679,Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(N=Nc3ccccc3C(F)(F)F)c(C)c2C#N)cc1,2,2.155360333,3499.9999998409576
1193,0.4413981439291383,0.7487628929908781,0.0067578534808685,0.2833248071811208,0.377286383173412,0.0118621935246749,0.0114965158567729,0.0059087712177403,0.3491368520029053,0.3342729601341238,0.029998971518738,1.0,0.470311365606498,0.3568881056535782,0.2016463608222874,0.9482735807927246,0.0,0.5277468103549013,0.0061313553995079,0.0502281502322774,0.8556434302800431,0.0498346981699555,0.0058789470955125,0.1320749146948969,0.0768312661215753,0.0337031001483099,0.0348050406282994,0.4880211914470277,0.0,Cc1ccc2c(c1)C(=O)C(C)C2,3,1.408756386,6250.999998685296
1194,0.5751445071585224,0.7434465970939783,0.0206061085928066,0.3387879775807086,0.3444451553734658,0.0109284999221816,0.0107168022227694,0.0051008047451051,0.3548218530329804,0.4016815212820985,9.134120781371808e-05,1.0,0.653662099173727,0.3573905273877653,0.2552057454956741,0.9507613925050428,0.0,0.4120830515596525,0.0186957849176559,0.0,0.855737731715898,0.0350128756908236,0.01928969711862,0.0676609755660857,0.0274166778706938,0.0146495638513971,0.034807353268939,0.488012434537001,0.2367964409375912,Nc1nc2ccccc2o1,2,2.349400576,600.0000004568816
1195,0.5915516709367792,0.7048550198740896,0.0258674953977711,0.3189823403066438,0.3333441813002484,0.0,0.0035960432077899,0.0376702099317708,0.3416132945766609,0.2722973392099058,9.134120781371808e-05,1.0,0.6862172710684361,0.363955566650705,0.1382363282800223,0.983177144429423,0.0,0.5589754675889154,0.0234694060810689,0.0616637058756298,0.8588049472852741,0.0,0.0370424784770484,,,0.0,0.0349106698151243,0.4858448032905835,0.4849910529652173,CN(CCN(C)N=O)N=O,1,3.067888807,124.99999990945045
1196,0.5747818941263858,0.7766152700458375,0.0334171301886419,0.2848174229383653,0.5922803515679975,0.0474487740986997,0.066341488173392,0.0287361555829932,0.3488900459042935,0.4273704709979356,0.0088237253238037,1.0,0.6977238914023609,0.3566260377593012,0.456875381759077,0.94718579403339,0.0290815225007395,0.5224584837670163,0.0303191393832725,0.0235634225427433,0.8561985179029572,0.1475776013965362,0.0853380962711413,0.2730389359345193,0.6798586675917838,0.0483799002203929,0.204063418478951,0.4879707668405806,0.068316688174455,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1,3,1.841339445,9999.999997406669
1197,0.5815798126702807,0.740092238613756,0.0353886656505473,0.3374483587988508,0.3572010455893621,0.0248148841216949,0.0107022201667622,0.0102015890562109,0.3473402041269312,0.4359617564346976,9.134120781371808e-05,1.0,0.7269286170951027,0.3574074634512695,0.2409315165069123,0.9508800488165764,0.0048868076169572,0.5244993936136265,0.0321079003609848,0.0530777646239325,0.9952008265304988,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593679279329,0.485287401335448,0.213897827352887,Nc1cc([N+](=O)[O-])ccc1O,2,1.807661848,2399.9999994041764
1198,0.5747151764184311,0.7662091080775909,0.0299768403966824,0.3165642503400822,0.4166929666944526,0.0479161820785105,0.0111030298336703,0.028782625328681,0.3526412419113567,0.444629761649583,0.0103079165089854,1.0,0.6435520886604383,0.3570713170392803,0.2160558148693118,0.9492636285172312,0.0,0.3952669399648224,0.0271977873960596,0.050673107861276,0.8558422200650012,0.0433411335447726,0.0317577974021211,0.0897865352389918,0.088255949006193,0.0130391428036831,0.0348337014137178,0.4879641814960261,0.0836842935664429,Cc1ncc2coc(OCCO)c2c1O,2,1.978141075,2200.000001750274
1199,0.5961298333405087,0.7636173237331786,0.0235634117856647,0.3181459501909897,0.5070874934753906,0.0244962839219488,0.0110819466398957,0.0206616962840889,0.349128849486447,0.405801271994233,0.039656327758634,1.0,0.5815738075844644,0.3572498459142344,0.2166572959551653,0.9499978548927644,0.0058633814946676,0.4312762197379349,0.0213789263842244,0.0800801536032634,0.8556575581346991,0.0514976657622134,0.0335772295926096,0.2327663634923125,0.0752348684251875,0.0297048208892991,0.0348064538195612,0.4880121926273087,0.163932779350871,CCCn1c(C)c/c(=N\C(=O)c2ccccc2O)n1-c1ccccc1,2,2.508,1041.2910177753677
1200,0.4423070207256443,0.9402358334935114,0.0104119242265286,0.239995338661654,0.4938355102113118,0.0235816948864559,0.0109671213235797,0.013284044807376,0.3490063621174946,0.3959376830768283,0.0978045206639859,1.0,0.4515793522485675,0.3574253174525349,0.144966829979291,0.9509201497750966,0.0,0.4059506841540707,0.0094466694204486,0.0,0.8565215818823346,0.0433160271801531,0.0119230267544592,0.2156416008826743,0.0692066715822917,0.0275809340492157,0.0348406600157819,0.4879503429735111,0.0,COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12,2,1.8013831269999998,4999.999998304506
1201,0.5735996676241684,0.9349722216283312,0.0151744888061917,0.2696070820489513,0.3804338412754929,0.0235816948864559,0.0091191810918027,0.0249908679939226,0.3470316356147151,0.4120244050534061,0.0491308074672149,1.0,0.5366673523882028,0.3588628834365595,0.1218455519783317,0.9578426443568114,0.0,0.4158152299041473,0.0137677125051633,0.0772441504729793,0.8565235606065187,0.0,0.0187042409089072,0.0177260087169334,0.0145070877644708,0.0,0.0348392804081164,0.4879542695559318,0.0932369649619746,C=C(C)C(=O)OCCNC(C)(C)C,2,2.121670033,1400.0000013829554
1202,0.4413916197914755,0.7042760176328832,0.0067578534808685,0.2848489305864695,0.2677615743295912,0.0118621935246749,0.007000579010079,0.0064171610508044,0.3418099960908245,0.3162917635456198,0.0394734512273189,1.0,0.4549299252087643,0.3609267311160547,0.1050752565993124,0.9679275607180026,0.0,0.5333017558514572,0.0061313553995079,0.0258894014028364,0.8546099139514355,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.034804942567393,0.4880212861424976,0.0,CCCC(C)C=O,2,1.495548674,3199.9999965517277
1203,0.5740890423595408,0.9376477050340858,0.0515291276549416,0.0296321295546702,0.5357931638897359,0.0709519407058129,0.1357932738013386,0.0588693608031811,0.3472190073411538,0.4292592161427966,0.0938093718260257,0.8178460564833447,0.6207410064492497,0.3572467406226312,0.1652323061669043,0.8681956076303857,0.0313836254362008,0.5122986411368244,0.0502756775201594,0.0286317194552897,0.8559075784937268,0.0311965141988987,0.0559057214756596,0.1998629914629381,0.0395265507417864,0.0268504205121292,0.165082193643748,0.4878933209797768,0.0816368248154065,NCCCCC(OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCCC1C(=O)O,3,1.768861973,7499.999996123226
1204,0.4394214992457219,0.5230539225492457,0.008008867950672,0.3184431930201991,0.2654883583347613,0.0126340903972739,0.0087225743241764,0.0119034857091006,0.3524256089843601,0.2634323175615861,0.0292568759261472,1.0,0.4549299252087643,0.3592615283363521,0.1050752565993124,0.959883227509536,0.0,0.6634280141496447,0.0072663924857671,0.0,0.7110143303819757,0.0,0.0056505834416551,,,0.0,0.0347352966749652,0.4883123055548891,0.0,CCCC=CCO,2,1.4566306080000002,3499.999995983699
1205,0.574802159964716,0.9389918323081418,0.0038480571666105,0.0249018049897065,0.3710603102637412,0.0,0.6409672261572104,0.0653062206258755,0.3524415397288256,0.3456312707769885,0.0192265045274793,1.0,0.5202608776702977,0.3637767299677114,0.1059643339040513,0.4910306628523743,0.0084951808050683,0.5134861220101656,0.0034913166071011,0.0,0.7125486662727292,0.0,0.0272451657278999,,,0.0,0.1399212541760075,0.5355983068402955,0.3108921726867846,CC[Si](N(C)C)(N(C)C)N(C)C,2,2.245,1077.2879919027582
1206,0.4422541489520886,0.7531678227572413,0.0147667214315406,0.1172678293479345,0.4684974377389922,0.0244962839219488,0.1356452662877477,0.0170744426346019,0.3473394513564037,0.4080493610928562,0.0275291355380874,1.0,0.5480501300693064,0.356627714462126,0.2423374430069404,0.8493719125604818,0.0059250464290919,0.579289597523351,0.0224852283543758,0.0229672035916127,0.8556545690252373,0.0544480382983655,0.0178004635213984,0.2667148380247788,0.1032161097310001,0.0334963092247097,0.1745016974801534,0.4879529109821854,0.0,CC(SCC(=O)O)c1ccc2c(c1)Cc1ccccc1-2,2,2.17400407,1904.999999426938
1207,0.5762406031154719,0.7520517219040751,0.1227181852372374,0.2586133431954973,0.5635263766867805,0.1348301256812303,0.0084539746067984,0.1086016693306943,0.3468393572201602,0.4676804635642891,0.081895360742149,1.0,0.7086692507365845,0.3594230963371469,0.1925578716564809,0.9607232377886082,0.0905872462757046,0.4322628058844511,0.1113413911388084,0.0271096853185327,0.8569161918254671,0.0514460123917583,0.1092755465029168,0.1056387496720722,0.3020244923943426,0.0224586854377808,0.0349079957998924,0.4878631329317074,0.173032893547845,NC(=O)OCC(O)C(O)C(N)C(=O)NC(C(=O)O)C1OC(n2cc(CO)c(=O)[nH]c2=O)C(O)C1O,3,1.705314739,10000.999996142438
1208,0.5758694706410294,0.9389191071579084,0.0182149290366,0.2643335509811215,0.4855986142951305,0.0126340903972739,0.0660679991015849,0.0153011462240094,0.3545012917225713,0.3581766554204947,0.0083561779174827,1.0,0.6471864277570033,0.3569157197264017,0.3009091991427891,0.9482985391792004,0.0055595223406923,0.5350701196265368,0.0165262836515148,0.1468424696435906,0.7153951112052052,0.0264642669281743,0.0311058009617496,0.2327626945929582,0.0513482606910341,0.0162807416861888,0.2040105795615505,0.4883120959012496,0.1142028010926473,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,2,2.122152942,2499.9999999085057
1209,0.5760685232466993,0.7117595070787892,0.0256062075654704,0.1174198991737206,0.3554031574933864,0.0238309007783555,0.1356887097847265,0.0287671796503276,0.3473645344707379,0.4857935377579466,9.134120781371808e-05,1.0,0.8019461778667772,0.3637744256208458,0.2344355441743497,0.8489163434102721,0.006048062309157,0.5456553896505569,0.0414073023113808,0.0755020112224139,0.8568365572743413,0.0063445084526332,0.0377179995378616,0.0258710025613917,0.0048356959214902,0.0577145853858713,0.1745106164932109,0.4876758871610221,0.2098686235410534,NC(=O)ON=C1CSCCS1,1,3.567896889,51.99999995832647
1210,0.5741538849290386,0.7356812320299508,0.0147983926839406,0.3144734686912044,0.3014242434805936,0.0237243870493498,0.0058566154506317,0.0240831662758099,0.3489039719427137,0.3595357767783049,0.0190403006249754,1.0,0.658362055985982,0.3619772360606221,0.1841216366378285,0.972849035107044,0.0,0.5199482018668424,0.0134264830013828,0.0870109227085382,0.8558411141329576,0.0253780338105329,0.0184024666925605,0.0365114503477506,0.0072535438822354,0.0221018641813412,0.0348149340400597,0.4879716182698971,0.1612340978803841,CN1C(=O)CCC1=O,3,1.275372789,5999.999997926632
1211,0.4399140793184302,0.7400662488850658,0.00365407074566,0.2270819757180033,0.4624834535118363,0.011719501361781,0.2091794500105265,0.0121294814454369,0.352432206052461,0.3329035109319264,0.0674293429467405,1.0,0.5735355755646836,0.3572437279213806,0.1926370263789853,0.9497618260113726,0.0,0.5008231085806087,0.0033153140209407,0.0233178474462912,0.853359233487795,0.0154168328399009,0.0241979365077503,0.1773727289325881,0.0507696226110355,0.0052359735152472,0.5908965432444515,0.4882403734221198,0.0,CCCCC(CC)COC(CBr)c1ccc(Cl)c(Cl)c1,1,3.184315447,250.00000015420662
1212,0.5753814297781268,0.7521296805940862,0.0169599556602466,0.1188466783328635,0.5217461074016468,0.0126340903972739,0.1356458367843829,0.0731601803280408,0.3526652319479456,0.3536168813640546,0.0240132426254404,1.0,0.6436352024828494,0.3574480517608556,0.2086127218582672,0.8492519412746621,0.0,0.5044071180471073,0.0244751351448429,0.2203165530684883,0.7168722219825447,0.0475342335601201,0.0477378748221037,0.2105379551480677,0.0628104440521866,0.0284354366031594,0.204001791098776,0.4883119648949265,0.2032801504780849,OCCN1CCN(CCCN2c3ccccc3Sc3cc(Cl)cnc32)CC1,2,2.789854265,657.0000003862687
1213,0.5741699184994047,0.9388576848193187,0.0115837605653318,0.2584819398663008,0.3740345873745396,0.0,0.0075490730294117,0.029446246902065,0.3538288404154227,0.2469719044415837,0.0851681925863959,1.0,0.4544039847809648,0.3604452630567483,0.0948263284200892,0.9659416113026283,0.0,0.5290329611256801,0.0105098687164382,0.074894490953243,0.7136820629831576,0.0219780219780219,0.0126531884991083,0.0258174941318504,,0.0070247956250888,0.0175132927871183,0.5355518341884157,0.1984773153011102,CN1C(C)(C)CC(N)CC1(C)C,2,2.315814813,822.999999526871
1214,0.442271758899299,0.7260550998419815,0.0104119242265286,0.2604445960225686,0.4031644292272408,0.0235816948864559,0.008326269314609,0.0122672651412479,0.3473642442542884,0.3916552535401446,0.0856362067713114,1.0,0.4758212299714663,0.3598099835301933,0.1341610678718666,0.9625708250144466,0.0,0.4115926221784304,0.0094466694204486,0.0302896683678868,0.8565463711758083,0.0230495558237507,0.0122425798507625,0.1477733510970381,0.0349164124699611,0.0329475138259644,0.0348393078454162,0.4879543317327256,0.0,CC(=O)OC1CCC2CCCCC2C1,3,1.496948676,6251.000001658441
1215,0.5742379428034516,0.7265072939228987,0.0080405392030721,0.3006274343955343,0.3933191833973607,0.0118621935246749,0.0084816833886034,0.0252360728332269,0.3417649828758705,0.3290097731733041,0.0664126991678798,1.0,0.4811875979655272,0.3595032406345768,0.1128944328485956,0.9610843042093878,0.0,0.4886323439644289,0.0072951276018749,0.0897532407609915,0.8556506522985994,0.0,0.0123190337729007,0.0274336764861999,,0.0,0.034805130662341,0.4880208291059325,0.0882816537882296,C=CCCCCCCCC(=O)N(C)C,2,2.554812819,550.0000002586562
1216,0.3452077165800689,0.7588906776725833,0.0,0.1125583365687369,0.3231408496352788,0.0,0.1358742896769079,6.257541731269304e-05,0.3542559809307478,0.3719307388200394,9.134120781371808e-05,1.0,0.5424957256426494,0.3593596559443491,0.6282443051035795,0.8450388004780768,0.0,0.6477214455998892,0.0101434959860634,0.0,0.6040477974172931,0.0414421556739368,0.0295987971123238,,0.0615483608011545,0.0755661303524993,0.2040282009581456,0.7889232702478444,0.0,Clc1sc(Cl)c(Cl)c1Cl,1,3.501104275,69.99999994121436
1217,0.5740526693372321,0.7272610167210375,0.0080405392030721,0.1184840322441981,0.4331360122907032,0.0118621935246749,0.1356451889753479,0.0235440542921725,0.3491347292572025,0.3619826781894293,0.0479622861404309,1.0,0.5525250948212526,0.357276384512987,0.1670949396568647,0.849384095061161,0.0,0.508945533827277,0.0163826080709757,0.0824307759847173,0.8556498008106848,0.0063445084526332,0.0197146873115136,0.088790338627637,0.0048356959214902,0.0069812980203296,0.1745016972268465,0.4880208310691517,0.079374534557297,CCCN(CCC)C(=O)SCc1ccccc1,2,2.140285248,1819.9999989918842
1218,0.1391996351921898,0.7107023486984454,0.0,0.3148492360490593,0.3198848875664945,0.0,0.0109447367827011,6.257541731269304e-05,0.3527105894430303,0.282034791587396,0.0292568759261472,1.0,0.3839263861580276,0.3572464031049816,0.1624618733913121,0.9500461065408232,0.0,0.600836838171037,0.0,0.0,0.5753052080479892,0.0063445084526332,0.0,0.0573864152797742,,0.0069812980203296,0.0027069292618255,0.7858134300578492,0.0,CCCc1ccccc1,3,1.298849463,6040.0000024419605
1219,0.4422701438141116,0.7093140533267404,0.0104119242265286,0.279780806105063,0.3558880310832987,0.0235816948864559,0.0082513890857622,0.0122672651412479,0.3417199637229113,0.4123196570759723,0.0564706720529779,1.0,0.5029106667852993,0.359665288304312,0.148342058893563,0.9617395468601828,0.0,0.415630151215319,0.0094466694204486,0.0265811120099755,0.8565483523085109,0.0063445084526332,0.0123708585076084,0.0664144256040311,0.0072535438822354,0.0222143542724669,0.0348392768670675,0.4879543925072032,0.0,C=CC(=O)OC1CCCCC1,3,1.246,8752.048605544664
1220,0.573255426165179,0.9378587562800464,0.024367069815317,0.015723295314772,0.3830417146224131,0.0342466541008474,0.1437060892543941,0.0252071249670356,0.3472795924357366,0.3782885055469573,0.0205244918101572,0.893697677701701,0.7622530574773535,0.3637467137474644,0.1806984901799966,0.8235006168546549,0.0115147048904535,0.5302364399365427,0.0462455774860364,0.0,0.8556650147662436,0.0,0.0438705241877836,0.0132441881906793,,0.0,0.1749161491019046,0.4880020969147427,0.0813375155754387,CCOP(=S)(OCC)SCC(N)=O,0,4.386124258,10.000000009217523
1221,0.9967453678256496,0.9576754252808072,0.0,0.2444632519966252,0.3377224023581975,0.0543117624806218,0.0662855799102375,0.0171820120098084,0.3524367042192001,0.5347253867776569,0.0250805475543726,1.0,0.6975044420971118,0.3626479673685897,0.3634842050956424,0.975907889918094,0.0168095336714076,0.6811506010351651,0.0,0.0,0.996809159528094,0.0,0.0389190346141061,,,0.0,0.2040149810802106,0.4130755287092961,0.0,FC(F)(F)C(F)(F)C(Cl)Cl,3,1.432299973,7499.999992345806
1222,0.4399112457440874,0.5121850546890868,0.00365407074566,0.3035504006076879,0.3794758796189357,0.011719501361781,0.0067185330915217,0.0134201716986649,0.3524254231376642,0.2358615954400266,0.0963203294788042,1.0,0.4086643104243463,0.3613894631153477,0.0876402889118182,0.97028474621507,0.0,0.4929962926565679,0.0033153140209407,0.0578070073658518,0.8532391185443852,0.0,0.0066148524559955,,,0.0,0.0347525476195501,0.4882404198365895,0.0,CCCCCCOCCCCCC,3,1.270260333,10001.000004918043
1223,0.5752085419477895,0.9423337098965152,0.0394307092381084,0.0312145025370124,0.49264254489539,0.0453228064925242,0.1359440568437511,0.0362202861747339,0.3467922397799844,0.4462456017785159,0.0073150520623366,1.0,0.8311474517338874,0.3585222145425769,0.3118154639497603,0.8448895554591108,0.0215288199674401,0.5312379766749225,0.0489287189526049,0.0579415382563476,0.8557269369917158,0.0534002225994586,0.0639338958354416,0.0991653507553155,0.1194087072819421,0.0678536523611958,0.2040017963311911,0.4879309058512676,0.167691772045273,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0,4.812,5.732458543188756
1224,0.5732483091449156,0.9365984214127728,0.0779271165304142,0.2593564696725589,0.5783400687345118,0.1221960352839564,0.0121334345884255,0.0738806590972399,0.3471707316564622,0.4206926196522761,0.1024303056881833,1.0,0.6100198358671126,0.3564231476260037,0.2216301734016588,0.9458796428661268,0.0877354470199795,0.514737746703877,0.070702753183312,0.1837164371171726,0.8560916802938543,0.0744485462243648,0.0667922699929945,0.2895463201683624,0.5191533050630507,0.0268729609250677,0.0348603877126372,0.487971464773505,0.0297517540204246,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,0,4.348811766,23.000000008540493
1225,0.5740449231981757,0.7459965527116617,0.0116946099487321,0.312523915648692,0.4967378742653272,0.0235816948864559,0.0112444869902491,0.0373888038325556,0.3491345664557133,0.3613704635978045,0.0394734512273189,1.0,0.5094380658280452,0.3572033700569497,0.1767962093163322,0.9497813122022212,0.0,0.3824920526521463,0.0106104416228156,0.0567212543406513,0.8556577722765789,0.0157544502136308,0.0197139080297954,0.2138565367437776,0.0391923478606474,0.0130272794573251,0.0348068235848291,0.4880103674974854,0.0549729332277811,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,2,2.657573922,716.0000007384177
1226,0.4394213914997045,0.7069564899053741,0.008008867950672,0.3172235313903518,0.238286411496581,0.0126340903972739,0.009216906342582,0.0119034857091006,0.3473440797742155,0.2486679099124309,0.0197823962175663,1.0,0.4669148854654289,0.358783638686662,0.1070075998095087,0.9575606875356524,0.0,0.6249670145682122,0.0072663924857671,0.0289035036829259,0.711013830762715,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0347352939133831,0.4883123146175738,0.0,C=C(C)CCO,3,1.199575716,5440.000003815367
1227,0.5750026879560195,0.9395567863829104,0.0467982343276786,0.2578001975597588,0.6144400451551809,0.0599401723330797,0.0120716364015566,0.0934789806806165,0.3488954621264449,0.4145565496039867,0.1205450310792048,1.0,0.5902105128859829,0.3564205143458541,0.1998774704341617,0.9460351945377112,0.0411552836395991,0.5079026006758627,0.04245972593883,0.2383706959849643,0.8560726691604902,0.1668744273164301,0.0667078136620505,0.4901804893119758,0.2784630080894795,0.0808447055238959,0.0348351129324401,0.4879708299374027,0.1500451900702308,CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,2,2.364471845,2643.000002514233
1228,0.5742382145025406,0.7456975899474538,0.0080405392030721,0.2841087542037382,0.4477061975141616,0.0118621935246749,0.011443892736287,0.0252360728332269,0.3490704067509175,0.3559225143386317,0.0088237253238037,1.0,0.5125779396899789,0.3569817468147525,0.2086995736623086,0.9487465274968592,0.0,0.4902409413788267,0.0072951276018749,0.0616637058756298,0.8556527658242842,0.0103605389184842,0.0124575281082206,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.0348051426258842,0.488020797170697,0.0691936146957063,CN(C)C(=O)C(c1ccccc1)c1ccccc1,2,2.440705881,867.5000005751542
1229,0.4401406841620847,0.9349715266879371,0.0086145806528236,0.2704630965775971,0.3206682372007124,0.023439002723562,0.0067814373297191,0.025252598480825,0.3534128312851327,0.3237487627807228,0.0480128361232578,1.0,0.4928210976876827,0.3610912519305426,0.1117964503739083,0.968721328718353,0.0,0.4951806391266016,0.0078159515813293,0.0,0.8536923467174107,0.0190335253578997,0.0126302087317398,0.0258174941318504,,0.0052359735152472,0.0347632968290517,0.4881905372679094,0.0,CC(C)(C)OCC1CO1,2,1.7745203019999998,2187.999998335131
1230,0.4424279679403105,0.9586376895809222,0.0239276311882657,0.2378778481202173,0.5297443795375163,0.0473060819358058,0.010556829359399,0.0234512669090392,0.3468418036324489,0.3940375141471655,0.1257604123834075,1.0,0.4911720389649589,0.3578743064140147,0.160901249203086,0.9530690261277416,0.0055595223406923,0.4224610713304436,0.0217093802194644,0.0820684711735597,0.8567529437393199,0.0967496169896781,0.0238171663553252,0.2568007202294419,0.1139752147527293,0.075881453880735,0.0348500488324458,0.4879005574778067,0.0,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,3,1.78100548,6399.99999842418
1231,0.576605801826197,0.755391529779527,0.0167184623606959,0.2760869379315096,0.4155351293277727,0.0128832962891735,0.0100763780292205,0.0101084079204228,0.3490390232747213,0.4268289045675626,0.0664126991678798,1.0,0.5540019670585651,0.3580187293012642,0.1662687204837686,0.9539492165266004,0.0,0.5351538318528386,0.0151685494154199,0.0524282837148027,0.8556816323296265,0.0226520656457604,0.0187771697410296,0.1363448055903703,0.0426752498792811,0.0262701219176141,0.0348092292088804,0.4876810131245913,0.0885594400280603,Cc1cc(C2CCCCC2)n(O)c(=O)c1,2,1.945474871,2350.000000055324
1232,0.9956564008644724,0.9379993953842576,0.0437538351907203,0.2603891076201193,0.4699742092745919,0.0581684344319301,0.0110292721980479,0.0242727063985627,0.3472294622538076,0.4179833019691857,0.0267459182733686,1.0,0.756153344013331,0.3571831146147614,0.2595403074318064,0.9496938350226964,0.0350438164651972,0.3937265405916159,0.039697562902965,0.0524282837148027,0.9951929000645204,0.0646190401766794,0.0493516687627837,0.1383335653980118,0.1023021666485004,0.0235344615015765,0.060828782585201,0.4132595032645632,0.1796953391316725,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,2,2.144927415,1999.9999983809287
1233,0.5745208856024828,0.7057905457210145,0.0038480571666105,0.3134624849045704,0.371413791999727,0.0,0.0038412891777155,0.0759914483389223,0.3529496835273438,0.2343715884113843,9.134120781371808e-05,1.0,0.4834678753255075,0.3637431556714666,0.0948573660247206,0.98252871374206,0.0,0.5308048234531616,0.0034913166071011,0.1717903167317382,0.7121913538593213,0.0125062767852494,0.0208782954875427,,,0.0108827665865919,0.0175393116508308,0.5355016878733866,0.327495953824032,CN(C)CCN1CCN(C)CC1,2,2.132,1263.941397703534
1234,0.4433812642214398,0.7509472506670865,0.0379936261604544,0.3221208207061483,0.4813880915457048,0.0826072781840428,0.0113422673732122,0.0375572973639575,0.3469880986580723,0.452769520841923,0.0103079165089854,1.0,0.5925394415413973,0.3569108574049818,0.260513532820065,0.9483439062393552,0.0237001857163678,0.4164181174017944,0.0344713636608537,0.0243809785274503,0.8577195780611511,0.0465303918803197,0.0432882608793508,0.1547183737015038,0.1085394840919453,0.0161831913025351,0.034895538830069,0.487821301646159,0.0,C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O,2,1.939168252,3500.0000017721086
1235,0.4431157952548132,0.9678420992251784,0.0478592212830816,0.2301763094629122,0.5590239564783338,0.1068181777802038,0.010056637023713,0.0731991881113546,0.3468282116003369,0.4038511023412238,0.1336392506529743,1.0,0.5518710857361043,0.3582684024145054,0.1705787832012255,0.954995853869276,0.0584528437347254,0.410595541314218,0.0434223523284423,0.116758406506497,0.8572693852383896,0.2293855024790939,0.0564891248699475,0.1762811965332452,0.1548230719241138,0.144823275664944,0.0348898834681221,0.4878634940678791,0.0,CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2,0,5.238,2.6969741470804736
1236,0.5747596472070595,0.7648657879647126,0.0075337991646707,0.1187076805776931,0.4881898069812808,0.0,0.1356641954527961,0.0415329865189528,0.3524256214468043,0.3415066128926668,0.0563790003980231,1.0,0.5127262212172977,0.3564205379329913,0.1775833316797629,0.8490500770985877,0.0,0.5410086025676111,0.0159228462132504,0.1557600402414765,0.7121002722317157,0.0624742252970082,0.0206265496152158,0.3067648455190534,0.1399420668643643,0.0350301541738724,0.1745026086741211,0.535411197074667,0.1230214028140993,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,0,4.573338602,8.399999998095208
1237,0.5743540630162569,0.7500462477616815,0.0233892198974643,0.1176500226795754,0.5337368765486689,0.0471633897729119,0.135645638807569,0.0578599432166411,0.3472243725593358,0.4148781170513458,0.0342852989862894,1.0,0.621054053357824,0.357235492450406,0.2071303710972735,0.8493027660159121,0.0119837555257806,0.375068982114206,0.0303083637147321,0.1089696582966836,0.8566431845521547,0.0211222255038805,0.0456907481542601,0.2827177898981612,0.14004901583516,0.012091962873991,0.1745017030277469,0.4879080395318402,0.0916341446552811,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,2,2.869364796,560.0000004461562
1238,0.574767292533785,0.9378960862042548,0.0140659949721886,0.0244088240888589,0.4080734838567964,0.0447703680570803,0.1391437905038046,0.051756629048247,0.3515593589078971,0.4589104701121071,0.0205244918101572,0.8674119432483941,0.6367734469188282,0.3637467135783651,0.1198512987664014,0.8419629089244313,0.0067472271147498,0.5164525709443222,0.0253731075232125,0.0,0.8545976972043233,0.0,0.0397160766487113,,,0.0,0.1745771079996769,0.4881260213653643,0.0876959152070962,CCOP(=O)(OCC)SCC[N+](C)(C)C,0,6.178347128,0.16999999983303365
1239,0.4399129795006338,0.9679448848640112,0.00365407074566,0.2260463705694242,0.433416749898494,0.011719501361781,0.0663732226655968,0.0276551502522427,0.3540617525605824,0.3733966212389495,0.0208701100938252,1.0,0.6829831089276884,0.358874791671577,0.3862883959044365,0.957247994014478,0.0139772912511046,0.4944704885462068,0.0033153140209407,0.0517788028056728,0.8532398222945816,0.2057396810238975,0.0417920836296838,0.0466574788514509,0.0479013483916122,0.1365000581180736,0.2040473310406819,0.488240408156118,0.0,ClC1=C(Cl)C2(Cl)[C@H]3COC[C@H]3C1(Cl)C2(Cl)Cl,3,1.3590306280000002,15000.000015350695
1240,0.5745237194871631,0.7540829491044522,0.0337892674043429,0.3102583471552608,0.5622949328127469,0.0480779788084048,0.0113145769667314,0.0803157976509834,0.34887956289387,0.4637609255197484,0.038731355634728,1.0,0.5888925700744249,0.3571586396937422,0.1829963512510331,0.9496367246428732,0.006048062309157,0.4287637249297742,0.0306567769975395,0.224760785016469,0.8565872630279838,0.0345031197903245,0.052928940496554,0.3582585254197807,0.1020647597103434,0.0221647215388346,0.0348463196240209,0.4879096271890953,0.1606781516870749,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2,1,3.501610646,146.99999987625668
1241,0.5755019614611576,0.7116947536135847,0.0096557730754765,0.1184675447582765,0.3885707565769456,0.0,0.1356451464224581,0.0243339436200346,0.6513025594513465,0.2884013762357111,0.0474637397507181,1.0,0.5443258606811947,0.3604734405986893,0.1465704523400473,0.8493950451091047,0.0,0.5394094544241277,0.0178480989924749,0.0537990565294276,0.7164345151848827,0.0126890169052664,0.0200559413492063,0.0780688296438791,0.0048356959214902,0.0371161961413167,0.1745016950764787,0.5353030318457366,0.1940330486639568,C1CCC(CNC2=NCCS2)CC1,1,3.598429356,50.00000002198917
1242,0.5735999601565964,0.712449144030403,0.0127714325303351,0.3303851885019481,0.4137412801008328,0.0126340903972739,0.0110417007648354,0.0052246875684245,0.354819154187776,0.3412715824514603,0.0097486974477096,1.0,0.5343455515484724,0.3572731121125674,0.2202589987300577,0.9501837145038216,0.0,0.6004405434239168,0.0115874355704818,0.0535126528546587,0.7121840757764059,0.0188507852378826,0.0126318468659356,0.1351446875481033,0.011514283189158,0.0130272794573251,0.0347354025434592,0.4883121477062316,0.0851468816232676,Oc1ccc(NCc2ccccc2)cc1,1,2.697344878,399.9999996584884
1243,0.576630453301042,0.7635017128405237,0.0277202636631762,0.3451656382744101,0.3579782619818704,0.0,0.0076613270867331,0.0092962008399518,0.3488746929035781,0.4512158415111183,9.134120781371808e-05,1.0,0.694503746222529,0.3600640711748581,0.1855726744186047,0.963994708207362,0.0056475573249734,0.4750149244807596,0.0251504103733768,0.0882025881875961,0.8559096721540334,0.0199388664451215,0.0311754508984162,0.0268512759476997,0.0217606316467063,0.0031415841091483,0.0348155235753825,0.4879707586339573,0.3351923235798671,Cn1c(N)cc(=O)n(C)c1=O,3,1.491801369,5000.000005515556
1244,0.5755119599154719,0.7371755098948927,0.0256062075654704,0.2896198887222777,0.3906769063488692,0.0235816948864559,0.0109384629265535,0.0121212813937798,0.3491658778751581,0.4367183033903621,0.0090982735100735,1.0,0.6626339669390842,0.3572470775956981,0.2488950937149207,0.9500404019198956,0.0060587090966886,0.4313019993697768,0.0232323413731793,0.024338748829441,0.8556814046046384,0.030314649776419,0.0249821165028506,0.0867280762356331,0.0512502846513989,0.0155022777821264,0.0348073224305046,0.4880088369795643,0.1798699092068222,NC1=NC(=O)C(c2ccccc2)O1,1,2.606457791,435.9999999003299
1245,0.5736065628035256,0.7298551360387138,0.0115204180605316,0.3061365796431265,0.3985077479845476,0.0118621935246749,0.0109116709088479,0.0126500513786984,0.3491546754382814,0.362173504095889,0.038731355634728,1.0,0.5163128600218585,0.3572657827102929,0.1622586726033041,0.9501224663405532,0.0,0.5562841729964574,0.0104523984842226,0.0529704682847307,0.855646391689503,0.0051802694592421,0.0124903458813495,0.0848723408583708,0.0145070877644708,0.0069812980203296,0.0348051306378071,0.4880208353422937,0.0888326335247592,CCCCCNC(=O)c1ccccc1,2,1.648187485,4299.999995311383
1246,0.5746716683863624,0.9361497554416948,0.002565371444407,0.237327372606862,0.4932573764996931,0.0,0.0665652959620931,0.0233612762728131,0.353098301520485,0.3634822482715136,0.0147856943966936,1.0,0.6538220533659572,0.3574481143358337,0.3111425565080118,0.9509292534867674,0.0098844765729042,0.4895350105689548,0.0023275444047341,0.1509709070569607,0.7139592993858954,0.057318214470613,0.0436891975224955,0.2024633397636934,0.034429473411938,0.0309414675288811,0.2040426493669909,0.5355292054019213,0.1231177363456521,Clc1ccc(N2CCN(c3ccc(Cl)cc3)C2C(Cl)(Cl)Cl)cc1,3,1.61333215,10000.999990942182
1247,0.5815760900532572,0.9378686103567804,0.0280409350937271,0.0212422718288245,0.4540478729833491,0.0457574845886798,0.1429066473399358,0.0183970731864513,0.3472639195005136,0.4693705949076921,0.0397479994135888,0.8685668512481578,0.7332884465835902,0.3571946801032851,0.2076520528840157,0.8269887173783913,0.0115556003608853,0.4479603941200273,0.0404913704854438,0.1336333956302656,0.9952014176095624,0.01366484520812,0.050685653562218,0.0738960054528336,0.0274887336643547,0.0052359735152472,0.1748346638649134,0.4852853484787284,0.0662695287709458,COP(=S)(Oc1ccc([N+](=O)[O-])c(C)c1)OC(C)C,0,4.087,24.987075209924644
1248,0.5735244026409456,0.9412029749661356,0.0286901957679288,0.0315783829287549,0.4236574282512507,0.0444082174570313,0.1359127005917164,0.0214103638357872,0.3468233862949443,0.477873431439313,0.0175316273635084,1.0,0.7863022056147599,0.35747058263881,0.2538135047348079,0.8463994670562806,0.0159970367025615,0.4295736528279038,0.0290404267164741,0.0219728006738215,0.8565872249662156,0.0109890109890109,0.0433930240167002,0.0806041407995666,0.011514283189158,0.0060459814369954,0.204001787152594,0.4878747912018039,0.0766983180136938,CCOC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1,2.841329827,380.00000001475144
1249,0.4423703587330345,0.7385614048973297,0.0380925988242047,0.2599748291634807,0.4931761417617527,0.0732034674400587,0.0072440055746981,0.0596224227987719,0.3491014810461809,0.3919773742210484,0.1410804428038337,1.0,0.5121017973152615,0.3609894233367916,0.1231954917056909,0.9683384801184366,0.0242348363867545,0.4137589616863512,0.0345611608986907,0.0280895348853616,0.8565351809087774,0.0265648722283537,0.0366413049200391,0.1173403920563709,0.0628104440521866,0.0177966784073887,0.0348481742131001,0.4879195283378218,0.0,CCCCCCCCCCCC(=O)OC[C@@H](O)C1OC[C@H](O)[C@H]1O,3,1.013,33624.67652917415
1250,0.5741051455098092,0.7506904378187111,0.0206615332845068,0.2608723107086645,0.5682807186244485,0.0468780054471241,0.0115688399067317,0.0536125617864125,0.3524439445600559,0.3897616732475036,0.0755108363465,1.0,0.5372572849620338,0.3569984781286117,0.1684180808000635,0.9487874251014518,0.0,0.3761290489966297,0.0187460713708446,0.1101266108561084,0.8541419824263515,0.0660440301555424,0.0397897198713417,0.4657563811200494,0.2322612769604674,0.033314122220238,0.0347872435569476,0.4881693287305148,0.0777802034430098,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,0,7.681828042999999,0.010000000002085003
1251,0.5748641761317155,0.9378806238311038,0.0233140006730141,0.02428342088234,0.3683718712999875,0.0351207343328839,0.1391548068848115,0.024697681564945,0.3513573259832589,0.451906294688044,0.0292568759261472,0.8622150067057245,0.7290634267370875,0.3618225574900977,0.1587648821335026,0.8417353526322503,0.0066715834648809,0.5451329717291549,0.0337637614266984,0.0591931720508128,0.8541545881383553,0.0,0.0375818149441129,0.0182557251738753,,0.0,0.1745780042350139,0.4881193856648718,0.1018915147597728,CCC/C(O)=N/P(=O)(OC)SC,1,3.227831194,124.99999988652279
1252,0.5769655844567738,0.7395125458799335,0.0094182386824758,0.3380348475787574,0.3209322736647308,0.0,0.0111861785715121,6.257541731269304e-05,0.3253650728594978,0.3348037227620655,0.0103079165089854,1.0,0.4955915634770945,0.3570026171076353,0.2429071131637432,0.9489157325747164,0.0,0.5126921964307425,0.0085451051525655,0.0,0.7230987765693441,0.0125062767852494,0.0057343257998607,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0177823939479687,0.534878821800384,0.1199311504130313,Cc1ccccc1C#N,2,1.5635960219999998,3199.9999982546447
1253,0.4419154120766069,0.7586290697165319,0.0368415843544013,0.1188068740083292,0.4552854702343937,0.0724315705674597,0.1356457913108278,0.0354367876017439,0.3485312014714844,0.4712600350863583,0.0394734512273189,1.0,0.6345769494906403,0.3593595478484928,0.2012395995147006,0.8492380157757565,0.0232830210169199,0.4125158015595218,0.0425136042815322,0.0,0.8560269288293771,0.0387755707306946,0.0433243952050096,0.070216763667748,0.1174785285572153,0.0302642239375901,0.1745016994631199,0.4879648169077962,0.0,CCCO/C(O)=C1/S/C(=C(\O)OCCC)C(=O)C1=O,2,2.459876276,999.9999990551306
1254,0.5745441680080556,0.754113577278963,0.0098655951226271,0.1158025881777378,0.3618698818159496,0.0,0.1357576931878601,0.0116081077334299,0.352726867185783,0.3635900937877048,9.134120781371808e-05,1.0,0.6298631160117154,0.3569100081389068,0.2541048579461193,0.848038616480545,0.0,0.5694719507637054,0.019094484653652,0.0543952754805582,0.7144147067878727,0.0365399632033115,0.0198344733048619,0.0716843065406138,0.0345428495674741,0.0307040672002236,0.1745136268908548,0.5355122441399173,0.2239517270105514,CNc1snc2ccccc12,1,2.613400435,399.9999997864449
1255,0.5815808729243594,0.7407535251046983,0.0335042261327421,0.3213616859378723,0.4241796012621492,0.036534385483476,0.010921570418512,0.0306835715134966,0.347328514411893,0.4283683082569257,0.0097486974477096,1.0,0.658362055985982,0.357239220266969,0.1841216366378281,0.950014428237258,0.0048868076169572,0.3755312111832147,0.030398160952569,0.134679952363953,0.9952011358605812,0.011912857576339,0.0366672772943003,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.0349603577735834,0.485286374468686,0.1564772902476842,COc1ccc([N+](=O)[O-])cc1CNCCO,0,3.87743278,30.000000012288
1256,0.439421380733958,0.504191199226091,0.008008867950672,0.3063529904072059,0.2363822512865371,0.0126340903972739,0.0062808629383711,0.0119034857091006,0.3524214291955359,0.2276580642872332,0.038731355634728,1.0,0.4422781940653091,0.3615890710835951,0.0793229621398524,0.9712632929034434,0.0,0.6976045645722629,0.0072663924857671,0.0289035036829259,0.711013663600145,0.0,0.0056290790778658,,,0.0,0.0347352937476453,0.4883123143018117,0.0,CCCCCO,2,1.478206498,2931.000001328889
1257,0.579939700934377,0.7238352917704243,0.0777410479225637,0.3678121919497978,0.4365466405210457,0.0,0.0011001647998907,0.0302919513840673,0.3486883874261908,0.4191305380697078,9.134120781371808e-05,1.0,0.6012892124107766,0.365431050334923,0.2227529123190484,0.993777008688332,0.0,0.5629059895931599,0.0705339343761785,0.0,0.717196343556543,0.0323859843376568,0.0702483049850968,,0.0674736962505727,0.0060836514677207,0.018012022402792,0.5345411429806933,0.7778199414346508,N=c1nc(Nc2nc(=N)[nH]c(=N)[nH]2)[nH]c(=N)[nH]1,2,1.931974423,2751.0000030621236
1258,0.4409399107586833,0.9371959574693608,0.0147667214315406,0.0157524509700251,0.2082782778593159,0.0193850263221329,0.2094181697395805,0.018184695691031,0.3484405098988512,,0.0169469019080291,1.0,0.6289500491603836,0.3674264313685105,0.1311188884038416,0.7546496888011135,0.0137287586864802,,0.013397747885275,0.0,0.853609278516411,0.0,0.017443818574656,,,0.0,0.5475431818169182,0.4882067917045045,0.0,C[As](C)(=O)O,2,2.331,643.9806116461119
1259,0.4423906699479101,0.7668162419936018,0.0282824283932777,0.2785657791469816,0.5120676015025667,0.0482206709712987,0.0115132203914676,0.022951360585603,0.3471996551027558,0.3944255348784296,0.0868458497702233,1.0,0.5103639975293699,0.3569960524204909,0.1918437971267559,0.948747224947776,0.0059250464290919,0.5252370786976016,0.0256604586842908,0.1515028503979994,0.8560045850561396,0.0233401400955941,0.0229586116841475,0.2645997034920593,0.190869283620003,0.0103821625786396,0.0348487809783503,0.4879012076079168,0.0,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,2,1.975518812,3749.999998968555
1260,0.4422807660212429,0.7069455370200163,0.0227755893822126,0.3363970208669831,0.204328640270571,0.0371303743192227,0.0037250688534319,0.0230998792765356,0.3472448454013676,0.4332288151530541,9.134120781371808e-05,1.0,0.5964067070658907,0.3638410381862286,0.1600396856893405,0.9813754486136982,0.0124829422817768,0.5866446429323291,0.0206641403710421,0.0,0.8556536628704878,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.0348404047631564,0.4879396029161762,0.0,O=C(O)CO,2,1.56199887,2084.9999984914207
1261,0.5741367899331451,0.9368158118551212,0.0092915536728755,0.2548549579694679,0.437592795601188,0.0126340903972739,0.0111023494463583,0.0305343118756277,0.3526595064279433,0.3330718838827627,0.056196123866708,1.0,0.4893620078130945,0.3571467359399986,0.1470735921501706,0.9495218786804974,0.0,0.5364151316634307,0.0084301646881341,0.0523209873756009,0.712255333973356,0.0154752559391633,0.0128970171528352,0.1004175859716522,0.0072535438822354,0.0060459814369954,0.0347354072300473,0.4883121317569419,0.0778982676552998,CCC1(c2cccc(O)c2)CCCCN(C)C1,2,2.267646566,1259.9999989832677
1262,0.9958086014695616,0.7483886217483506,0.0227755893822126,0.329438970355299,0.4475068608605327,0.0588550793114714,0.0117860529955589,0.0164210811358595,0.3473206343109344,0.434614936326705,9.134120781371808e-05,1.0,0.6497334296469918,0.3566151742029456,0.2913316533058177,0.9469255728400964,0.0231801082379877,0.5880566441547199,0.0206641403710421,0.0508776311414073,0.995348061075702,0.0283055187190935,0.0289852558556606,0.2097733800827169,0.1088411778340712,0.0104719470304945,0.06083779563164,0.4132079116368085,0.0,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,1,2.805001238,392.00000030412997
1263,0.4424161973179283,0.7516823336064336,0.0239276311882657,0.2660312606949647,0.5002914403628681,0.0473060819358058,0.066027506453724,0.0177892484344911,0.3472134862422044,0.4237693677591578,0.0285147803335563,1.0,0.5876885615697265,0.3571651971969626,0.2689977786189784,0.9495373588807424,0.0176731029934903,0.4455441651982472,0.0217093802194644,0.0759517369620196,0.8567415586950218,0.0368830730177017,0.0302509449895384,0.2966284567414502,0.1853835809591267,0.0152983287287616,0.2040017878018608,0.4879016030084397,0.0,CC(=O)CC(c1ccc(Cl)cc1)C1C(=O)Oc2ccccc2C1=O,1,2.877001544,454.99999981673034
1264,0.5741045515766874,0.749906941225164,0.0285793463845285,0.1140132629942643,0.4042707027343589,0.0237243870493498,0.1358735232888285,0.0120055346543455,0.3472833499415261,0.3926358566260481,0.0279555612722805,1.0,0.7191350198471799,0.3584688123814002,0.2372275412069741,0.8450315897559993,0.0059863973747327,0.5302826355998893,0.0360733463838652,0.0280895348853616,0.8558179341694464,0.0373687336141201,0.0305727805466199,0.1130345508493193,0.0701041921780055,0.0317866008281869,0.1745125485531728,0.4879707988486238,0.1647498774344489,NC(=O)NC1CCC(=O)c2sccc21,3,1.447691266,7499.999993836357
1265,0.4414712585377212,0.9378558676257808,0.0104119242265286,0.0231915318043339,0.3168551800567042,0.02248664393561,0.1391806130690716,0.0192942197070898,0.3513620089621612,0.3699065870700604,0.0205244918101572,0.8964230253405802,0.6446085393798415,0.3637467146141575,0.1399174537661719,0.8414230800323904,0.0065219749053461,0.5214486714103095,0.0220577935022718,0.0269568595487852,0.8541544996040825,0.0,0.0253962641804784,,,0.0,0.1745779975473303,0.4881490127740762,0.0,CCOP(=O)(CC)SC,0,4.563062996,4.599999997085768
1266,0.5747274291190749,0.7439521940673703,0.0114531166491814,0.2695085370174698,0.3614837019612164,0.0109284999221816,0.1358647823060227,0.0051008047451051,0.3490574484295037,0.420719300769455,9.134120781371808e-05,1.0,0.8040940555927181,0.3573878634363325,0.3628734820223827,0.845274472508336,0.0,0.4026341647188897,0.0219177098112461,0.0219728006738215,0.8557290298915127,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0184504343414084,0.2040017849281341,0.4880125239870254,0.1148332675020716,S=c1[nH]c2cc(Cl)ccc2o1,2,2.268659862,1000.0000008446607
1267,0.5815755903628566,0.9365857499482332,0.0250875908074189,0.2648213835531521,0.4457885760082515,0.0248148841216949,0.0114501778736217,0.0102015890562109,0.3472252015968012,0.4281790670074447,0.0773713700616424,1.0,0.557887419198895,0.3568529456474373,0.1584563030032906,0.9481066819638534,0.0048868076169572,0.5244172262953297,0.0227618038469136,0.1017552622828145,0.995201081209492,0.0125877913025134,0.0239685539704013,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349594001887037,0.4852873848493508,0.0701206735983808,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,1,3.002297411,249.99999975300224
1268,0.9965232991744564,0.9361526191859342,0.0150082147310912,0.2758444358996077,0.4488341674430943,0.0443065588501541,0.0661214724454607,0.0173262220466377,0.3524409659721499,0.5014689024862293,0.009205005846731,1.0,0.8868540409153642,0.3573443015086278,0.3703888115218375,0.950246823147098,0.0119117249191058,0.3797280769418555,0.0136168531455972,0.0,0.9966171566823226,0.052475411874458,0.0544614998025949,,0.1578272880352551,0.012526341759891,0.2040193871681832,0.4131885101892053,0.1425486707784869,COc1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl,0,3.985952845,32.99999997833867
1269,0.4394219032394575,0.5121850546890868,0.008008867950672,0.2988677132749975,0.3794758796189357,0.0126340903972739,0.0071270998039987,0.0119034857091006,0.3524254231376642,0.228595153461281,0.1050527135947942,1.0,0.4086643104243463,0.3609924781288683,0.0876402889118182,0.9683656754484008,0.0,0.6975921660885158,0.0072663924857671,0.0289035036829259,0.7110140467611771,0.0,0.0056717517997601,,,0.0,0.0347353107805415,0.4883122550600041,0.0,CCCCCCCCCCCCO,3,1.270260333,10001.000004918045
1270,0.573608213897691,0.9352045489577298,0.0182782715414002,0.2650067850279065,0.3682487216865797,0.0237243870493498,0.0082527897331471,0.017479467512998,0.3416976143032481,0.3544580317989203,0.048388711874624,1.0,0.5664728110288098,0.3596572546429882,0.14440954308543,0.9617567480373238,0.005497857406268,0.5197470092485109,0.0165837538837305,0.0523209873756009,0.8558139931519411,0.0,0.0177393172414949,0.0262374284873656,0.0036267719411177,0.0,0.034814788733408,0.4879711810702966,0.100863443984824,C=CC(=O)NC(C)(C)CC(C)=O,2,2.01501061,1634.7500013319323
1271,0.5768039183561207,0.7317142028799128,0.0103208693758783,0.3281871897921043,0.436461039851938,0.0117243775769159,0.0111769409240704,0.01113523842521,0.3526831835199708,0.4183273329879365,0.0197823962175663,1.0,0.5211188391228091,0.3572169993191927,0.2193805249920629,0.9499576384880516,0.0,0.2513407832350777,0.0093640559616386,0.0774165134533735,0.995192639953371,0.0157544502136308,0.0130405442622569,0.1478776720918868,0.011514283189158,0.0130272794573251,0.0347620213637573,0.4876990303435002,0.0788365353382901,CCc1ccc(/[N+]([O-])=C/c2ccccc2)cc1,2,2.224,1345.0667674975916
1272,0.4397602554484638,0.737314971938981,0.00365407074566,0.0574002129186067,0.4268071532616524,0.0111922302880862,0.1356819364519413,0.0067413735579888,0.3527092065798575,0.3121269179418182,0.0103079165089854,1.0,0.5238562435459485,0.3574703729645965,0.2216087810348487,0.8687912576207603,0.0080881064236135,0.5186579918112841,0.008196691869758,0.0753156506686552,0.8531461498894453,0.0103605389184842,0.0140257286572769,0.1127371955053893,0.0072535438822354,0.0139625960406593,0.1650541234669189,0.4882764195683701,0.0,CCOP(c1ccccc1)c1ccccc1,1,2.737911884,421.00000042297296
1273,0.602733247316696,0.7666971607509893,0.0794552544587184,0.2908824221389713,0.6784013014987691,0.0961559576168096,0.0660664488412315,0.0596439331089391,0.3488886101695374,0.440489940470308,0.0409576424125007,1.0,0.6471184433871163,0.355891514703166,0.260142015974225,0.9434210107103004,0.0349906210726211,0.4154787080284517,0.0720892225355147,0.0968887118842248,0.8570496788205413,0.0923235294007425,0.1010200357676147,0.0,0.5597110274261545,0.034952356255103,0.2040106127909929,0.4878635273330535,0.116863117289702,Cc1ccc(C(=O)OCCCl)cc1N=Nc1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(N=Nc4cc(C(=O)OCCCl)ccc4C)c3O)cc2C)cc2ccccc12,3,2.170579874,6251.000000295405
1274,0.5736091255086613,0.7399535661875459,0.0151744888061917,0.2980370783839027,0.4549939087668951,0.0235816948864559,0.0660273983871382,0.0127128531765052,0.3491313783093271,0.4101627692625487,0.0103079165089854,1.0,0.6206426962254302,0.3572145723097775,0.2457606423790247,0.9497220146750563,0.0,0.3913607930430863,0.0137677125051633,0.0468537340731906,0.8556628206944673,0.0225375006214616,0.0251495501893926,0.1568268395872468,0.0426488907383271,0.0122172715355769,0.2040017857768041,0.4880086607453394,0.06642521818267,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1,2,1.787279382,4500.000003465586
1275,0.4413915400784927,0.7042646049049442,0.0067578534808685,0.2860682400260484,0.2393144360165433,0.0118621935246749,0.0068585739099527,0.0064171610508044,0.3418121131005232,0.3161894876063386,0.029998971518738,1.0,0.4669148854654289,0.3610291819043428,0.1070075998095087,0.9684069944140796,0.0,0.5332973560748173,0.0061313553995079,0.0258894014028364,0.854609871214951,0.0,0.0055880575815026,0.0258174941318504,,0.0,0.0348049400269458,0.488021294314761,0.0,CCC(C)C=O,3,1.10516368,6761.00000103769
1276,0.5740462105430433,0.9377071586567444,0.0381242700766048,0.2535496937294657,0.505148844208071,0.0724315705674597,0.0096657331679723,0.0719382302567701,0.3488903300854311,0.4346579464481964,0.0656604808865529,1.0,0.5886389810620531,0.3585627435011926,0.1751477220414317,0.9563960950029328,0.0298415393337604,0.4175913808310736,0.0345898960147985,0.1075338188408662,0.8568594661184348,0.0522299782642301,0.044213599884865,0.2198382461365578,0.1040940492167672,0.0490521307512847,0.0348639434100313,0.4878635053675699,0.0562719060387078,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,0,4.014321604,34.000000017025805
1277,0.6089622024181638,0.7643811847346617,0.0465211108691779,0.1140114019312669,0.5467400041026612,0.0,0.1358736906491818,0.0407063917541088,0.3490719501894386,0.4339473141676952,0.0489479309358998,1.0,0.661822354902083,0.3569443139379879,0.2509941187364701,0.8450291271899978,0.0,0.498758224105398,0.05235178965895,0.0981033667836749,0.8556896586654829,0.0785049703994134,0.0672769103382512,0.2921982066198326,0.1566775071948538,0.0440100234702309,0.1745125564980224,0.4880195778207736,0.3309180773042476,CCCc1c(Cc2ccc(-c3sccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12,1,3.1588779110000003,299.9999998778518
1278,0.4423619982455637,0.7576716177573656,0.0251786456580692,0.326216125582954,0.3735382619906511,0.0480779788084048,0.0097880910975208,0.0171051647851753,0.3489077710515261,0.4511380844218956,0.0205244918101572,1.0,0.5930690893729846,0.3583084476893011,0.2287010080165092,0.9549321107953658,0.0116654120436944,0.4431433198944182,0.0228444173057236,0.0265811120099755,0.8566761288852168,0.0174717961865183,0.0239068823367666,0.0362075879796958,0.0800105242442989,0.0032063658547706,0.0348461094495505,0.4879105349048017,0.0,CC1=CC(=O)C(=C(C)O)C(=O)O1,1,2.526721702,499.9999996818045
1279,0.5742242637782551,0.7522970484013876,0.0129772956709356,0.1188462667866527,0.5287173681651569,0.0235816948864559,0.1356458459506806,0.0506835983161011,0.3491580608896862,0.3462100728831476,0.0531787773437739,1.0,0.5745316003565419,0.3572102911982121,0.1981306835576521,0.8492500759490175,0.0,0.4939595684361986,0.0208616942942834,0.2097882635723962,0.8556545477753214,0.0409900561335608,0.0344816885697094,0.3034233850036135,0.0841173820100242,0.0286674371325674,0.1745017030555068,0.4880103056083746,0.100749563568403,CCCC(=O)c1ccc2c(c1)N(CCCN1CCOCC1)c1ccccc1S2,2,2.054236481,3499.999999247212
1280,0.9963933641545696,0.9596760774079338,0.0220748629228607,0.0287707972148065,0.422724203438875,0.0897623746054676,0.1357857123337846,0.0369733444048912,0.3515543370557237,0.5167629362723327,0.0473698850367819,0.7713877320533634,0.7675976803392005,0.3626419266738293,0.1704070930643098,0.868265882795162,0.0387133741448779,0.5351304312245314,0.0235520195398789,0.0,0.995921617482314,0.0,0.054342347943689,0.0129087470659252,0.0072535438822354,0.0,0.1650809697203497,0.4131206935836566,0.0,CCOP(=O)(OCC)C(O)(C(F)F)C(F)F,0,4.896887547,3.399999999543534
1281,0.5742295058467668,0.7527941634881476,0.0012826857222035,0.3103029763033251,0.4771503896452268,0.0,0.0121233065400582,0.0258805895575799,0.3530540167125299,0.3116491505415534,0.0285147803335563,1.0,0.4404699373575279,0.3565228019241766,0.1917146878540143,0.9465071370431388,0.0,0.5311718072917377,0.001163772202367,0.0286317194552897,0.7117738538844831,0.0216396650564988,0.0066199116217018,0.3089575239844535,0.0847490548143754,0.012091962873991,0.0175201263975118,0.5355399977479082,0.0593369257445534,CN(C)CCC=C1c2ccccc2CCc2ccccc21,1,2.806635782,432.9999995265752
1282,0.5961310113470748,0.7724975983704049,0.0256299610047704,0.3268433445979388,0.5086358121936653,0.0,0.0113620457830919,0.0196045631700455,0.3491217453512605,0.4454658110195814,0.0103079165089854,1.0,0.6000204747517385,0.3568878879348444,0.2462137159411744,0.94845225135008,0.0,0.4412265840493208,0.0232538927102602,0.0543952754805582,0.8556901791573976,0.0751386148951523,0.0410482958957052,0.2088097470166468,0.1121246691134627,0.0347144488736081,0.0348054431488776,0.4880195845899443,0.2641697855054636,Cc1c(Nc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,1,2.9530000000000003,369.2538082470937
1283,0.4428132541658789,0.9378645764081716,0.0177200657178487,0.0307403563818476,0.4541670319954306,0.0448711045117825,0.1357305108300778,0.0134201716986649,0.3516205008468072,0.5703528449136273,0.0584224106444807,0.8398800028234629,0.5671965489311946,0.3574632362347806,0.1572471360160859,0.8698213062070069,0.007764696462892,0.4688490167636878,0.0196009410750525,0.0,0.8551102730049247,0.0063445084526332,0.0336231966457865,0.0474390995096059,,0.0069812980203296,0.1650821905321624,0.4881069566063197,0.0,CCCCOP(=O)(OCCCC)Oc1ccccc1,2,2.080256526,2380.000000896176
1284,0.5736088029494788,0.7131604865043352,0.0151744888061917,0.3424481711178318,0.3865517824432876,0.0235816948864559,0.0106914008208006,0.0127128531765052,0.3473367163304701,0.3467032673753378,0.0205244918101572,1.0,0.5828220061871573,0.3574387984116999,0.1827685576388846,0.9509910350036128,0.0,0.3794112866606791,0.0137677125051633,0.0551706017672559,0.8556555199325865,0.0103605389184842,0.0187251505586329,0.0870569235945622,0.0140064392381388,0.0060459814369954,0.0348068677573791,0.4880100159548465,0.094994580195787,CCOc1ccc(NC(C)=O)cc1,2,1.849920348,2532.000002261114
1285,0.4429314415384,0.7404248530817864,0.0171697777073972,0.2670632808647101,0.3620439320990506,0.0354438884111308,0.0092883770216009,0.012131138249959,0.3489248885398447,0.4243454746972417,0.0190403006249754,1.0,0.5733614279738942,0.3587970267327728,0.2254442081869488,0.9575929993745984,0.0,0.4775409777995404,0.0155780248199565,0.0,0.8573337286880736,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.0276490722992612,0.0348666765111338,0.4879425204890373,0.0,O=C1OC(=O)C2CCC=CC12,3,1.449071837,5410.000002423176
1286,0.3452089831945026,0.757797003963772,0.0,0.2875199088242829,0.340579720832075,0.0,0.0661765202519646,6.257541731269304e-05,0.3542456765605429,0.3548276485665689,9.134120781371808e-05,1.0,0.5686047385017108,0.3574649038807098,0.4796792734873138,0.950518537188317,0.0,0.6334693635211531,0.0,0.0,0.6044187342907718,0.0195360195360195,0.0231821726798597,0.0554854058182344,0.0575264994862477,0.0045344860777466,0.2040281860008154,0.7859841263410494,0.0,Clc1ccc(Cl)c(Cl)c1Cl,2,2.214160439,1318.499999131137
1287,0.595921753141819,0.7658826999578241,0.031279320651636,0.3249580438130265,0.4854403655187997,0.0235816948864559,0.0112917463780485,0.0323176427270448,0.3488732684312496,0.445072297240083,0.0103079165089854,1.0,0.6652326289254291,0.3568751874583211,0.2428186760854034,0.9483116074170518,0.0059250464290919,0.4145411109312265,0.0283795190459941,0.0308318529378149,0.8565899427933263,0.0512193577918404,0.0464126442186685,0.159542107948762,0.0887901075809749,0.0214222361236244,0.0348440142933509,0.4879123574916539,0.2408801191003368,CCOC(=O)c1cnn(C)c1-n1cnc2ccccc2c1=O,2,2.229143497,1760.000001357115
1288,0.4422712906570569,0.7069572051611185,0.0104119242265286,0.3820048947506402,0.238286411496581,0.0235816948864559,0.0074225200780505,0.0060968568336358,0.3417728830470964,0.395733730294763,0.0103079165089854,1.0,0.5686047385017109,0.3604080799319941,0.166891816810858,0.9653822990571996,0.0,0.4374561882656776,0.0094466694204486,0.0302896683678868,0.8565458901004623,0.0,0.0117634077264103,0.0064543735329626,,0.0,0.0348392791193,0.4879544379236107,0.0,C=COC(C)=O,2,1.471059719,2909.999998873982
1289,0.5760507525559524,0.7315741638174877,0.0158554207327936,0.2911321880505106,0.4356875707707668,0.0354077099772427,0.0117926906957215,0.0322313206868151,0.325364570708957,0.3987195353372871,0.0093728216963434,1.0,0.6006361414182789,0.3563922455267801,0.2249470791332643,0.9459415271447688,0.0,0.4714200029201898,0.0143855175014816,0.024338748829441,0.8544599070259574,0.0115247779118753,0.0267424620686059,0.1119707129437077,0.0160333704833553,0.0143860827778186,0.0347947393974585,0.4877254646742305,0.0745438707141626,C#CC(=NOCC1OCCO1)c1ccccc1,3,1.489022356,7500.000000785784
1290,0.99668175077461,0.9361524147486352,0.0113541439854312,0.2758468555205471,0.4386921848738424,0.0543117624806218,0.0660690126594191,0.0101390340728975,0.352995943798975,0.5018040837387936,0.009205005846731,1.0,0.767437038309875,0.3573416951702617,0.4170405389316612,0.9504075863519624,0.0443822863543154,0.5774745261500076,0.0103015391246565,0.0,0.9967197325183174,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.204010577389873,0.4131091515234423,0.1507269510614239,Fc1c(Cl)c(F)c2[nH]c(C(F)(F)F)nc2c1Cl,0,5.241185472,1.6700000010436609
1291,0.5732475695347097,0.7547872878581748,0.0250677962746689,0.2958160575040374,0.3733685144171804,0.0244962839219488,0.0660689078134671,0.0112589689847476,0.3473227131421588,0.4294737457198684,9.134120781371808e-05,1.0,0.7845400582242179,0.3572326667167287,0.323396826545524,0.9497376005521322,0.0059250464290919,0.5878468051016967,0.0227438443993462,0.0219728006738215,0.855658840151973,0.0174717961865183,0.028808479019091,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.2040105722102997,0.4879529415517123,0.0915650242156798,Nc1c(Cl)cc(Cl)cc1C(=O)O,2,1.699029031,4119.999996608917
1292,0.5818362155520418,0.9414063377713072,0.0772065955383122,0.0320192722610011,0.5243054861144196,0.0885426047373648,0.1359580286343122,0.0362398419583583,0.3449566427407217,0.4687777095906633,0.0145387629168595,1.0,0.7760809883626392,0.3568427220236578,0.3055830976560375,0.8461013239618268,0.0508686372244136,0.5238780602441422,0.076069036116449,0.106155529247865,0.9953594622066044,0.0213480304827035,0.0841599117628303,0.2163342108770546,0.0624004672958034,0.0104719470304945,0.174561080054338,0.4852275369519973,0.0902360110915929,O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,3,1.533,12613.743877448716
1293,0.4435656441498303,0.7645616081100487,0.0208159306399572,0.3157023616016687,0.4304558450165053,0.0335765012061443,0.0120448604927038,0.0072497633910528,0.3490487819047395,0.4606646938649124,9.134120781371808e-05,1.0,0.5686047385017109,0.3562875969792769,0.2853535994920231,0.9451998033941104,0.0,0.370859871161673,0.0188861550618702,0.0530777646239325,0.8580544430969754,0.0439062827587329,0.0258422439893656,0.1587868887640995,0.1035216651109652,0.0156069193669519,0.034887893024379,0.4877576108218238,0.0,COc1c2ccoc2cc2oc(=O)ccc12,3,1.334796192,10000.999998664696
1294,0.4423091784473365,0.7441073017292992,0.0140659949721886,0.2753902847877314,0.4784443429958473,0.0353011962482369,0.0661218966704912,0.019454453114988,0.3490876664653775,0.4562260482781393,0.0584224106444807,1.0,0.6124447986425737,0.357454794083047,0.2082776456972406,0.9505819749542952,0.0059250464290919,0.3955376670257748,0.0127619834413893,0.0265388823119662,0.8565429334061302,0.0181055276248427,0.0367478003791365,0.1519621606521327,0.0630450453246703,0.0045344860777466,0.2040193904863573,0.487937996955743,0.0,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.866523626,499.9999994621661
1295,0.5736017412007646,0.7109928106925841,0.0120707060709831,0.2702100997709353,0.4136864479634818,0.023439002723562,0.135864482385507,0.0247586659723081,0.3491630663133028,0.3708822557956274,0.0185727532186544,1.0,0.6464067318996539,0.3574631223499473,0.2168418341024795,0.8453253940350481,0.0,0.3842792575621205,0.0224780445753488,0.0567212543406513,0.8538458265306985,0.0188507852378826,0.0259482421757235,0.1001819202608876,0.0140064392381388,0.0133940297298709,0.1745121570599003,0.488188913355132,0.083007330583849,S=C1NCCC(COc2ccccc2)O1,2,2.006460208,2199.9999976328895
1296,0.4413918851428045,0.7100022867436986,0.0067578534808685,0.2794981214418067,0.3502365945512978,0.0118621935246749,0.0095530203575665,0.0064171610508044,0.3417698982738907,0.313091670150064,0.0591645062370716,1.0,0.4381044047802315,0.3585158951901166,0.1178610781917557,0.9562550784937396,0.0,0.5331079699989894,0.0061313553995079,0.0280895348853616,0.85460939842508,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.03480495221299,0.4880212549509219,0.0,CC(C)=CCCC(C)CC=O,3,1.330901123,7199.999996054686
1297,0.4403878368785245,0.7402959737881026,0.0109622122369801,0.2699872965722483,0.4340151521720612,0.035158504085343,0.1358647156206567,0.0262213534512183,0.3491069348978918,0.3831944116867481,0.0103079165089854,1.0,0.5857569288241865,0.3570605735499737,0.2042503613802923,0.8452625044134009,0.0,0.3761474058647017,0.0214723155115748,0.0,0.853958086965671,0.0126890169052664,0.0247847591779409,0.126759075436381,0.0305022958324329,0.0052359735152472,0.174512157873003,0.4881693287305222,0.0,CCOC(=S)C=Cc1ccc(OC)c(OC)c1,2,2.4107514180000003,979.9999991021263
1298,0.4407817252344161,0.7519120639764031,0.0153170094419921,0.330580750700165,0.3444439853958742,0.0360730931208359,0.0106978613370096,0.0120915713249961,0.3548306182357919,0.4572560913473836,9.134120781371808e-05,1.0,0.5865663446288144,0.3574348878671809,0.2499457298198269,0.9508430783861382,0.0,0.4218054683132737,0.0138970205276485,0.0,0.8541652148614471,0.034062278533337,0.0193452879676082,0.075946877224519,0.0345428495674741,0.0121447317487623,0.0347880292033533,0.4881664625740831,0.0,Oc1cccc2c1OCO2,1,3.167135005,93.9999999321925
1299,0.5736093332445231,0.7140361699616339,0.0224826302975118,0.3215291332355179,0.4810311307176063,0.047020697610018,0.0109118156972407,0.0261957332759462,0.3491439202992212,0.4592903395504042,0.0103079165089854,1.0,0.584164261605995,0.3574423573639483,0.2063544870963433,0.9509015386409104,0.006048062309157,0.3820355924556903,0.0203983405470447,0.0,0.8565655650798177,0.0167050473711174,0.0323608720617238,0.1612881656886575,0.0181914764193048,0.0130272794573251,0.0348438048978032,0.4879291482350925,0.0563201647569305,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,3,1.479016239,10001.00000160541
1300,0.4434252319146232,0.7404107704784777,0.0489558383974346,0.3068250032504953,0.6085604838529304,0.1177657822693858,0.0114951275125095,0.0509148936453098,0.3415545392961236,0.4350290280196888,0.0482058353433089,1.0,0.5516481630549922,0.357205001579268,0.2183929941529752,0.949763607090498,0.0237001857163678,0.3791970811317637,0.0444173057236759,0.053162224019951,0.8576660560627757,0.0332608880590426,0.0634491709652278,0.4115155145725075,0.116253017363529,0.0173279363892382,0.03490593070493,0.4878635044128582,0.0,C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1,3,1.994098392,6251.000006928396
1301,0.9965229138361388,0.9361513293850025,0.0113541439854312,0.2186695789726676,0.41645424172224,0.032587057488373,0.4200766893349204,0.0101390340728975,0.3530980829281162,0.5009116003915077,0.009205005846731,1.0,0.8128971106114149,0.3573634569955264,0.4293319465389668,0.865274941381316,0.0119117249191058,0.5711415886417028,0.0103015391246565,0.0312373603689961,0.9966163827436718,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.9999650942856722,0.4131886693138438,0.1709511200158377,FC(F)(F)c1nc2c(I)cc(I)cc2[nH]1,0,4.164281459,30.000000002922935
1302,0.5740455105984277,0.7435123361233589,0.0202537659098556,0.2717150286977041,0.4592339636003414,0.047792594482617,0.0109741161369035,0.0498048140452302,0.3530620344023398,0.4552162518603798,0.0282301094585504,1.0,0.5887045017405897,0.3572200206783647,0.1777548500089813,0.9498570290997967,0.0060587090966886,0.4198278259458817,0.0183761067509563,0.0572634389105794,0.85421860502489,0.0316833382558209,0.0333039644945584,0.1722466216794635,0.0654095241471157,0.022575319518636,0.0347937175678159,0.4881435393566737,0.073232932157301,CC(O)C(c1ccc2c(c1)OCO2)N1CCOCC1,2,2.031055029,2470.000002376632
1303,0.5877888424503974,0.7579306265894806,0.0586195292860111,0.28660637642094,0.44324158027989,0.0623985551137706,0.0109356287579671,0.0394689082907578,0.3490898168188763,0.4210523426709198,0.0186639580950147,1.0,0.6881777827381438,0.357230688684733,0.1819616816630468,0.9498442647385946,0.0355389693472696,0.5602454111211062,0.053185108026077,0.0529704682847307,0.8556442823838577,0.0181055276248427,0.0479114162119015,0.1027873363656196,0.0717387012358108,0.0045344860777466,0.0348125776390175,0.4879989455423635,0.1982760169068843,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,3,1.686072761,5299.999998815497
1304,0.4401440775521263,0.9378029178343484,0.0276806745976761,0.2489242081525125,0.5738487167927236,0.0496217725536028,0.011976989705225,0.0355853062926765,0.3524255793897253,0.3545145776422592,0.163658331217731,1.0,0.4617188800339973,0.3567112320889216,0.1408387860281403,0.947422456707712,0.0311072381809462,0.3880141440416736,0.0251144914782421,0.0,0.8537222827224528,0.0196465051416564,0.0241764983749033,0.243225588224383,0.0961541017941028,0.0104719470304945,0.034769803043749,0.4882039406553667,0.0,CC(C)(C)c1ccc(OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1,2,2.010956839,4999.999999490205
1305,0.5737474426134728,0.5095735160954057,0.0253647142659197,0.311051115711505,0.312211514660581,0.0,0.005156640992508,0.0265265607887901,0.3524254269887923,0.2136966142528447,0.0190403006249754,1.0,0.4865024252470594,0.3626313002012626,0.0766561525029459,0.9766159304697932,0.0,0.658778069054946,0.0230132361128571,0.0,0.5697724680343185,0.0,0.0178570405962267,,,0.0,0.0174657148712988,0.5356617817335906,0.3734729236573332,NCCCNCCCN,2,2.272911922,700.0000004739139
1306,0.5732453691433783,0.9367698022081276,0.0139551455887883,0.2613138204216268,0.4810912001831877,0.011719501361781,0.011455714938252,0.0133573699008581,0.3524254341416655,0.3334632859116282,0.1152692888959659,1.0,0.4547068495492639,0.3568806277787864,0.1231609964867722,0.9482266497460892,0.0,0.3799974798882786,0.0126614105350119,0.024338748829441,0.8536009979946741,0.0102113322352919,0.0124416613396053,0.1197801048328599,0.0239506741958061,0.0052359735152472,0.0347526456545139,0.488240266828763,0.0485862643669191,CCC(C)(C)c1ccc(OCCCCN)c(C(C)(C)CC)c1,2,2.581929757,800.0000000332744
1307,0.5732552693311319,0.9381363114898188,0.0220194382311605,0.2545909632460242,0.36040587731164,0.0235816948864559,0.0073084381808311,0.0178664818179892,0.3473390428136395,0.3855581725783824,0.0662196999478287,1.0,0.5636621810776156,0.3607318193557366,0.1280938887091161,0.9670174010032576,0.0055595223406923,0.523421430940112,0.0199780894739677,0.0,0.8556754683706946,0.0767376666277521,0.0177963271334613,0.0361956852362891,0.0072535438822354,0.0775140570747153,0.0348073330815236,0.4880087441791788,0.0961813544371534,CCCC1OC1(CC)C(N)=O,2,2.099578442,1250.0000004272822
1308,0.5761602897861382,0.9363692187520836,0.021120766444308,0.2688147776787442,0.4994321245333518,0.0353011962482369,0.0114922391798684,0.028092715487972,0.3490997341056782,0.438453182631691,0.0579548632381597,1.0,0.5803802721718888,0.3568037556147436,0.200290973748779,0.9478696955252542,0.0055595223406923,0.395453171399297,0.0191627305544081,0.0791425337344438,0.8565628007008412,0.0349624134000897,0.0328042229206786,0.199285747092926,0.0463244140048003,0.0172787126003159,0.034841726650754,0.487937852795491,0.1096761163307401,CCOC(=O)C(C)(C)Oc1ccc2c(c1)C=C(n1ccnc1)CC2,2,2.008594849,3200.000003632615
1309,0.9965232618865534,0.9361518148138974,0.0217660682119598,0.2758490860493976,0.4480936404889549,0.056168752374829,0.0109599949250427,0.0228521136298968,0.3491022893556096,0.5010082503010426,0.0194215811479027,1.0,0.7655678300153603,0.3571700255914464,0.2553343078374824,0.9498180028952652,0.0178367713481977,0.4141895433063096,0.0197482085451051,0.0,0.9966175735572572,0.0424963919914811,0.04282710700955,0.1099155938170617,0.0610292439899824,0.0153025948741964,0.0608763227501082,0.4131884133030987,0.1430894229760323,CCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.809894565,39.999999962340645
1310,0.4429304674920258,0.7102745540627113,0.0171697777073972,0.3320843560346742,0.3147856853805497,0.0354438884111308,0.0054461121451191,0.012131138249959,0.3488660073149303,0.4061275493944625,0.0394734512273189,1.0,0.5584087694724108,0.3623910890508507,0.1506262401777918,0.9747681204524424,0.0118500928581839,0.4761771014293146,0.0155780248199565,0.0561790697707233,0.8573302771993428,0.0,0.0178183851808861,0.0298114743736508,0.0072535438822354,0.0,0.0348666563645677,0.4879425670501114,0.0,CCC(=O)OC(=O)CC,2,1.741508811,2359.999998430551
1311,0.5737423420777159,0.504191199226091,0.0150636394227914,0.3116426522696461,0.2363822512865371,0.0,0.0050361770524919,0.0204189542789848,0.3524214291955359,0.205881387341324,0.0095658209163945,1.0,0.4771253656527126,0.3626670406894077,0.0685520676244147,0.976720842890323,0.0,0.6552436369934004,0.0136671395987859,0.0,0.5696341536243698,0.0,0.0117269315642043,,,0.0,0.0174702053760092,0.5356498599373212,0.3678961858107358,CNCCCN,2,1.967061506,951.0000006952309
1312,0.5752683933851805,0.7714398143706889,0.0122528157722836,0.3009203142457078,0.4195354343945616,0.0,0.0117189211867679,0.0046793881286322,0.3545079649231481,0.343250425969502,0.0379892600421372,1.0,0.4962090272786476,0.3566080255161277,0.1865441829740707,0.946975170268867,0.0,0.4371287961389384,0.0111168980442161,0.1283199862652446,0.7171978198153698,0.0649794994312192,0.013117420490383,0.1850286102216562,0.0768312661215753,0.0405514612556983,0.0176206778699438,0.5352901321852183,0.1646073890571034,Cn1c2c(c3cc(N)ccc31)CCCC2,1,2.941812942,229.00000022918186
1313,0.4426000677033215,0.7398195015333643,0.0208238484530572,0.2644010389558858,0.463392176641371,0.0471633897729119,0.0079637408461588,0.0254887345313112,0.3488879737600546,0.407854279522349,0.0788555612468242,1.0,0.499055807033069,0.3601314200984041,0.1308306214778952,0.9640064981414994,0.0,0.4100241669750438,0.0188933388408972,0.0,0.8568344357127522,0.0084593446035109,0.0248879672990698,0.1465960932079269,0.0726556814345314,0.0181379443109865,0.0348577703822554,0.4878635251214657,0.0,CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C,2,2.014432893,2751.0000025624495
1314,0.5741627206579587,0.7481825277911077,0.0267582493715235,0.296790997333366,0.4625686005913515,0.0235816948864559,0.0660273792358309,0.0446384738265778,0.3490996730613641,0.3937123991371896,0.0205244918101572,1.0,0.6338094882848209,0.3572254050165305,0.1683231473397359,0.949798282136922,0.0,0.3765890822580275,0.0242775812216016,0.0838023212225456,0.8556619031841899,0.0160413042753415,0.0375289870102296,0.1083099655295674,0.0737783374074686,0.0045344860777466,0.204001786217194,0.4880091078219615,0.1833036766101496,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,2,2.665930245,647.0000000922582
1315,0.4422719408946671,0.7069631744449972,0.0104119242265286,0.3007821383723733,0.4571758178609632,0.0235816948864559,0.008942961388333,0.0127756549743119,0.347333041086497,0.391537429645509,0.1342182483131277,1.0,0.4382598425094776,0.3591372966781307,0.1107966240706933,0.9592944661430336,0.0,0.4099018970480474,0.0094466694204486,0.0302896683678868,0.8565178461340163,0.0,0.0120640284503302,0.0250572868156203,,0.0,0.0348393243014028,0.4879542324049906,0.0,CCCCCCCCC=CCCCCCCOC(C)=O,3,1.450925828,10000.999992468933
1316,0.5741049362742989,0.7161556729277603,0.0268690987549238,0.3025373283149254,0.502926565969098,0.0471633897729119,0.0109254851300227,0.0502271672076436,0.3472764707901167,0.4124353458490173,0.0578631915832049,1.0,0.5754306852122406,0.3572620231836509,0.16322717286637,0.9500928354553324,0.0059250464290919,0.3798928359058292,0.024378154127979,0.0875531072784663,0.8566093320560983,0.0167050473711174,0.0385984947967008,0.1462812926334466,0.0157480532667784,0.0232531462657987,0.034847029909834,0.4879082455968607,0.1050946768890923,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,2,2.664184793,754.9999993259428
1317,0.5747150482513559,0.7329416696220421,0.0259268789960212,0.3423180536418562,0.423869302283284,0.0471633897729119,0.0098840717630083,0.0305269638591037,0.3488884229008489,0.4437349102282097,0.0205244918101572,1.0,0.6278189788561824,0.3581527774900337,0.2035089470702378,0.9545895742397876,0.0118500928581839,0.4139417295728546,0.0235232844237711,0.0271096853185327,0.8568396958849102,0.0084593446035109,0.0312486835779926,0.1022017070515697,0.0426752498792811,0.0046831970833925,0.0348577472402241,0.4878635258450886,0.0793226128514908,CCOC(=O)c1ccnc(C(=O)OCC)c1,2,1.909258078,2750.999999021148
1318,0.4399839005393704,0.7107032480899145,0.011662938696332,0.322406442939065,0.3385720945021622,0.0243535917590549,0.0106757993400599,0.0185822838497767,0.352709798421431,0.3343150770554189,9.134120781371808e-05,1.0,0.5303441805156587,0.3574631244651802,0.1854275736169537,0.9510662559732256,0.0,0.3827200795116198,0.0105817065067078,0.0,0.8535986727858,0.0063445084526332,0.0123014344399418,0.0490511187960401,,0.0069812980203296,0.0347571848588696,0.4882128725743859,0.0,OCCOc1ccccc1,2,2.002888832,1372.4999985123807
1319,0.9956566631674232,0.959922926692926,0.0423484233654664,0.2341742133764864,0.5734809383273517,0.09438421971566,0.0108588655951317,0.0532273314223477,0.3488290476872809,0.4101271019989583,0.1336576122056584,1.0,0.5597018123509394,0.3575771981922953,0.1769818081887343,0.9515928479774212,0.0638910547059705,0.4196169584425712,0.0384224421256801,0.1553364084170186,0.9951933066076044,0.1070600479184813,0.0484372484359992,0.2869002309073514,0.1198428433744635,0.0742681075215429,0.0608288034172152,0.4132593763024134,0.0,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.100882951,4000.000004405401
1320,0.5741048177339014,0.7405117561189184,0.0128031037827352,0.3115797002648226,0.5204695068327736,0.0118621935246749,0.0117646183372079,0.0308352895099682,0.349144571980123,0.3429099815032846,0.038731355634728,1.0,0.5097436170696397,0.3568256181410163,0.2057866152899228,0.9479905932838782,0.0,0.5471243366268854,0.0116161706865896,0.1388656266505999,0.8556429021030147,0.0480956428310744,0.0200600339817518,0.309552156571972,0.0540150152844041,0.0280182453147625,0.0348051667434832,0.4880206906363656,0.0988112765949863,Cc1ccc(C2=CCN(C/C=C/c3ccc4c(c3)CCC(=O)N4)CC2)cc1,2,2.855,500.5771119131381
1321,0.9965235545789785,0.9361827278233948,0.0355470219125477,0.2750033778385005,0.4820897209447976,0.0823515222048698,0.0111720623483141,0.0215831932869713,0.3472655197217106,0.4735003057639479,0.009205005846731,1.0,0.7394578333541386,0.357208880696392,0.2720694350742121,0.9498803332017566,0.0232846357662401,0.587408944695202,0.032251575941524,0.024880933399369,0.9966180232106884,0.0268670074101802,0.0468656095540028,0.1893917350624096,0.0956728887406726,0.0104719470304945,0.0608763473788877,0.4131882045130448,0.0589053294185477,O=C(O)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1,2,2.495864737,999.999999961549
1322,0.9965245534087022,0.9422182899980543,0.0574516518537579,0.0300545321904547,0.5300055348408844,0.1012850024573647,0.1359163746636219,0.0574277479619456,0.3490325218434011,0.4931603418767001,0.0166212461085717,1.0,0.8595598347429533,0.3586730445961569,0.2511716138416299,0.8468440111419057,0.039306044773253,0.3927623923121409,0.0551355040318959,0.0271096853185327,0.9966193073748882,0.0215322900275122,0.0945693201095782,0.0838408120208917,0.0593759078265881,0.0078247811925409,0.1745470897249687,0.4131877295046666,0.2184810744514236,COc1cc(OC)nc(NC(=O)N=S(=O)(O)c2ncccc2OCC(F)(F)F)n1,2,1.941865085,4999.9999950020565
1323,0.5748952856003886,0.9377888818391772,0.0190225459728023,0.2522815890132697,0.5644081805123032,0.0235816948864559,0.0111460618476639,0.0696902759368944,0.3491176434745301,0.4640428740791658,0.1410900987139753,1.0,0.51723867140245,0.3571305539418016,0.1394973879166163,0.9494768861634248,0.0,0.461859602087078,0.0172590291122644,0.1366654931680746,0.856618359549679,0.1120536025786027,0.040874664190868,0.1665566292419061,0.0531290427330158,0.0941202759603615,0.0348395413475235,0.4879534680392486,0.151835734642713,CN1CCC2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCCCC4)ccc3N(C)C12,0,4.500807572,15.30000001142222
1324,0.5740677215716323,0.9390226412887398,0.0226568221857123,0.0205640180347146,0.4821271035769956,0.0576856568244095,0.1429085237458756,0.0381041751078563,0.3490683457529623,0.4734105737492259,0.038263808228407,0.8692120817645426,0.6970325484948805,0.3572206614679438,0.2001203563018984,0.8270241046964296,0.0126412114032163,0.3877955135729491,0.0356064007471129,0.1454674109835199,0.8566924255745545,0.0514704013165773,0.0515703060389344,0.0884772892282439,0.0456588129002588,0.029405360275171,0.1748346435641571,0.4879195108475844,0.05926759357856,COP(=S)(OC)N(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.362177004,150.0000000134528
1325,0.575033416841279,0.937856754774787,0.0233140006730141,0.0188792513874646,0.3678058843556072,0.0351207343328839,0.1406055888540893,0.0376375413907327,0.3513574724091438,0.4037506609957788,9.134120781371808e-05,0.8785279169901884,0.7900009015676743,0.3637131405884228,0.1914396231843797,0.8360861482155478,0.0057297577666076,0.5330454762329424,0.0428512418957992,0.061935490103266,0.8541509481545174,0.0,0.0436814606737687,0.0129087470659252,,0.0,0.174664552110808,0.4881191062583472,0.0959195861316027,C/N=C(\O)CSP(=O)(OC)SC,1,3.360333971,100.00000000688986
1326,0.4413918227417783,0.7107033488264283,0.0067578534808685,0.31516165685488,0.3385720945021622,0.0118621935246749,0.010943447339634,0.0064171610508044,0.3417851626158448,0.3150129509422961,0.0190403006249754,1.0,0.4810624671674383,0.3572471136363026,0.1993293912215254,0.9500491381991444,0.0,0.5331515196839468,0.0061313553995079,0.0280895348853616,0.8546094334290011,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0348049500111575,0.4880212638159739,0.0,O=CCCc1ccccc1,3,1.2526200509999998,7499.99999634247
1327,0.4429332564154395,0.7371594093922282,0.0171697777073972,0.2730705926605969,0.4530642944960679,0.0354438884111308,0.0098744909457204,0.012131138249959,0.348914757822879,0.4231579991481992,0.079597656839415,1.0,0.4863852587454007,0.3582996323685481,0.139413286768791,0.9551788933888762,0.0059250464290919,0.4772517768866782,0.0155780248199565,0.0,0.8573335151158173,0.0265648722283537,0.0182341045578524,0.1327794193299306,0.0905178284070806,0.0119392708352356,0.0348667363093158,0.4879423260118679,0.0,CC(=CC(C)CC(C)CC(C)C)C1CC(=O)OC1=O,2,2.018963065,2549.9999970841345
1328,0.5732445138239453,0.7033420263260498,0.0183099427938003,0.2889427846587689,0.204328640270571,0.0126340903972739,0.005304965699574,0.0180110922189059,0.3521601520351288,0.2566924267727505,0.0193148488112453,1.0,0.5572116835898746,0.3624218525304785,0.0749787823296634,0.9752856561687718,0.0,0.6938270977214767,0.0166124889998383,0.0286317194552897,0.7113010613294094,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0347353272366692,0.4883122701088851,0.2082107903580994,CC(O)CN,2,1.641,1716.736117203319
1329,0.9969867557175888,0.9365264747934916,0.0586314060056612,0.2752501284495941,0.667332111629209,0.1141666828206438,0.0661521138868991,0.0223297589565691,0.3488888541253468,0.4736784730174384,0.0183186704856483,1.0,0.7670732179798025,0.3558915224878525,0.3319743819426333,0.9434210245922278,0.0464459416636315,0.5366927465679501,0.0531958836946175,0.0471268450854866,0.9970908839837388,0.0913981633886228,0.1221877451985895,0.0,0.505255184186881,0.034952356255103,0.2040282289573857,0.4130334295721263,0.1243228451220548,O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O,2,2.529214585,2751.0000022516374
1330,0.1371472342349915,0.7285358185500435,0.0,0.2881086656798086,0.339655642293069,0.0,0.0104511286408286,6.257541731269304e-05,0.3529546484159804,0.2581429105752592,0.0496900265284907,1.0,0.374577300826533,0.357751024083574,0.1312192054314444,0.9525142108194043,0.0,0.5952105234236038,0.0,0.0,0.5760811665663402,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0090689721554932,0.0025848466252452,0.7866212746824359,0.0,CC1=CCC(C(C)C)=CC1,2,1.572005395,3650.000000155316
1331,0.4410081108258092,0.7066555516824988,0.0109622122369801,0.0599295214217497,0.520033177151541,0.0335766908642588,0.1355710570920987,0.020098969839341,0.3524254231292273,0.3529273807601177,0.1750845495178147,1.0,0.4632341036007011,0.3607711898542426,0.1015145465633702,0.8720939781466411,0.0085386108424209,0.5404276549263649,0.0148273199116395,0.0,0.8539666880111163,0.0,0.0277614799636876,0.1399651920185186,0.0072535438822354,0.0,0.1650565712306213,0.4882693808939269,0.0,CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC,3,1.829452144,6200.000005755878
1332,0.4410800458910207,0.7420688355639948,0.0262792216789722,0.2584378137464269,0.5666902531965647,0.071231597206179,0.0114012575010644,0.0496224110037326,0.3526651189675241,0.3837151598670794,0.084864209891107,1.0,0.5202729026200987,0.3572745836566935,0.1942046470216755,0.9501787837200596,0.0304782262979326,0.5003547528895091,0.0238429625904707,0.0289035036829259,0.854303198227844,0.0544289734714327,0.0399344727594111,0.3830717124251583,0.1178852604159002,0.0391207691614196,0.0348091026821891,0.4881266321392712,0.0,CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O,3,1.679915655,10001.000008860492
1333,0.5747181156402779,0.9368505742524744,0.0246719056196678,0.26008893918978,0.4782395629368403,0.0362157852837298,0.011871814725591,0.0229759964532162,0.3473105137645009,0.4039448100582488,0.0666872473541497,1.0,0.5566609402974493,0.3565044484105435,0.187753463993741,0.9464422051435804,0.0114845687697843,0.5025822870659772,0.0223846554479984,0.0476976480920531,0.8556691671980379,0.0617362624431415,0.0251118696756594,0.2118684865393112,0.0947899944149648,0.0263278201185753,0.0348405511158787,0.4879384736510845,0.0626715553104802,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1,3.48529695,94.00000001286323
1334,0.4422970913111423,0.9379381463957002,0.0140659949721886,0.256531342755829,0.5127698128194799,0.0353011962482369,0.0662907952612877,0.0060968568336358,0.3491061246147713,0.3999432908670746,0.0302735197050079,1.0,0.5815738075844644,0.3572628259655219,0.2453040355169664,0.9500802069184155,0.0,0.4113420795949305,0.0127619834413893,0.0,0.8565428331911455,0.1474647447025123,0.0306895071287047,0.2132876221291535,0.0771232744034252,0.1694094353208504,0.2040149932987441,0.4879394510223658,0.0,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,1,2.983442639,406.4999996850265
1335,0.4404986767599432,0.9358576363426936,0.0172291613056473,0.2630058167911718,0.4012932230342173,0.0468780054471241,0.0065654473257524,0.0514594012104654,0.3552332070549666,0.3251878675217599,0.0370541652294952,1.0,0.5324292206495541,0.3614812314971914,0.1340534963092309,0.9706904024613988,0.0,0.496923398342981,0.0156319031626587,0.0,0.8539924006534902,0.0265298193667373,0.0257227831092338,,,0.030963407730069,0.0347828126823587,0.4881886303791226,0.0,CC1(COCCOCC2(C)CO2)CO1,3,1.4331497030000002,7459.999996764501
1336,0.4422721603251274,0.7078349556372057,0.0104119242265286,0.2984155598671867,0.5302423836493586,0.0235816948864559,0.0077028063847675,0.0127756549743119,0.3491173280051127,0.3898570318796114,0.2479120048160983,1.0,0.4116180370639238,0.3609476158941769,0.0993231651829143,0.9681385510373496,0.0,0.4102353349593635,0.0094466694204486,0.0280895348853616,0.8565189021810612,0.0,0.0124554537514058,0.0529656476808315,,0.0,0.0348393549483758,0.487954105757014,0.0,CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC,3,1.675684081,8962.999999630229
1337,0.5761748413924901,0.71072641717944,0.0173558463152477,0.3110362864948213,0.3199667788572504,0.0,0.0054872818777705,0.0163336137992941,0.3527100143131459,0.3213813440905075,0.0192231771562905,1.0,0.5478968668201051,0.3620926855904108,0.1422992400190493,0.974412700888755,0.0,0.4695832715633345,0.01574684362709,0.0828510900923551,0.7156973932987017,0.0063445084526332,0.0194395998116139,,,0.0059238278059911,0.0177035668722115,0.5351719432924434,0.4065715221539075,NCCCn1ccnc1,2,1.847097598,1779.9999990247488
1338,0.5732454232370598,0.7400874839539087,0.0103010748431283,0.2822968305209721,0.3444451553734658,0.0,0.0112616453525405,0.006170181927118,0.3548459551962645,0.2903177876958847,0.0279555612722805,1.0,0.4760734024146611,0.3570805523407579,0.1850720862199947,0.9492349294432546,0.0,0.5879777637312498,0.0093460965140712,0.0264315859727644,0.5931704296646532,0.0350128756908236,0.0058704410274425,0.123848503844629,0.0274166778706938,0.0332528979034752,0.0174248525396238,0.5357766441311319,0.1105001517847348,NC1Cc2ccccc2C1,1,2.611267062,325.9999996331052
1339,0.5959005660724619,0.7594752252174704,0.0154714067974425,0.3247788698522116,0.4296082084609736,0.011719501361781,0.0109214903933417,0.0099495211309335,0.3545310403307289,0.3923165196686342,0.0199652727488814,1.0,0.6046974941728638,0.3572606029384568,0.2159984851014446,0.9500810288602456,0.0,0.4320036053402589,0.0140371042186742,0.0838023212225456,0.8539687932902892,0.0499839048531477,0.0275154722371729,0.1103511721442744,0.0688376228619024,0.021870875097482,0.0347527605882531,0.4882400670705515,0.242348314502539,Cc1nn(C)c2c1NCc1ccccc1O2,2,2.199416357,1360.0000011157179
1340,0.4541915601591964,0.7084432786087558,0.0281319899443773,0.2984154148566044,0.5629940276091752,0.0713481276473884,0.0077100148163332,0.0258649057631022,0.348866863324596,0.5820651471610023,0.2479120048160983,1.0,0.471151129823354,0.3609498242993635,0.112308913405826,0.9681581555393032,0.0122194544871628,0.4482663940045568,0.0255239668827786,0.0,0.8677820748203954,0.0,0.0380731926545988,0.079347101109858,0.0048356959214902,0.0,0.0356083793140315,0.4829806977430321,0.0,CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC,2,2.272137824,2751.0000019648014
1341,0.3450498739461474,0.9349709864905598,0.0,0.0207330911841688,0.2930570363628807,0.0,0.6409998468750289,0.0120751197204116,0.3524221837061264,0.4014362658446943,0.0184844089348884,1.0,0.6969282502029283,0.3627450223902523,0.3509334641071288,0.4905702822792076,0.0059586816922515,0.7227006087030895,0.0,0.0257235867297421,0.3049072534919012,0.0,0.0292337349621481,,,0.0,0.2040615110116943,0.7945424829378291,0.0,ClCCC[Si](Cl)(Cl)Cl,2,2.595510563,538.0000004894613
1342,0.4423304220235686,0.7299426052021202,0.0140659949721886,0.3486012067983788,0.372594811789681,0.0353011962482369,0.0109137504726883,0.0204712327811161,0.3490408809523802,0.4194157699139391,9.134120781371808e-05,1.0,0.5597969873106867,0.3572563209416464,0.2076249197266738,0.950030854120489,0.0,0.3751014930694388,0.0127619834413893,0.0,0.8565379086654445,0.0094099417609976,0.0182159477671079,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348426928393825,0.4879348546055022,0.0,COC(=O)c1ccc(OC)cc1,3,1.345507038,7499.999991767029
1343,0.4402821411748465,0.7381872504313841,0.0480532077040321,0.2599921599433034,0.3686470853775571,0.0758045423836435,0.0065123019240349,0.0690744778357842,0.3524252994539285,0.3541329646343363,0.0361190704168532,1.0,0.5678713542842355,0.3613746826986068,0.1217316392631894,0.9699392760496068,0.0373506280921243,0.6893157393849143,0.0435983549146027,0.0,0.7120804779915503,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.0347824719302833,0.4882574973658665,0.0,OCC(O)C(O)C(O)C(O)CO,3,1.260438199,10001.000000865457
1344,0.5743382436175091,0.7521562571012961,0.0062194421900671,0.1188472235180306,0.4857947070977054,0.011719501361781,0.1356457866423034,0.0396837738741894,0.3524377796635777,0.354329369218761,0.0240132426254404,1.0,0.5761002612544123,0.3574139061067879,0.2003313664865175,0.8492505731869041,0.0,0.3753091582810852,0.0147303388947755,0.0980037038036906,0.8535879784439597,0.035421707009855,0.0275326004541727,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.1745017002447115,0.4882211305625117,0.121819388588024,COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,2,2.634234263,730.0000006815717
1345,0.5745825202159491,0.9377894674034416,0.008008867950672,0.2513870292525852,0.4846854824266904,0.0237255842306579,0.0110601828427066,0.0367288916020242,0.3552341499720965,0.3575041918814599,0.0841520155861297,1.0,0.4641941280503688,0.3571966165019826,0.1379007262481148,0.9497914736551684,0.0055595223406923,0.522362689457877,0.0072663924857671,0.0842686046560849,0.7121784641394279,0.0222373995836733,0.0135262595148883,0.1370021399272113,0.0072535438822354,0.0756407638879002,0.0347353950814712,0.4883121381774078,0.0645760566432882,C[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1,2,2.487704437,984.0000010693742
1346,0.4413914802978957,0.5063098201342278,0.0067578534808685,0.3190383583530323,0.2363822512865371,0.0118621935246749,0.0084326083977875,0.0064171610508044,0.3415462183338384,0.3132690904196059,0.0190403006249754,1.0,0.4924846045054522,0.3595156799810288,0.1426021339562097,0.9611378994074066,0.0,0.5331484200983915,0.0061313553995079,0.0280895348853616,0.8546091390581649,0.0,0.0056290790778658,,,0.0,0.0348049394356925,0.4880212957222574,0.0,C=CCCC=O,2,2.132497249,619.9999997135093
1347,0.5732449672182016,0.7283897890248371,0.0263188107444723,0.2861962092513988,0.3568538620714234,0.0252681807945478,0.0109467995242699,0.0170027960624057,0.3525897083166951,0.337344959456319,0.0090982735100735,1.0,0.6031889676445242,0.357234543092859,0.1772298937866642,0.9499416897460564,0.0060587090966886,0.6199695390170099,0.0238788814856054,0.0286317194552897,0.7122151449855749,0.0115556796277628,0.0172815153220846,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0347445987023777,0.4882607851405652,0.0969873809142091,NC[C@H](O)c1ccc(O)cc1,2,2.091783215,1240.0000005907755
1348,0.5739816436592153,0.9390098580554548,0.0221065341752607,0.0205637530157865,0.4584284978523719,0.0461088476255224,0.1429084732184352,0.0300843847938676,0.3489242325067523,0.4228166418570019,0.0205244918101572,0.8584619185430931,0.7338137505042872,0.3570662153158416,0.2372777721656601,0.8270244380399555,0.0183199120833945,0.5369672041103939,0.0351071281047394,0.0,0.8558974781007952,0.0549442366136861,0.0456328981330891,0.1070403503444903,0.0615483608011545,0.0262001326249781,0.1748346415843865,0.4879716171930657,0.0729449252097757,CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O,2,1.783242385,4929.999997793911
1349,0.5746770882016408,0.9375032343480996,0.0233813020843642,0.2449658813073507,0.4942116324707,0.0590267804788949,0.0110056297962017,0.0674448062487957,0.3491276435607604,0.4116021067777253,0.0726240029423552,1.0,0.5635303554167406,0.3572155336955434,0.1769868049304823,0.9498888786303782,0.0058740282821991,0.4135840613830021,0.0212136994666043,0.0561790697707233,0.8565670029039025,0.1921259336260765,0.0326397171146079,0.2049823225075828,0.1401111639669332,0.1675118416320613,0.0348432802717412,0.4879313108925898,0.0612406450409099,C[N+]1(C)[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21,2,1.971484594,3399.9999998979956
1350,0.9961203699673262,0.937937959962515,0.0140659949721886,0.2565519981761472,0.5049155832671899,0.0787506062327344,0.0111902827058711,0.013284044807376,0.3490778071673063,0.4359310614922048,0.0502391229010304,1.0,0.6311239945323899,0.3570699956279899,0.2035545854609271,0.9491540553143444,0.0590556284054735,0.4163761485207979,0.0127619834413893,0.0311036371654511,0.9956878298458866,0.1346764085636293,0.0422675561874361,0.1186410186963425,0.1800933143868723,0.1521768792599991,0.0608561655775888,0.4132060471435063,0.0,CC=CC1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C,2,2.012652866,3500.00000342207
1351,0.5911807491544077,0.7250564014959285,0.0165878184445456,0.2960784730804534,0.2941487800783422,0.011719501361781,0.0039420427583727,0.0257332764311133,0.3418070562832939,0.2976886712630366,0.0194977253425604,1.0,0.6459937053042618,0.3636619867855691,0.1166336614016986,0.9814435275923752,0.0,0.5116346452177907,0.0150500170614751,0.061935490103266,0.8586066694073996,0.0,0.024479075340172,,,0.0,0.0349007607772406,0.4858764028277552,0.3007081286622282,COC(C)N(C)N=O,1,2.69217102,240.00000008857054
1352,0.574674958625397,0.9352024601271828,0.0,0.259337648380932,0.4927648543137876,0.011091493833384,0.0109288262389847,0.0254591729411071,0.3526078686914581,0.36886511418961,0.1336590292518519,1.0,0.4039165086900684,0.3572734853286911,0.1127328377432554,0.9501844672391828,0.0,0.5227723130287272,0.0,0.024338748829441,0.5754776320720912,0.0063445084526332,0.0073651274542326,0.0514010342320272,,0.0069812980203296,0.0175632147255595,0.5354331355480679,0.0577645201472183,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1,3.011372012,323.9999997172848
1353,0.9958101936895444,0.9400810908279223,0.0388487499752568,0.0313304992684186,0.6043085120888774,0.066275614612174,0.1359126929100136,0.0358601915686096,0.3467062690032788,0.4252348022768368,0.0197823962175663,1.0,0.7633673093141324,0.3567481241235499,0.3102596577959705,0.8464657216051811,0.0442683201752075,0.5007555477552819,0.0382572152080601,0.1240943426830713,0.995352143525799,0.0892628618033687,0.0813252743661437,0.5133155651961697,0.370870966101516,0.0340943560545208,0.2040194044605038,0.4132079116294385,0.092573976715482,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F,2,2.381976427,2751.0000023276984
1354,0.5760893546539425,0.7521385678224123,0.0144183376551396,0.3010320543773365,0.4292357402208575,0.0,0.0112483918178543,0.0193189926631954,0.6348677458524753,0.3181828497702836,0.0379892600421372,1.0,0.5209648743110953,0.3569857139396353,0.1810113897928407,0.9488084632262264,0.0,0.5522296962136565,0.0130816616080889,0.0535126528546587,0.7164794824318498,0.0272792281255062,0.0202178317407687,0.167353080529782,0.0456588129002588,0.0249230832162078,0.0176899694689827,0.5352395743154836,0.2378519630882042,c1cc2c(c(NC3=NCCN3)c1)CCCC2,1,3.054290429,189.9999999434141
1355,0.5741565942884417,0.7522434294235691,0.0184524634296007,0.1191315999468541,0.4442637514216965,0.0354438884111308,0.1356644573552659,0.0305951153746238,0.3472289680008955,0.4709342067736016,0.0379647779658519,1.0,0.6366016615944823,0.3570073038608176,0.1980219461862051,0.8489770888137359,0.006048062309157,0.4619938762516764,0.0258292774914243,0.0825380723239191,0.856690901110948,0.0166750357136659,0.0311736230449663,0.0731742453890186,0.075581710107744,0.0045344860777466,0.174502608405324,0.4879131518775882,0.07126594843895,CSc1c(C)cc(OC(=O)N(C)C(C)=O)cc1C,1,2.749,476.5189634772466
1356,0.602717407227708,0.9409884618977012,0.0638729982778756,0.0322146305937671,0.5369479830628621,0.0692208829634841,0.1359167414873846,0.0295328129185959,0.3455472162660166,0.4518601331986956,0.0073150520623366,1.0,0.7323522205493777,0.3572300705395846,0.2872420790971865,0.8461927693554788,0.0159681533776035,0.5308232962603818,0.0609615488227581,0.0,0.8557405761855612,0.03286865724885,0.0684479043791004,0.2430632367850562,0.074945346280437,0.0173279363892382,0.1745516976118825,0.4878461690614365,0.1712396612068153,O=C(O)c1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)ccc1O,3,1.754766118,7499.999993956054
1357,0.5815817719287504,0.9389860488015844,0.0256695500702705,0.0205624548915803,0.4685895786365016,0.0345652543005936,0.1429084813915048,0.0229927234490078,0.3473421670225208,0.4342014058962073,0.0382638082284071,0.8873329979270594,0.7560067194703846,0.3572407803948252,0.2291620763552661,0.827024418462525,0.0114799567110164,0.4386803518213447,0.0383398286668701,0.134679952363953,0.9952013766222436,0.031896209278509,0.0528929587275872,0.1048122863413933,0.0239506741958061,0.0310467207584521,0.1748346422488929,0.485286311633967,0.1325475907435589,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCCCC1)O2,1,3.099408518,249.99999981324314
1358,0.574104336709804,0.9356491685741554,0.0164571745283952,0.2580881421762323,0.4583080122210671,0.0235816948864559,0.0109470963677192,0.0433013899432811,0.3491623755312011,0.4600834313800146,0.0367796170432253,1.0,0.5704232273132908,0.3572502080827119,0.1777601702210796,0.9500654787540732,0.0,0.4342035882299731,0.0149314847075303,0.1420742281365924,0.856615315568361,0.0459509950588138,0.0266523905981003,0.0819596260518769,0.0018133859705588,0.0334621439467752,0.0348394472694747,0.4879538631190816,0.1394028855430669,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,1,2.775054459,436.99999996762847
1359,0.1406114420107294,0.7294938776174964,0.0,0.3470884328339916,0.3203385613453064,0.0,0.0112842802515042,6.257541731269304e-05,0.3473831282947258,0.2914716157034936,0.0103079165089854,1.0,0.3889037053589472,0.3569636327601636,0.194526716823808,0.9486630750627312,0.0,0.5915299170895938,0.0,0.0,0.587302925778987,0.0051802694592421,0.0,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.002790907540117,0.7853607447499769,0.0,C=C(C)c1ccccc1,2,1.382344231,4899.999997106982
1360,0.9958087930737832,0.9409702847973233,0.0199014232269047,0.0313043197411018,0.4657895840063563,0.0425512275628241,0.1359314426480228,0.01993409327141,0.3457579436097305,0.406496320630276,0.0097486974477096,1.0,0.7656624259818264,0.3574333398975849,0.2541162245019446,0.846127220152712,0.0214971535897492,0.5224900231044036,0.0210664319965517,0.0807582529490316,0.995348302089234,0.0217613412925342,0.0441151290414542,0.1385022385947475,0.0316580526978606,0.0106436637087767,0.1745508685136856,0.413207911629431,0.1318420644513747,CS(=O)(=O)N(Cc1cccnc1)c1ccc(F)cc1F,2,2.448140371,1062.999999847192
1361,0.4421500661463566,0.7097795803136887,0.0140659949721886,0.0546710107950682,0.3338920109842428,0.0336788742236962,0.1356942070127944,0.0124033920325368,0.349093578867242,0.5174837496389467,0.0589715070170204,1.0,0.5802903161838924,0.3622396627100103,0.1160840066671958,0.8703361311518588,0.0081936662536493,0.5401519703756961,0.0211921481295235,0.0,0.8546244582857577,0.0,0.0253338489769053,,0.0036267719411177,0.0,0.165076374073025,0.4881262468759388,0.0,CC(C)O[PH](=O)OC(C)C,2,1.990069721,1699.9999997661128
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1363,0.5736088180948646,0.7148061676165356,0.0195292860112037,0.2978476178525293,0.3988977150794286,0.0244962839219488,0.0660277103319461,0.0111961671869409,0.3491144343458487,0.3675225038550878,0.0103079165089854,1.0,0.6754587963910964,0.3574361563963846,0.2431514571262269,0.9509707336537486,0.0,0.5584745400570974,0.0177187909699897,0.0734770757811754,0.8556436311734584,0.0125062767852494,0.0239482499222809,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.2040017839631378,0.4880122788818253,0.0896693791431304,C/C(Cl)=C/C(=O)Nc1ccc(O)cc1,2,2.127,1579.8438681997384
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1387,0.5736073020421382,0.7399632042655923,0.0231833567568637,0.2927477155427768,0.478054630149476,0.0362157852837298,0.0109519342893844,0.0183833551606811,0.3490891363049596,0.383204180826612,0.0680797668843766,1.0,0.5322372747111155,0.357248596681756,0.1551293308020883,0.949985749451534,0.0,0.3803564902978662,0.0210341049909304,0.0567212543406513,0.8556563330263115,0.0144410045370474,0.0246721357076549,0.155386737921732,0.0305153670809316,0.0052359735152472,0.034808813132821,0.4880043514533881,0.0570051740208541,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,1,3.31433957,148.10000012589202
1388,0.5761576080675834,0.7418272161215532,0.02182149290366,0.1126465949472374,0.4500694260977679,0.0244962839219488,0.1358737817535128,0.0209140110238597,0.3473799325701303,0.4177807954658753,0.0286976568648714,1.0,0.676508067457025,0.3578219030439414,0.2561206312670315,0.8449919505146924,0.0059250464290919,0.4750340391808092,0.0299419909843573,0.1212730176433781,0.8556594241885874,0.0409188421882593,0.0321922350449851,0.1669688765090764,0.0610292439899824,0.0520918816815753,0.174512551263917,0.4879527882568838,0.1453635570022033,O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1,2,2.14134635,1879.9999986845107
1389,0.5740449513050143,0.9406520133441968,0.0184524634296007,0.0320348165182498,0.5140459918244341,0.0311759196087684,0.1359278575704051,0.0396970984177567,0.3457991146988124,0.4265021244844005,0.0462540967518062,1.0,0.5749972156327149,0.3569728921251736,0.1897765882886782,0.846021990803827,0.015602629289204,0.5403102801048406,0.0197518004346186,0.0286317194552897,0.8555155939231891,0.0153169983529379,0.0323108675767177,0.1385285067830079,0.0072535438822354,0.0311697608694625,0.1745514679312676,0.4879652927554013,0.0531869221614365,CS(=O)(=O)OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,2,2.47888985,1240.0000009690984
1390,0.5758754227890652,0.9423340445662128,0.0405708743245115,0.0312166377605115,0.5094588659286238,0.031755022492757,0.135912816964165,0.0253514286757447,0.3467688994520222,0.5164957100473212,0.0073150520623366,1.0,0.7328094541959118,0.3571589196985205,0.2982228803432369,0.8463971301024794,0.0211804076509218,0.4268551958798878,0.0398196871464233,0.0822802870857886,0.8581371926145628,0.0440245241127551,0.0591777065415399,0.1784821576137107,0.1298698159278837,0.0213882328764248,0.1745499614686838,0.4877359959289952,0.1604908958574521,CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,2,2.396540989,1434.0000004329086
1391,0.4435283133594589,0.7431866684473972,0.0156139274332429,0.3334115678134406,0.3905067561238032,0.0226480012839626,0.0115581931255769,0.0072497633910528,0.3490491996600828,0.4572199745775416,9.134120781371808e-05,1.0,0.5615977080979124,0.3566851733803053,0.2581272890138672,0.9471409036398862,0.0,0.3754472556462249,0.0141664122411594,0.0766411871666758,0.8580280241279397,0.0271300214423139,0.0189337977385599,0.1273158285556619,0.0380193254137702,0.0089383658939917,0.0348850030892907,0.487772266045819,0.0,COc1ccc2ccc(=O)oc2c1,2,1.612465964,4299.999999536055
1392,0.441308712609632,0.729584568835532,0.0147667214315406,0.0623602979002233,0.339655642293069,0.0216772473589736,0.1357572217888398,0.0089195946783558,0.3473602658162273,0.3487304085829228,0.0073150520623366,1.0,0.7659588980118214,0.357470584192119,0.3126834272561314,0.8483332939738965,0.0109982878532135,0.5866549007804991,0.0202977676406673,0.0219728006738215,0.8537074244472537,0.0115556796277628,0.0238312395945881,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017846345908,0.4881532983406188,0.0,O=S(O)c1ccc(Cl)cc1,1,2.548079712,499.99999961209016
1393,0.5956409035687409,0.7310881215323879,0.0154080642926423,0.3492167646900755,0.3604645793161761,0.0109284999221816,0.0109030690896092,0.0103709377474063,0.6192035587857262,0.3977699581830209,9.134120781371808e-05,1.0,0.6413052936581901,0.3572654459888287,0.273641675576493,0.950139906331078,0.0,0.4208584393792196,0.0139796339864585,0.024338748829441,0.8552138648622047,0.0155408083777263,0.0199836825760084,0.0716843065406138,0.0145070877644708,0.0095463907041461,0.0348073068572404,0.4880123770834155,0.2276428881381096,c1ccc(-c2nnco2)cc1,1,2.521343172,439.9999996254858
1394,0.5741051641581076,0.7466902903333917,0.0164571745283952,0.3115796980564226,0.5266773545623538,0.0235816948864559,0.0116745410831086,0.0380224774837084,0.3491382306704845,0.348311720574128,0.0285147803335563,1.0,0.5377144798750503,0.3568955949660335,0.2073568669471124,0.9483653864536268,0.0,0.3758095248405994,0.0149314847075303,0.1632043754800409,0.855657041190938,0.0459499049643091,0.0263816650919701,0.3092148502105668,0.0606909017688722,0.0280182453147625,0.0348070706148562,0.4880090626956249,0.0953021571442059,COc1ccccc1C1=CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1,1,2.874463263,499.999999615104
1395,0.5815900269127863,0.776168012438034,0.0270710029889744,0.3090125474434095,0.4938124170222225,0.012180793724421,0.0122113378083841,0.0354743037566859,0.347256990643737,0.4694111769379845,0.0097486974477096,1.0,0.627326958981426,0.3561452356931023,0.2279895676244147,0.9447177458711185,0.0048868076169572,0.4435005746651551,0.0245613404931664,0.107365743765289,0.9952015456352212,0.0331651090618757,0.0383932305591956,0.2325609099059022,0.1206974001869901,0.0143237806861031,0.0349598508324602,0.485287174386418,0.1716885786144121,CN(C)CCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21,0,3.880452459,41.000000026139276
1396,0.4429338467963566,0.9365876735708116,0.0523090322452938,0.2609382652323241,0.3838994378316036,0.0861229421631204,0.0069893381538373,0.0444758867452775,0.3468285359298809,0.443685771642282,0.0273051373346444,1.0,0.6137949483448861,0.3609064061784233,0.2051679838535939,0.9675096893722336,0.0360810917043591,0.5806146397018183,0.0474596361415922,0.0,0.8560104676379566,0.0,0.0394635100970872,0.042623743686067,0.0131805639594216,0.0,0.0348780603547061,0.4878636635809282,0.0,O=C(O)CC(O)(CC(=O)O)C(=O)O,3,1.426246863,7200.000001582927
1397,0.5741482953784789,0.7479910682804333,0.0184524634296007,0.3334577107958815,0.4837871447091004,0.0354438884111308,0.011444477888734,0.0256834351528663,0.3488846882791913,0.4121045259931671,9.134120781371808e-05,1.0,0.572232001539019,0.3570193494618765,0.2515455913489485,0.948912292347981,0.0,0.3940428116807025,0.0167417970223235,0.0551706017672559,0.8558563093125765,0.0341562424137108,0.0256514006321548,0.2255630860320711,0.0660267054414873,0.0157296693481213,0.0348180512652083,0.4879711635415588,0.0606278797432554,CN1C(=O)COc2cc(C(=O)C=Cc3ccccc3)ccc21,2,1.923276593,3500.000001583955
1398,0.43942151327071,0.4913623220961189,0.008008867950672,0.2909877642521459,0.1572283478293697,0.0126340903972739,0.0660242442443662,0.0178474932282863,0.352017521867157,0.2628971673616895,9.134120781371808e-05,1.0,0.6459937053042618,0.3640635887635304,0.1526925196885114,0.9827386760546132,0.0,0.7011853786186015,0.0072663924857671,0.0257235867297421,0.7110135492286798,0.0,0.0110001057902603,,,0.0,0.20400177897932,0.48831233337741,0.0,OCCCl,1,3.073362491,67.99999993262962
1399,0.3449010719080942,0.9349721415037064,0.0,0.0207329782800182,0.37094766956177,0.0,0.6409998549510163,0.0061311122012259,0.353410691054982,0.4021020561433403,0.0184844089348884,1.0,0.6486260326555263,0.3572505789168347,0.3177380385442535,0.4905701190465782,0.0059586816922515,0.6009818880764515,0.0,0.0,0.5753054467867381,0.0063445084526332,0.0237429772975589,0.0573864152797742,,0.0069812980203296,0.2040575625311553,0.7858201245581535,0.0,Cl[Si](Cl)(Cl)CCc1ccccc1,2,1.927709441,2830.0000000324026
1400,0.5751674061877117,0.9389204788843016,0.0381163522635048,0.2569007598140048,0.6200804589319446,0.0363584774466237,0.0123079399540086,0.0372355802343657,0.3489249390289372,0.3849738738263248,0.0180135341573786,1.0,0.5576062379733143,0.3567999766626147,0.2646553089008737,0.9478892289528608,0.0290556354694891,0.5240964022040927,0.0345827122357716,0.1574888372887213,0.8558502081705314,0.1551453274944649,0.045841162487969,0.8052904840723508,0.4364998088397189,0.1126212549213609,0.0348173866647033,0.4879716182367964,0.113529040943884,O=C1C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C(=O)N1Cc1ccccn1,0,5.064093524,5.200000003861126
1401,0.1292975494870492,0.7033542444262998,0.0,0.2855899030845062,0.238286411496581,0.0,0.0085632576139069,6.257541731269304e-05,0.3417774751983725,0.2180032517374421,0.029998971518738,1.0,0.3578440242395344,0.359422406168654,0.0947694261449321,0.9606889507734084,0.0,0.6667311860338461,0.0,0.0,0.4340545669637715,0.0,0.0,0.0182557251738753,,0.0,0.002117925087817,0.7892969799946241,0.0,C=CCC(C)C,2,1.4856254569999998,2750.999999896798
1402,0.4422697982487062,0.9365797627028548,0.0104119242265286,0.2586433482290894,0.3827866034815101,0.0235816948864559,0.0079209760438465,0.0127756549743119,0.3490917124611855,0.3944925175345975,0.0701231771308342,1.0,0.4605344185908996,0.3600933564588143,0.105958613495402,0.9638376054611548,0.0,0.4109965822073967,0.0094466694204486,0.0,0.8565234075050404,0.0,0.0122747478883664,0.0320280385394103,0.0048356959214902,0.0,0.0348392748933183,0.4879543491442319,0.0,CCC(C)(CC)C(=O)OCC(C)C,1,2.662,405.69644204053174
1403,0.5736732378233234,0.7268212870036168,0.02182149290366,0.2842179039441418,0.3000971396437668,0.0118621935246749,0.0062406580304363,0.0187576578885037,0.3473840455884562,0.3553358657348219,0.0279555612722805,1.0,0.6111465337168585,0.3616431206613186,0.1320801254067783,0.9714831429035294,0.0,0.5567940614471769,0.0197984949982938,0.0,0.8556410175958524,0.0146520146520146,0.0178613718133509,0.0379734386122595,0.0145070877644708,0.0111071771362334,0.0348051456497619,0.4880207228459436,0.2874438909120267,NC(=O)[C@@H]1CCCN1,3,1.358498302,5000.000002696663
1404,0.5770392701883453,0.9378610629040368,0.0252736594152695,0.0212427933955482,0.4625852287188964,0.0338258967561584,0.1429066800493421,0.0191940286226314,0.3253573878794216,0.4864255241649379,0.0205244918101572,0.8641374410638116,0.8010997796988304,0.3572258495568222,0.2508657841658768,0.826989262019446,0.006668792743928,0.5209894134112437,0.0379806397155223,0.0759908761528482,0.8545760013290058,0.0115556796277628,0.0512561030193661,0.0963077532460712,0.0345428495674741,0.0060459814369954,0.2040017903837831,0.4877695725460664,0.1175784681909802,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1Cl,3,1.647055496,7499.999992842923
1405,0.4423429890420838,0.9379379158620176,0.0156139274332429,0.2565386218808937,0.506110718842683,0.0345101948086376,0.0111166929434468,0.0060968568336358,0.3491062448396613,0.3999149190185734,0.0601811500159323,1.0,0.4906936592841689,0.3572313857634855,0.1899077891335913,0.9499700822648012,0.0,0.3663830759868177,0.0141664122411594,0.0524282837148027,0.8565632812284839,0.1516944170042678,0.0193421045727588,0.1974496636386022,0.0771232744034252,0.17103115133077,0.0348443622319089,0.4879116719316062,0.0,CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,2,2.435,1243.0559275667526
1406,0.5732461299683551,0.9364570337507834,0.0212632870801084,0.2673301476615902,0.541769304844692,0.035158504085343,0.0123547843830881,0.0262065763491463,0.3524351893705816,0.3758190142602002,0.0287893285198262,1.0,0.5272779747732952,0.3563322923942824,0.2131626256887557,0.9455380987943716,0.0055595223406923,0.3753858894399723,0.0192920385768933,0.1282713076515976,0.8541229146054063,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0210400472566308,0.0347738140495368,0.4881773932343791,0.035737672640865,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN)cc1,2,2.427600781,1499.999998583758
1407,0.5775888453856297,0.7204858800830544,0.0284882915338783,0.119189921559791,0.4446268251500302,0.011719501361781,0.1356641971458776,0.0480907158506993,0.3524240447423277,0.3692720637314005,0.0465230018352016,1.0,0.641763809660899,0.3622026379062133,0.1531897271049185,0.8490502606914093,0.0,0.4881958718738546,0.0349347174080925,0.1150704462764313,0.8532283810866823,0.0126890169052664,0.0462619385252594,0.0329601555869625,0.0345428495674741,0.0024334605870882,0.1745026085608823,0.4882210627791473,0.353311701915347,COCCCNc1nc(NC(C)C)nc(SC)n1,3,1.558532578,7499.999993606301
1408,0.5749535672690451,0.9352844995019804,0.0,0.2630459333043755,0.3932318935698549,0.022182987666768,0.006455775078176,0.0651045428167683,0.3524195928623593,0.3708778856957789,0.0379892600421372,1.0,0.4250085579077355,0.3614515463778045,0.0732748901427963,0.9706491664644162,0.0,0.5152756946832957,0.0,0.0,0.5709630214185157,0.0,0.0139744054130342,,,0.0,0.0175846854818544,0.5353662265156017,0.1878873096128268,C[N+](C)(C)CCCCCC[N+](C)(C)C,2,1.845132375,2891.0000021699148
1409,0.996523804220695,0.9410479248488406,0.0365882143352006,0.0309039888668917,0.4982681286711252,0.0786817608534963,0.1359830870410976,0.035107033959462,0.3456262700828171,0.4654023717210125,0.0356522243046855,1.0,0.7940482101963349,0.357047992100621,0.2327970219451684,0.8447486707118207,0.0381713096376906,0.4967862803442626,0.0362062462958639,0.0825380723239191,0.9966184910888348,0.0484096858813155,0.0605336202324231,0.1053741540963028,0.1298698159278837,0.0216937847980758,0.1745503917648624,0.4131881318685398,0.1059650162491526,Cc1nn(C)c(O)c1C(O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O,2,2.122022224,2750.9999973225663
1410,0.4422714786371657,0.7069592663910883,0.0104119242265286,0.3819979509526088,0.2911396765264202,0.0235816948864559,0.0092542039935772,0.0060968568336358,0.3417588539050449,0.3959238763116858,0.0103079165089854,1.0,0.5477532620785761,0.3587427294502236,0.1784766648146679,0.9573231313683078,0.0,0.4383161141266682,0.0094466694204486,0.0302896683678868,0.8565463199463393,0.0,0.0119888870315149,0.0134256379738498,,0.0,0.0348392870006018,0.4879544090512987,0.0,C=CC=COC(C)=O,2,2.198455727,710.0000001583729
1411,0.4423321090910539,0.9378632571586988,0.0177200657178487,0.0157050771671211,0.4545534828730533,0.0459661554626285,0.1437062789600592,0.0271500309217923,0.3491066332197035,0.4183677010950812,0.0180546558295065,0.8842265944282703,0.6885572729107572,0.3572489548079804,0.2172782231394024,0.8234988506166193,0.0108623362485349,0.4114239546079844,0.0402147949929059,0.0622072743309023,0.8565521098042065,0.0051802694592421,0.044445354264258,0.089304626580716,0.0345428495674741,0.0069812980203296,0.1749161556853313,0.4879268054252952,0.0,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,1,3.472532495,107.9250000248267
1412,0.4426168589742807,0.93708577383326,0.0208238484530572,0.2591746709795319,0.5212832927556739,0.0471633897729119,0.0660696274193953,0.017793156724507,0.34888872531501,0.444835223586263,0.0958527820724832,1.0,0.5884662006047475,0.3569543006565046,0.2158029270919417,0.9483814771634193,0.0168594102959873,0.4272816113844592,0.0188933388408972,0.0463115495032625,0.8569611097680759,0.0706981618510188,0.0371607747900169,0.2150404612489278,0.1204499245312388,0.0396394092785469,0.2040105838380964,0.4878631942840373,0.0,CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2,2,2.216245098,2499.999998306579
1413,0.5751718436775322,0.7729082733660032,0.0271303865872246,0.313863804335928,0.5143227359114408,0.0480779788084048,0.0118394565133239,0.0290344492883238,0.3472474308264761,0.4055748369432008,0.0197823962175663,1.0,0.5731289067627455,0.3566199888761477,0.2385555599650765,0.946982280956574,0.0059250464290919,0.3751466483511103,0.0246152188358685,0.0750540863887263,0.8558585621437758,0.0610497111084512,0.0310523216969457,0.2754863531043776,0.1337492760794729,0.0326693355694476,0.0348459310345164,0.4879089271053176,0.054135907813116,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C=Cc1ccccc1,2,2.589062989,900.0000005146409
1414,0.5957122092201177,0.7287409483528112,0.042570122132267,0.3182082017111666,0.4126167542665372,0.0252681807945478,0.0086550637292538,0.047284751016721,0.3524258177424208,0.3492639009791204,9.134120781371808e-05,1.0,0.6623790412575209,0.3592325326992466,0.1553694142392251,0.9600300738370912,0.0,0.4976751153264485,0.0386235879384349,0.0572634389105794,0.7346845029532431,0.0094099417609976,0.0442489279272517,0.0580784370537536,0.0048356959214902,0.0036275888621972,0.0347445642838331,0.4882608549198957,0.411848118971903,NNc1ccc(N(CCO)CCO)nn1,2,2.073598205,1800.000001621643
1415,0.997623202235346,0.9740744331516162,0.0147667214315406,0.2355886226533284,0.4707717786106776,0.1548445138754412,0.0067610678535281,0.0476893356369205,0.3471639696872436,0.5685695238089357,0.053268672402872,1.0,0.6331648046779079,0.3611948458611501,0.3028595437181002,0.9692271606243368,0.0416959359436369,0.5969136786041414,0.013397747885275,0.0,0.997455250020684,0.0,0.078859500543536,,0.0024178479607451,0.0,0.0609431888298209,0.4131163073055239,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,2.380797696,1440.000000141154
1416,0.9965233928540108,0.9361524653754107,0.0284328668421781,0.275847726819422,0.4487526131662313,0.0447678512127941,0.0660272988431091,0.015115935560684,0.3472692901101306,0.5029729034902539,0.0194215811479027,1.0,0.8876834338627821,0.3571082462527862,0.3180547886823312,0.9494366968789532,0.0224437502141896,0.525197443700089,0.025796950485803,0.024338748829441,0.9966660857994706,0.0465858899576419,0.0545235545474121,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040017859536205,0.4131883882360473,0.2133015886520415,Cc1c(Cl)cc2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-],0,3.950016571,31.370999972482544
1417,0.5815811242213378,0.9378689537364996,0.0291494289277301,0.0208925842328462,0.4544359334340333,0.0345652543005936,0.1429084391685202,0.0183342713886446,0.3472621842612819,0.4684540051763632,0.039656327758634,0.8727905753958249,0.74230969906046,0.3571982548350317,0.1991041065869424,0.8270247132198648,0.0114799567110164,0.448644855927582,0.0414970995492178,0.0840741054501819,0.9952013049999422,0.01366484520812,0.0507644246935705,0.072781755316891,0.028336852384863,0.0052359735152472,0.174834641545322,0.4852863361642703,0.1304193563231068,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],1,2.99335489,309.0000002263305
1418,0.4422536712513749,0.7365220407513642,0.0147667214315406,0.2813100616362105,0.4237274923932719,0.0244962839219488,0.0112425240816733,0.0112589689847476,0.347304958599633,0.4034165919870625,0.0584224106444807,1.0,0.4803464095786558,0.3570241197295092,0.1582974839272956,0.9489545621734304,0.0059250464290919,0.5807971847047448,0.013397747885275,0.0,0.8556557456497967,0.0094099417609976,0.0113149494975962,0.1626510187253763,0.0491289163391381,0.0060459814369954,0.0348385705299889,0.4879529582453197,0.0,CCC(C(=O)O)c1ccc(CC(C)C)cc1,2,2.13891817,1600.0000014058019
1419,0.5742310783175022,0.7399099398594963,0.0337694728715928,0.2828882367798676,0.541457344438141,0.0715169815319668,0.0112907068466681,0.0631476589633664,0.34722039816887,0.4076848643688401,0.046996192344397,1.0,0.5658646388099133,0.3571573633020416,0.1825187194836254,0.9495746201961198,0.0179088019548725,0.3750459919391687,0.0306388175499721,0.0286317194552897,0.8566583006041405,0.0207210778369684,0.0435490920926156,0.2856814382806072,0.0603314327647591,0.012091962873991,0.0348644150340806,0.487863604687086,0.0403761351619378,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,2,1.989523637,4399.999995950857
1420,0.5815820093719666,0.7298005105111822,0.0183614085789504,0.1184334641345604,0.4264277881196369,0.012180793724421,0.1356453603399462,0.0224241923433538,0.3473625807036298,0.5043371280869208,0.0097486974477096,1.0,0.6893576500583604,0.3572735015493792,0.2337994937239915,0.8493319127586844,0.0,0.4960595020792112,0.0257466640326143,0.0824307759847173,0.9952007188394648,0.0199841225153863,0.0320821246377639,0.0943710120272105,0.0048356959214902,0.0452628497243994,0.1745016965228816,0.485288390496257,0.1652918137164787,O=[N+]([O-])C=C1SCCN1Cc1ccccc1,2,2.37345637,999.9999999814652
1421,0.5886731580076872,0.7488873471273161,0.014216433421089,0.3370092413036509,0.4856426265822694,0.0118621935246749,0.0111664832211342,0.0310099297571935,0.3491455915838199,0.3991036423514852,9.134120781371808e-05,1.0,0.567840480170806,0.3571895639040468,0.2335138167253808,0.9498088446038624,0.0,0.4635137790934774,0.0128984752429015,0.1131257512849745,0.8556571981523144,0.0452609031039487,0.0270898590278065,0.2068982669287975,0.0737783374074686,0.0247669988703503,0.034805161339926,0.4880206469863073,0.1806353843338839,CN(C)C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1,2,2.515030978,890.0000005174892
1422,0.996597612048675,0.936152539432936,0.0219006710346602,0.1127214863706607,0.4967189072701421,0.0670311048709534,0.1358731799027174,0.0291288220164042,0.3490787247115332,0.5017328389215957,0.0385534170963796,1.0,0.8066032409037769,0.3574420602998342,0.2524038426473142,0.8451375777613813,0.0292963670087659,0.420376962350749,0.0300138287746268,0.0513125193721335,0.996666578230101,0.0359397611277349,0.0627763927178932,0.1213637358246137,0.0526305924473741,0.0181516710120315,0.1745125555621622,0.4131276222692936,0.1624264891513911,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,2,2.458561357,1263.999999258803
1423,0.5736075122486366,0.7269724703604341,0.0262871394920722,0.2683275289655309,0.3350736220819745,0.0363584774466237,0.1355728176071058,0.0291535287629237,0.3468371867137247,0.4235357160782395,0.0192231771562905,1.0,0.7345882364499812,0.3625484270822585,0.1852141460684014,0.8507846148726713,0.0119220905913562,0.5493740310192331,0.0377866776817944,0.0554570054420248,0.855824044701737,0.0,0.0289715752336109,0.0213118718430335,0.0239506741958061,0.0,0.1744982628884714,0.4879123627553489,0.1208830531779108,CC(=O)N[C@@H](CS)C(=O)O,2,1.735593577,3000.000002965293
1424,0.5815812417887487,0.9378708611093838,0.0291494289277301,0.0208921361208625,0.4767252910152272,0.0345652543005936,0.142908476296337,0.0111470834149044,0.3473414493250352,0.4342541336376349,0.0661280282928739,0.8838389624925992,0.7365891684645602,0.3572407798498179,0.2185521302860292,0.8270247991919798,0.0114799567110164,0.4389787928111531,0.0414970995492178,0.103848099426138,0.9952013881217032,0.0344266464772254,0.052261896002722,0.1373270298393233,0.028336852384863,0.0360539102021158,0.1748346427425536,0.4852863008512126,0.121217317209548,O=[N+]([O-])c1ccc2c(c1)COP(=S)(NC1CCCCC1)O2,1,3.118370558,250.0000000014368
1425,0.4419042718123334,0.7381958273498593,0.0202735604426057,0.3220639236778231,0.278731079041473,0.0355865805740247,0.0072716774742073,0.0176011628185957,0.3483544850113305,0.4388145201872941,0.0095658209163945,1.0,0.5964067070658907,0.3605514832023015,0.3179887292642272,0.965381882724156,0.0172210968438075,0.5285810659811785,0.0183940661985237,0.0,0.8562021148153328,0.0119633198670729,0.017170569829924,0.0307370380080616,0.0345428495674741,0.0096190975643118,0.0348275985605441,0.4879624458204254,0.0,O=C1CC(=O)C1=O,0,3.378694745,41.000000037081676
1426,0.5736092341122061,0.7460887492682219,0.0151744888061917,0.2976281520769359,0.3764073676906436,0.0235816948864559,0.010916767522068,0.0123297471615299,0.3491647811386751,0.3893960379001116,0.0194977253425604,1.0,0.6156990018455409,0.3572526142527581,0.2262848808862381,0.9500181335469898,0.0,0.4038442447374213,0.0137677125051633,0.0,0.8556630479874523,0.0260849774746635,0.0192440591501947,0.0822734927151941,0.0512502846513989,0.0092523472917661,0.0348068913025054,0.4880101778889214,0.1038291008925868,CC1NC(=O)c2ccccc2O1,2,2.201932417,1025.0000011657812
1427,0.5760791144526063,0.7629144451481886,0.0257091391357706,0.1184773983597055,0.4044769094781789,0.0109284999221816,0.1356451482172113,0.0159545077227518,0.3526369583709725,0.4156606092247299,0.0281332614793157,1.0,0.69766370607369,0.357755021213772,0.2237354790062702,0.8493914137421114,0.0,0.3916086744680948,0.0324132109696305,0.024338748829441,0.8552114682414674,0.0407210209841951,0.0327769914892853,0.0441095720490696,0.0800105242442989,0.0152076500157604,0.1745016957122964,0.4880124853705738,0.2620231283452483,CCSc1nc(N)c2c(C)coc2n1,3,1.445654012,7499.99999949434
1428,0.5763634478649731,0.5144258157396895,0.0129020764464854,0.4482064358201076,0.1572283478293697,0.0128832962891735,0.0040129520662905,0.0116087563579285,0.3514574203671539,0.2671353619392734,0.0103079165089854,1.0,0.6459937053042618,0.3634603657452238,0.1166336614016985,0.9810543355322427,0.0,0.6431267710441253,0.0117059679244266,0.027187367914746,0.7274839394191481,0.0,0.0114154348039426,,,0.0,0.0347618941516846,0.4877002607314544,0.2783652010695759,CC=NO,2,1.902120546,740.0000008126343
1429,0.4422697988935609,0.7121133343462995,0.0104119242265286,0.3109202841974018,0.3983887373397902,0.0235816948864559,0.0109416034449685,0.0127756549743119,0.3491401760205395,0.3977099206447122,0.038731355634728,1.0,0.4960293228111505,0.3572493984302156,0.1710030954837681,0.9500567560263874,0.0,0.4106378076080129,0.0094466694204486,0.0,0.8565179144230476,0.0063445084526332,0.0124166144890056,0.0902137876062433,0.0072535438822354,0.0069812980203296,0.0348392783983491,0.4879543399308137,0.0,CCCCOC(=O)Cc1ccccc1,3,1.4088231569999998,7499.999996163366
1430,0.5774987798641231,0.9356459836767048,0.0793206516360181,0.2541765979232832,0.5273928340784628,0.0943267795458238,0.0071762059580955,0.0509148936453098,0.3250777014776235,0.4344870235203743,0.0379892600421372,1.0,0.7070275314659112,0.360790529434486,0.2454955155171043,0.9672490696817132,0.0807994708060921,0.4123791685804417,0.0719670982920564,0.0,0.8574780600689397,0.0,0.0724733306042061,0.1426893823845502,0.0145070877644708,0.0,0.0348954261482916,0.4878635337442222,0.1470381204619323,N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N,2,2.167250746,2750.999999495809
1431,0.9988411952900368,0.9786313385584772,0.0147667214315406,0.232213965934571,0.5504718289549058,0.2417433338444361,0.0071775630792124,0.071637320182993,0.347104655412127,0.5776072722762711,0.0882254961378503,1.0,0.5681863171681839,0.3609259333950638,0.3152181919199934,0.967953691193138,0.0652104044493361,0.5968782965524296,0.013397747885275,0.0,0.9987074405779832,0.0,0.124268806039466,,0.001450708776447,0.0,0.0610153067692378,0.4131160162301187,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,3.02293844,518.0000005303838
1432,0.5749387212366679,0.9378645765888622,0.0158554207327936,0.021242356896149,0.4446035928375974,0.0335766908642588,0.1429070323261854,0.0186376140938326,0.3413613725878452,0.4688466139226778,0.0205244918101572,0.8762627552020784,0.7536512125163007,0.3574378364461322,0.241310688100246,0.8269887804618191,0.006668792743928,0.4478560917260824,0.0409619080117095,0.0516521273234071,0.854118627873983,0.0103605389184842,0.0452578881696263,0.0781336519755707,0.0048356959214902,0.0060459814369954,0.174834990889589,0.488269544579432,0.0682214154783901,CCOP(=S)(OCC)Oc1ccc(N=C=S)cc1,1,3.082263119,251.00000025030792
1433,0.9956563335545564,0.7639231293167266,0.0187058334488014,0.3151491052681948,0.4604561109213493,0.0227245460207992,0.010724022136597,0.0222032475064805,0.3491398544137948,0.4061659315200439,0.0292568759261472,1.0,0.6599802314172856,0.357441115373281,0.2505610788362617,0.9510405276087074,0.0,0.4968543601477859,0.0169716779511862,0.0796156516295487,0.9951925298209882,0.0622639823490518,0.0329619637104052,0.1843081284285853,0.082451171328256,0.0241499234046908,0.0608287758994833,0.4132595977613832,0.2097181012172456,CCc1nn(-c2ccc(F)cc2)c2c1CC=NC2=O,1,2.836354503,374.9999996509447
1434,0.5741276649378058,0.9409984334293924,0.049094400126685,0.0298785074087905,0.4072768449929153,0.0681967683899324,0.1359430412795748,0.055207424175983,0.3455570772769639,0.4453152229601818,9.134120781371808e-05,0.8067874951561762,0.7985824616160099,0.3637747934127317,0.1752080522263669,0.8461272758711053,0.0360872700585669,0.5247402495342164,0.0510766688816651,0.0308318529378149,0.8557585940463793,0.0,0.0608458138150787,0.0149057371868254,,0.0,0.1745508748332633,0.4879167595965793,0.1670586901197826,CN(C(=O)CNCP(=O)(O)O)S(C)(=O)=O,0,4.71635064,5.000000003686011
1435,0.442272651489709,0.935200473023458,0.0104119242265286,0.2654136567102799,0.3948811473708798,0.0235816948864559,0.0099730435528865,0.0117588753081838,0.3416976422580168,0.3917798386748219,0.0674293429467406,1.0,0.4758212299714663,0.3581245732638204,0.1341610678718666,0.9543411213483864,0.0,0.4116330146768541,0.0094466694204486,0.0302896683678868,0.8566082167092498,0.0,0.0119714026927964,0.0387970773525398,0.0024178479607451,0.0,0.0348393232392393,0.4879543453839489,0.0,C=CC(=C)CCCC(C)(C)OC(C)=O,3,1.493557626,6299.99999368169
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1462,0.5741483659686628,0.7491932651603365,0.0184524634296007,0.292689735741018,0.4915853977236556,0.0354438884111308,0.0114489660197847,0.0251750453198022,0.3488907565433672,0.401120515506919,0.0193148488112453,1.0,0.564306816219904,0.3570193458221445,0.2397873789586475,0.9489122556567724,0.0060587090966886,0.3954344581184978,0.0167417970223235,0.0551706017672559,0.8558618261404135,0.0350840896361251,0.0255986794035969,0.2163229533062707,0.0937175649812987,0.0150851323403774,0.0348180640420368,0.4879711634939697,0.0579346507485615,CC1Oc2cc(C(=O)C=Cc3ccccc3)ccc2N(C)C1=O,2,1.94356376,3500.00000060637
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1465,0.4418778814717525,0.7585610869404478,0.0492052495100853,0.2891841864534133,0.4850625607759754,0.0859802500002265,0.0112635314641134,0.0324034156226153,0.3485312580622307,0.4434255529244583,0.0090982735100735,1.0,0.5909279852584803,0.3571668928159769,0.2856802623224065,0.9494950984650472,0.0289532055509955,0.3983865831878059,0.044643594763025,0.0774165134533735,0.8560071484265175,0.0468581491915655,0.0422411217700035,0.2054883306673226,0.2194072747061185,0.0129768254477645,0.0348336341900496,0.4879647932237725,0.0,O=C1C(=O)C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,1,3.273523191,160.99999988798754
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1468,0.4438969321682653,0.710289079263934,0.0244779191987173,0.3423359472942695,0.3512568996112948,0.0588828911346929,0.0039788916427124,0.0258649057631022,0.3489071412869302,0.5610084816692659,0.0205244918101572,1.0,0.5919460508121885,0.3637456771309177,0.1639551891873505,0.9816924024510768,0.0122194544871628,0.4453352564101295,0.0222086528618379,0.0,0.8583134832045928,0.0,0.0307356551925268,0.0182557251738753,0.0072535438822354,0.0,0.0349076474657159,0.4878636630406756,0.0,CCOC(=O)OC(=O)OCC,2,2.280473921,850.000000927856
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1470,0.441689713099753,0.936372257396142,0.0331875136087412,0.2684696220717675,0.528723576606694,0.0607120692056787,0.066027643100722,0.0344200079356158,0.3418029476359865,0.3967283871606189,0.1063439055599248,1.0,0.5591939289275165,0.3568149915739561,0.1907896870578125,0.9477223299776152,0.0055595223406923,0.5074754550605296,0.0301108097914907,0.0524282837148027,0.8557068692903069,0.059516238139596,0.0357867559532604,0.2170674342644847,0.1575086336899687,0.0297756873257876,0.2040017897705003,0.487971540295692,0.0,CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)C1CC(=O)C(C)(C)O1,3,1.779114935,6999.999993104961
1471,0.9965228255865808,0.941106101680429,0.0238167818048654,0.0319104214218329,0.401113311590149,0.0534135800589484,0.1359209747640222,0.0085720004606992,0.3457102707722065,0.4702413186235186,0.0164287167012539,1.0,0.8674808018850644,0.3572704413208298,0.273216723549488,0.8463196494005344,0.026460867486613,0.5456948159231485,0.024618810725382,0.0,0.9966166606019428,0.0073260073260073,0.0407642223412114,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1745509671366542,0.4131885433309583,0.0754900684909174,NS(=O)(=O)c1ccccc1C(F)(F)F,2,2.291853189,1150.0000003375128
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1473,0.5756576015124184,0.764657116400743,0.0386072566757061,0.2287194453377447,0.533606540062584,0.0371303743192227,0.2091796043418052,0.0547461497892543,0.3490700434874703,0.3823889663037868,0.0192231771562905,1.0,0.7116781283425335,0.3569880758496173,0.249774131733811,0.9485997634614332,0.0059970441622643,0.5122303111431723,0.0350281065354429,0.1014821512705185,0.855654434457284,0.0278351025354884,0.0564111247209288,0.242034829418966,0.2312576487559768,0.0105804675147421,0.5908965444670322,0.4880062721182686,0.1761427140675365,CC1N=C(c2ccccc2Cl)c2c(ccc(N/C(O)=N/CCO)c2Br)N(C)C1=O,3,1.805964583,7499.999998270013
1474,0.5958569236483549,0.7481552328984006,0.0187493814208515,0.2980707510327919,0.4575834948666836,0.0235816948864559,0.0660273498057056,0.042310206520588,0.3490504911759864,0.4094129761151355,9.134120781371808e-05,1.0,0.6884564072194843,0.3574478483086467,0.231460265004197,0.9509283223488422,0.0,0.3925852264885822,0.0170111887358344,0.1101753888614177,0.855670983033689,0.0418749594056237,0.038960823076159,0.117267867626588,0.0510179336975878,0.0148942423391087,0.2040017858483269,0.488009022400421,0.2075364415217521,COc1cc(C(=O)N(C)C)nn1-c1cccc(Cl)c1,2,2.549107296,790.0000006767775
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1476,0.5878301689003529,0.7075249785968949,0.04364298580732,0.3868805044968008,0.2919750110318114,0.0237243870493498,0.0004620275812019,0.0122561022905229,0.3468236471778697,0.4143087506070407,9.134120781371808e-05,1.0,0.717940151628265,0.3666955529276862,0.1568650006236323,0.9957543739083063,0.0119727947494655,0.5888465074109099,0.0395969899965876,0.0,0.8558189604640319,0.0,0.0350713433491386,,0.0048356959214902,0.0,0.0348149774308323,0.4879699991167348,0.5618951475196882,NC(=O)NNC(N)=O,2,1.528167144,3499.9999970412523
1477,0.4431447462697604,0.7695571274144382,0.0208238484530572,0.295428985612629,0.5148852813889789,0.0471633897729119,0.0123269491547006,0.018301546557571,0.3488886166106051,0.546450836357317,0.0601811500159323,1.0,0.5184664442992237,0.3564512731804952,0.219676958488769,0.9461424736737216,0.0061097272435814,0.4443337306700801,0.0188933388408972,0.048677497658882,0.8575227449222126,0.0682184482258368,0.025081040280098,0.2321700000401039,0.2743376407985903,0.0273888809140397,0.0348758016233785,0.4878567502185441,0.0,Cc1cc(C)c(C2=C(OC(=O)OC(C)C)c3ccccc3C2=O)c(C)c1,2,2.695162035,707.0000004899867
1478,0.6057692712781793,0.7301976332055122,0.0281280310378273,0.346477129849805,0.3994206491509429,0.0118621935246749,0.0109159661654554,0.0253462621261222,0.3473235126443041,0.3713186680755344,9.134120781371808e-05,1.0,0.6394177607496917,0.3572436735411805,0.1935738794898251,0.9500536268029997,0.0058633814946676,0.5183621713523145,0.0255203749932651,0.0860024547050709,0.8556450628458462,0.0094099417609976,0.031135528180293,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0348051680729638,0.488020614950796,0.3422912161024994,CN(C)/N=N/c1cccc(C(N)=O)c1,1,3.551,54.05092014209447
1479,0.5749382794849012,0.763162307770806,0.0330251984401908,0.266670741655145,0.5149153869156665,0.0706023924964739,0.0112040755758239,0.0386378650449134,0.348864291965746,0.4560017694922865,0.0394734512273189,1.0,0.6019902695697988,0.3571083026626087,0.2105238131023567,0.94931254160708,0.0235981494225823,0.4061220753137767,0.0299635423214381,0.1001385477618766,0.8569144869885029,0.043888557135625,0.0445418446499078,0.1726031274523455,0.2724869961466239,0.0162004993939095,0.0348672936654618,0.4878610700982672,0.0482314240800397,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc2c1OCO2,2,2.514158802,1100.0000006969226
1480,0.4428648587871271,0.9586449672664112,0.0423484233654664,0.2373412519435044,0.5634824860854079,0.0835218672195356,0.0109156941747335,0.0474968669247624,0.3471410189572573,0.4091163656375331,0.1158183852685057,1.0,0.528293229113214,0.357518686650009,0.1752737065299969,0.9513114938918652,0.0465162688152582,0.4192881153665176,0.0384224421256801,0.1316471404967074,0.857092140851622,0.0954500520275513,0.0423046197557726,0.3063645989382548,0.1642204689453427,0.0713418290386719,0.0348750783658818,0.487863512951873,0.0,CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,2,2.130405456,3499.9999970621966
1481,0.5760723131748964,0.9363752194705072,0.0200676973020051,0.1163351471165199,0.3994997324667163,0.0238309007783555,0.135688962722572,0.0348747861601329,0.3490166330145292,0.4818316213651833,0.0275291355380874,1.0,0.7139957427097068,0.3612105551198183,0.1895428633791796,0.8488860046295045,0.006048062309157,0.5452446752822462,0.0363822488820243,0.0811665270860909,0.8568393460878713,0.0171752618554188,0.0383814797665669,0.0140969758704467,0.0048356959214902,0.0408103746997196,0.1745106202627542,0.4876759107733514,0.1720371265664554,CNC(=O)ON=C1SCCSC1(C)C,0,5.938493781,0.2699999999279623
1482,0.5736927611798042,0.7403174100983416,0.0120707060709831,0.2698357766003864,0.414748482884563,0.023439002723562,0.1358647098879627,0.0190966474977601,0.3490381609549621,0.4551843687042783,9.134120781371808e-05,1.0,0.6610208630138686,0.3570604693557679,0.2444569089732395,0.845267412393616,0.0,0.4198536299778558,0.0224780445753488,0.0308318529378149,0.854164271076643,0.0272792281255062,0.0254088885925401,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.1745121567282646,0.4882032570749562,0.0769549130963343,CNC(=S)C=Cc1ccc2c(c1)OCO2,1,2.983216289,230.0000002065411
1483,0.5740537305083222,0.7528874858956788,0.0226568221857123,0.3174656061670426,0.4660002909098325,0.058740198971799,0.0109401407818842,0.0591384533696716,0.3491345768494307,0.4250290739548598,9.134120781371808e-05,1.0,0.6045823024573602,0.3572317583668725,0.1806478078235754,0.9498523567743004,0.0,0.3766512236175773,0.0205563836856378,0.0816021877400204,0.8557257644193011,0.0183605899122299,0.0388555663482653,0.1222001230481923,0.0737783374074686,0.0144690473236464,0.0348172017712955,0.4879948495364962,0.0688285214117335,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,2,2.193909578,1799.9999998167527
1484,0.4400617668784587,0.9382024435987512,0.00730814149132,0.0145098498563892,0.4290967169347524,0.0223844605761725,0.1438342551867975,0.0371753862470143,0.3513117609895615,0.3108866098754292,0.0205244918101572,0.8532480608299411,0.7024986619390803,0.3637782725261562,0.2038869236726208,0.8230841658026932,0.0108521423727644,0.5162340909656177,0.063993103572134,0.1606112719543015,0.8532886152109712,0.0,0.0581928823956263,,,0.0,0.1749373473869362,0.4882069744776242,0.0,CCP(=S)(OC)SCSCSP(=S)(CC)OC,0,4.977757597,3.900000002862848
1485,0.439426066425207,0.9363681889077354,0.008008867950672,0.2644465055144295,0.3572683526100557,0.0126340903972739,0.0110117703486174,0.0052246875684245,0.3525328864759311,0.2982942752916834,0.038263808228407,1.0,0.460981492267459,0.3571998383404565,0.1594635129772204,0.9498073059487344,0.0055595223406923,0.6078538627330903,0.0072663924857671,0.0,0.7121733070848012,0.0044862449501523,0.0056890951381107,0.0456037057445697,,0.0069812980203296,0.0347353690707474,0.4883122710664836,0.0,CCC(C)(O)c1ccccc1,2,2.030602613,1400.0000000408054
1486,0.4422537503173018,0.7400132932062417,0.0147667214315406,0.2958451295808049,0.3725881576433808,0.0244962839219488,0.0660689556199675,0.0112589689847476,0.3473214574685669,0.4021326671626452,0.0095658209163945,1.0,0.6830028684841003,0.3572442171337999,0.3106415632633982,0.9497569278731274,0.0059250464290919,0.5811762069593207,0.013397747885275,0.0439456013476431,0.8556540107534879,0.0161929921688284,0.0229747877953901,0.1117907307679212,0.0366313342828796,0.0052359735152472,0.2040105721386342,0.4879530236863326,0.0,O=C(O)Cc1ccc(Cl)cc1Cl,2,1.816988571,3125.0000035696803
1487,0.5769662448304722,0.9356420606560818,0.020380450919456,0.0270382620236151,0.4094715078396165,0.0328512176329117,0.6409655447867546,0.0289992416275061,0.3252494872135466,0.5148543202445486,0.0586086145469846,1.0,0.605139017213396,0.3618087779233888,0.1482420286883438,0.4909026926964891,0.00873915549145,0.486422296593134,0.0184910472153876,0.1412414967556302,0.8539504644842105,0.0,0.0329379520005253,,,0.0,0.1399243088227086,0.4882797866118575,0.0712673005219646,CCO[Si](CCCC#N)(OCC)OCC,2,1.67233819,4919.999996439591
1488,0.5753221697717159,0.9378749810344024,0.0215126981927591,0.020893063219686,0.482220945548638,0.0223844605761725,0.1429085543581901,0.0059617161593679,0.3472916807176069,0.4815021536213464,0.0103079165089854,0.8638371870241708,0.8029270103353839,0.3574604682653196,0.2907266789881281,0.8270248100479191,0.0065931490940592,0.4414015929890711,0.0345683446777176,0.0955977286710502,0.8539263632639787,0.0250125535704988,0.0509911867654549,0.1484501302305076,0.0280219771170728,0.012091962873991,0.2040105879273074,0.4882728963523205,0.1040037532460816,CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0,5.006080783,3.699999997581246
1489,0.5747619953651395,0.9375209120661304,0.0278073596072764,0.2503722323611918,0.512368141588827,0.0355865805740247,0.011978681649254,0.0394247445965545,0.3472315506860972,0.4049833823032956,0.0660363566379191,1.0,0.5845360228459009,0.3564191827331931,0.2236957695055161,0.9460249355217812,0.0173689298507315,0.5064167092582893,0.0252294319426734,0.1249281873036615,0.8560068888236043,0.1517190628425227,0.0319497884889722,0.2013616998677573,0.298340322375675,0.0834678511353517,0.034824691016137,0.4879711879397925,0.108142243289822,CC(=O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,0,3.970541867,36.00000001222327
1490,0.575706829286972,0.7429756275728742,0.0255230705279201,0.3264434667861925,0.3579782619818704,0.0237243870493498,0.0051856070570616,0.0421852224574184,0.3489118940902828,0.4024833340859798,0.0095658209163945,1.0,0.694503746222529,0.3623957327521061,0.1855726744186047,0.97545022502398,0.0059863973747327,0.5261463289945738,0.0231569116933962,0.0616637058756298,0.8558503044255701,0.0199388664451215,0.0311754508984162,0.0268512759476997,0.0217606316467063,0.0038476390257247,0.0348150154319179,0.4879713051132767,0.3351923235798671,CN1C(=N)CC(=O)N(C)C1=O,3,1.394821875,6250.999998737559
1491,0.5741370929177088,0.936152109928908,0.0012826857222035,0.2657561780005437,0.4984810238275543,0.0,0.0125733358987545,0.0121402070387771,0.3532139830558116,0.3278094340479868,0.05804606811452,1.0,0.4345329533224277,0.3558740670763991,0.187699595672859,0.9433363271440636,0.0,0.5423438713816857,0.001163772202367,0.0572634389105794,0.7118223861788091,0.0309422317885098,0.0071066002687761,0.2470775092819085,0.0403277447062418,0.0173279363892382,0.0175112998405992,0.5355624318099577,0.0557368975560678,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,2,1.899650908,4000.000004604647
1492,0.5741763818998311,0.9412031886944427,0.0297986896019319,0.0315782142012588,0.4342142267521216,0.0326887160952503,0.1359127123991396,0.0212847602401737,0.3468238096705495,0.4349844004754293,0.0270061070720892,1.0,0.7680235172494642,0.3574705826387472,0.2261128462576391,0.8463993927053289,0.0159353717681372,0.5549224265140562,0.0300461557802481,0.0506045201291112,0.8557260150249378,0.0109890109890109,0.0435781534190563,0.0843770034340402,0.011514283189158,0.0060459814369954,0.2040017874885583,0.4879330051152524,0.144137992222275,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,2,2.086053926,2269.9999997629857
1493,0.4428711190945174,0.9393059834607668,0.0213741364635087,0.019941967096879,0.4419974172662499,0.055536063726174,0.1429339248863749,0.0257812474999288,0.3514012539536672,0.5304239951827833,0.0409576424125007,0.7012728992210987,0.7169468247390653,0.361306056775209,0.1665466683355005,0.8266055115220153,0.0142082369974163,0.5380946903840921,0.0379662721574684,0.0,0.8550965879960224,0.0,0.0582804673780389,0.0138000310894901,,0.0,0.2040017923160413,0.488080131555366,0.0,CCOP(=O)(OCC)OP(=S)(CCl)OCC(C)C,1,3.789490973,54.99999995296981
1494,0.9956566927348788,0.766885834802402,0.0395415586215087,0.2779830253355284,0.5540912283318803,0.072346318574402,0.0118318141002221,0.0461494272037281,0.3472041982948984,0.4016400158507856,0.1051342625610129,1.0,0.5794824443230151,0.3566614582630499,0.1785134510793917,0.9472486786445494,0.0244156796606646,0.4933742477214411,0.0358757924606238,0.1327802215457024,0.9951932252062377,0.0241022686424263,0.0418537852955184,0.352098352552479,0.2477420033566126,0.0090878071708558,0.060828800617389,0.4132594143828422,0.0391235421981257,COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1,1,3.043247,416.0000000868853
1495,0.5732452763943698,0.7033420263260504,0.0103010748431283,0.2880296928497482,0.204328640270571,0.0,0.006084412657868,0.006170181927118,0.3521601520351289,0.2024907985179821,0.0389142321660431,1.0,0.4370840302300963,0.3617105302071108,0.0652144391419954,0.9720007343722384,0.0,0.7294452844803931,0.0093460965140712,0.0264315859727644,0.4429959201382142,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0174248513100282,0.5357766860753835,0.20720618965242,CCC(C)N,1,2.68230543,152.00000005769397
1496,0.4416800545598172,0.7069823357375798,0.0135157069617371,0.3770660307310648,0.204328640270571,0.0237243870493498,0.0054410192019292,0.012263356851232,0.3416182798700746,0.3988185289229291,0.0103079165089854,1.0,0.5964067070658906,0.3622529294594697,0.1909326136994999,0.9736937237810118,0.0057403656146025,0.5307028882533041,0.0122627107990158,0.0302896683678868,0.8557035004760134,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0348169851170982,0.4879648631015368,0.0,CC(=O)C=O,2,1.717833252,1379.9999985550282
1497,0.5740531131596709,0.7272387878898309,0.0080405392030721,0.2990525366957586,0.4756824610102017,0.0118621935246749,0.0072258559579375,0.0242192931670989,0.3491180161905419,0.329546304944411,0.1633837830314612,1.0,0.4358906922955023,0.3609885741344592,0.0978928883244702,0.9683404517863342,0.0,0.4963700292866321,0.0072951276018749,0.085352973795941,0.8556510217222859,0.0,0.0131491695129176,0.0540122761230255,,0.0,0.0348051508150438,0.4880207649073748,0.0621312729300302,CCCCCCCCCCCC(=O)N(CCCC)CCCC,2,2.054042741,2751.0000005413913
1498,0.5740538082744158,0.7423750609960178,0.0228072606346127,0.2680280882150616,0.4009565920086749,0.0363584774466237,0.1355728597488135,0.0407227705513241,0.3472725113292423,0.4211010120488104,0.0381721365734523,1.0,0.658347162928567,0.3614203842035002,0.1703658678439173,0.8507835118283694,0.0119220905913562,0.5080692975780694,0.0346294067994468,0.0796884579322641,0.8558313500919089,0.0248520057462655,0.0300986460455378,0.0822734927151941,0.0426752498792811,0.0198691224917996,0.1744982646682433,0.4879123618432353,0.0977313452777265,CC(CS)C(=O)N1CCCC1C(=O)O,2,1.709162045,4245.000003327295
1499,0.5762513851883673,0.751991549565701,0.0227993428215126,0.2946213053245856,0.4842646038058942,0.0118621935246749,0.0660693324288214,0.0352819470550353,0.3491616289849008,0.3800066998616571,9.134120781371808e-05,1.0,0.7031575820068325,0.3574459739145821,0.287029421102515,0.9507665855513916,0.0,0.5284172981136044,0.020685691708123,0.0828510900923551,0.855656758359989,0.039267779137946,0.0454113224339489,0.1816922806841613,0.0791327782912249,0.0215264302953686,0.2040105798799689,0.4880206410087432,0.2368345672474099,O=C(c1cccnc1)N1CCN=C1Nc1c(Cl)cccc1Cl,1,3.622206249,80.00000002378926
1500,0.5740526820187128,0.7268207588416455,0.0116946099487321,0.3175107043315153,0.3203385613453064,0.0235816948864559,0.0041020898617385,0.0375768894484511,0.3473836150865086,0.3319554086548552,0.0103079165089854,1.0,0.6015734704560353,0.3634880057289626,0.1380912274783713,0.9802261770240336,0.0,0.4938705778112381,0.0106104416228156,0.0875531072784663,0.8556615873808602,0.0051802694592421,0.0194100044509269,0.0210798956867775,,0.0099345612458998,0.0348068494233684,0.4880100393355067,0.149413593828877,CC(=O)N1CCOCC1,3,1.323664199,6130.000005085387
1501,0.591144666117269,0.7071322961316066,0.0233456719254141,0.3101138634503149,0.3670889997460329,0.0235816948864559,0.0059188108421008,0.0245803698736963,0.341818607688129,0.3978892624757092,0.0394734512273189,1.0,0.6370127312312616,0.3618999915550756,0.1356622778364584,0.9728432427124012,0.0059250464290919,0.4346802843062597,0.021181372460983,0.0589213878231765,0.8586318611835287,0.0,0.0311613687365404,0.0131187142436828,,0.0,0.0349031704486561,0.4858755717877837,0.2093930981471424,CCCCN(COC(C)=O)N=O,2,2.064956892,1499.9999986735831
1502,0.5737726238237808,0.7695205536840268,0.0550763079237514,0.3141449966443342,0.5643270341783391,0.0742607486384455,0.0120482796608655,0.0324034156226153,0.3489042403095119,0.4195440533695117,9.134120781371808e-05,1.0,0.6118244193791298,0.3565769223123791,0.2814241896487513,0.9466828304035804,0.0228944964543069,0.5330963311389663,0.0499703669115137,0.0741006156281792,0.8558284773723791,0.0674206269850786,0.0493705934277248,0.4613158342448156,0.3561051501015276,0.0245617995877942,0.0348264166468621,0.4879715014581406,0.0767448657521045,O=C1c2ccc(O)c(O)c2C(=O)c2c(Nc3ccc(O)cc3)ccc(Nc3ccc(O)cc3)c21,3,1.782413376,7500.000007484452
1503,0.5760725731939373,0.72954984645272,0.0237217680476652,0.1177300237071356,0.4000360734392095,0.0355504021401366,0.135645258901967,0.030110722616996,0.3490161772461283,0.4818629163121165,0.0470271913277889,1.0,0.7034897919970383,0.3618071285808142,0.1731002885716553,0.8493713678454565,0.006048062309157,0.5165740392975897,0.0306100824338643,0.0308318529378149,0.8568564808909886,0.0264043244041203,0.0384718166750759,0.0220629595605014,0.0349164124699611,0.0390749430203633,0.1745016965403889,0.4876695419469575,0.172314586527578,CCC1OC(C)SC1=NOC(=O)NC,0,4.162918707,14.999999992923179
1504,0.5769672220241324,0.9379388634155786,0.0234842336546645,0.2241245210483788,0.5260478172941982,0.0353011962482369,0.2092865845426781,0.0060968568336358,0.3253566851880893,0.4092030317498229,0.0295314241124171,1.0,0.6259189261762461,0.3572319511877763,0.2704949100992479,0.9499383956771942,0.0060587090966886,0.4115111995914837,0.0213070885939548,0.024338748829441,0.8565730768166662,0.1456307286779898,0.0365075141766022,0.2428193706721668,0.1102021534088252,0.1858334640118987,0.5909068018311818,0.4879393902598282,0.0389094473220833,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.822654907,76.00000008112531
1505,0.5754795338747412,0.7396489562756199,0.0164571745283952,0.2928123862175846,0.4116108180482566,0.0238309007783555,0.0660854734836084,0.0255892440573277,0.3490995746120724,0.4125346285094263,9.134120781371808e-05,1.0,0.7536120817654219,0.3574460759337104,0.2502747519644416,0.9507666756838136,0.0059863973747327,0.5362238158936243,0.0149314847075303,0.055712786337184,0.8557260270551116,0.0161929921688284,0.0370395443218234,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040106024143236,0.4877040212268851,0.1686903593945417,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2,2.3048774030000003,1234.4999996417525
1506,0.574716039262029,0.765190757364177,0.0170628872305469,0.3169373470423735,0.4187531958096739,0.0109284999221816,0.0118905206813957,0.0051008047451051,0.3491105925761327,0.4739964778808278,9.134120781371808e-05,1.0,0.5922550609233018,0.3564115131272685,0.3064609294388443,0.9459084594931136,0.0,0.406571820659286,0.0154810438030926,0.050673107861276,0.8580252020996524,0.0331361857915475,0.0195859062045242,0.1632543970054656,0.088255949006193,0.0135059728044464,0.0348835258157531,0.4877829378854924,0.0856492356752396,O=c1oc2ccccc2c2ncccc12,2,1.75082345,3499.99999877964
1507,0.591180381953609,0.9400704544829476,0.0264494546606227,0.0303415770447319,0.3580136655417966,0.0208265225705754,0.1359636631842457,0.0384983751845728,0.3417915474978987,0.369437465697882,0.0184810815636996,1.0,0.754404547526963,0.3620199838840575,0.1766464269651032,0.8451522931181256,0.0097643157379881,0.5123781929241937,0.0270074172518453,0.0308318529378149,0.8586174947537125,0.0281763019410346,0.0373765065260726,0.0307370380080616,,0.0687633144158168,0.174549472782836,0.4858754553863126,0.2224523180773296,CN(N=O)C1CCS(=O)(=O)C1,2,2.375878118,749.999999467283
1508,0.5769672880972208,0.753943010673412,0.0343316376016944,0.3291317467401246,0.4260351039370654,0.0126340903972739,0.0093064737941976,0.0386723993631397,0.3526073554520461,0.4085986822526348,0.0103079165089854,1.0,0.644277381744642,0.3587097773380178,0.1997256418818131,0.9571989241380298,0.0,0.5476831465894385,0.0311488658608861,0.0286317194552897,0.7174670295084488,0.0305583032697751,0.0395708405140424,0.0858524925909305,0.0349164124699611,0.0097955660308411,0.0347353334293429,0.4883120059354425,0.3990612239170664,CC(=CCNc1ncnc2[nH]cnc12)CO,3,1.4658743769999998,7499.999999845853
1509,0.5742129337272235,0.712697228942289,0.0230408361210633,0.2700831699817305,0.3207102610655415,0.0237243870493498,0.1358644252896571,0.0171736206203766,0.3489078955945565,0.3883641890504719,0.0095658209163945,1.0,0.8424855514358001,0.3624890739006143,0.2848694646095234,0.8453306056423197,0.0,0.5532921167965352,0.0324311704171979,0.0,0.8558194600903045,0.0179449798006093,0.0304654546243829,0.0268512759476997,0.0217606316467063,0.0048095487821559,0.1745121542238346,0.4879709926482037,0.2729082055064863,O=C1CC(=O)NC(=S)N1,3,1.283768447,7500.000000848693
1510,0.5747136974861486,0.7330908066215422,0.0259268789960212,0.2953221159334013,0.4444316333418129,0.0471633897729119,0.0099848137936009,0.0295101841929756,0.3488887956942444,0.4343918278471178,0.0589715070170204,1.0,0.6004712534352521,0.3580750063887855,0.1848678863401856,0.9541897500690673,0.0118500928581839,0.4147626890235354,0.0235232844237711,0.0542193706370654,0.8568727409957065,0.0084593446035109,0.031330771419159,0.0910122089585892,0.0712755096284107,0.0046831970833925,0.0348577900699073,0.4878635184804806,0.0702383704435918,CC(C)OC(=O)c1cncc(C(=O)OC(C)C)c1,3,1.681659691,5230.000002013335
1511,0.5740632744746883,0.9389904465920432,0.0153486806943922,0.0300101666708937,0.4241954866444435,0.0336788742236962,0.135734156757563,0.0205445578745983,0.351614636365906,0.4919142434035565,0.0205244918101572,0.8536796781252205,0.6315891815260067,0.357451517990385,0.1662170842223705,0.8699370738613948,0.0076890528130231,0.5320957106374211,0.0174493992564788,0.055712786337184,0.8546028826122425,0.0051802694592421,0.0332260884317921,0.0426379426898929,,0.0069812980203296,0.1650815076145724,0.4881260435685656,0.0830518245317622,CCOP(=O)(OCC)N(C)c1ccccc1,0,3.773256494,41.00000003378747
1512,0.4403874743697598,0.5126102432777891,0.0189710801876521,0.3109092456489941,0.3929200193696393,0.047792594482617,0.0059253750150661,0.0519762745531573,0.3524254231372613,0.2962271185042407,0.0292568759261472,1.0,0.50648496565561,0.3619094688921589,0.1033637590284942,0.972820111202923,0.0,0.4941757109211296,0.0172123345485892,0.0289035036829259,0.8535651100157282,0.0,0.0253995819568613,,,0.0,0.0347788547906017,0.4881885558194527,0.0,CCCCOCCOCCOCCO,3,1.595544647,5235.000005151464
1513,0.1390330037141132,0.7106917337773564,0.0,0.2710917913287085,0.2985561108916494,0.0,0.1355728259841634,6.257541731269304e-05,0.3527269728762421,0.2861729752004236,0.0085801761209257,1.0,0.4955915634770945,0.3572763180548863,0.2246284427335502,0.8507829595974498,0.0,0.6050370342001136,0.0139365313122968,0.0251673370741379,0.5753042493637326,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0069812980203296,0.1744982616279812,0.785858660404336,0.0,SCc1ccccc1,1,2.40130265,492.99999948021684
1514,0.9965233916705648,0.9361709209735752,0.0158554207327936,0.2756035187650519,0.4649585095838858,0.0679947674656158,0.0660273326630334,0.0384748484622661,0.3532113596650529,0.4914123262530825,0.0184864863352607,1.0,0.7918983130123138,0.3572311072294699,0.2514014361098803,0.949876223152715,0.0180432310832681,0.4715490124798272,0.0143855175014816,0.0463115495032625,0.9966179795545254,0.017900188080396,0.0495037311195766,0.1163879115759993,0.024689632032216,0.0134507661944844,0.204001786707384,0.4131883408377912,0.0635368277050777,FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,2,2.665474419,668.9999996633633
1515,0.5815821765151072,0.9378684434787092,0.0291494289277301,0.0208918165558085,0.546029723255769,0.0345652543005936,0.1429086839515899,0.0116554732479684,0.3473143292457156,0.4345399652000687,0.1621741400325494,0.8829357390376639,0.5987152700018272,0.3572407689929575,0.1527132018522888,0.8270247138160157,0.0114799567110164,0.438947810536306,0.0414970995492178,0.1060482329086632,0.995201733771702,0.0280821380245921,0.0521004984719043,0.0976353946838385,0.0239506741958061,0.0138395559296488,0.1748346493420172,0.4852861997033678,0.0790181989645636,CCCCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.2874819360000003,249.99999980515568
1516,0.9965236121358394,0.9361523534547008,0.0195292860112037,0.2754044527273251,0.4972233158326542,0.0570833414103219,0.011331568916363,0.0111961671869409,0.3490907855358833,0.4648485494297433,0.0478450202736453,1.0,0.6458076753115662,0.3570528444764776,0.220530824441849,0.9490441175733976,0.0175160882192648,0.5599377402120833,0.0177187909699897,0.024880933399369,0.9966178318929296,0.0225081183303657,0.0354437823424395,0.2218052957687753,0.0759076061529797,0.0112819549522427,0.0608763447012582,0.4131883352967888,0.0530199669332136,CCCCc1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1,2,2.130129119,2500.000001894184
1517,0.4410699278289001,0.710047708416754,0.0219244244739602,0.3001009823512235,0.3731272986899632,0.0684798770959214,0.3192981663385608,0.0438268514883724,0.3524457216708678,0.6155379878195353,9.134120781371808e-05,1.0,0.717940151628265,0.3270984164393691,0.2459294955381947,0.5149909350391889,0.0218007897317656,0.4626327760501793,0.0198918841256442,0.0933109114963534,0.8556825466028927,0.0126890169052664,0.0605990295258014,,,0.0028501029820183,0.0348446652688269,0.4882154603243983,0.0,COB1OB(OC)OB(OC)O1,2,1.673539261,3680.000003861243
1518,0.9965236739151456,0.93615311069952,0.0220233971377105,0.2759122423625081,0.4801083543409203,0.032587057488373,0.0078800925118229,0.0259016826218149,0.3534084582725404,0.5058009418156745,0.0656755415682555,1.0,0.6875305097758547,0.3599120747840787,0.2210659802932205,0.9639715675945344,0.0119117249191058,0.484163585480856,0.0199816813634812,0.0550633054280542,0.9966175004625116,0.0703552169745619,0.051643600151925,0.1301475416103244,0.0779874486819142,0.0493998252233869,0.0608763289367693,0.4131883922397613,0.3114754035660689,FC(F)(F)c1nc(NC2CC2)c2ncn(CC3CC3)c2n1,1,3.473171536,99.99999996524745
1519,0.9978467160253814,0.9756340308097688,0.0,0.2172806526375253,0.4790653471290379,0.1412105824496167,0.4200407952446132,0.0407168303637918,0.3524239142752435,0.572527346677283,0.0623755152240347,1.0,0.6310719360774084,0.3611141202581756,0.3087301724190562,0.8654420971922626,0.0462915303236638,0.6686314042752168,0.0,0.0474590011257803,0.997809087634384,0.0,0.0788959347228851,,,0.0,0.999956374017025,0.413051276645859,0.0,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,2,2.088290044,3867.9999981571486
1520,0.5741566174332087,0.735913651488534,0.0184524634296007,0.2889611560756094,0.4626811713161317,0.0354438884111308,0.011257856470608,0.0242712518917054,0.3489074309732988,0.4709547503225952,0.0686389859456524,1.0,0.548569713408437,0.3569875214195558,0.1635516430798309,0.9487499098564584,0.006048062309157,0.4619731309457838,0.0167417970223235,0.0589213878231765,0.8566911503862179,0.01366484520812,0.0252292012026031,0.1249049071375489,0.0702439023304122,0.0052359735152472,0.0348441406659294,0.487913153224469,0.0650843154688695,CCCC(=O)N(C)C(=O)Oc1cc(C)cc(C(C)C)c1,2,2.356690261,1220.000000530684
1521,0.5740768625133288,0.705137246440519,0.0152378313109919,0.3104327425221724,0.3385720945021622,0.011719501361781,0.0050530051789283,0.0448374025156734,0.3527097108651666,0.2646425740841184,0.0095658209163945,1.0,0.5479530883725603,0.3626629308740263,0.102375020606031,0.976712970625287,0.0,0.4960711601348422,0.0138251827373789,0.0572634389105794,0.8532391952350512,0.0063445084526332,0.019573672639909,,,0.0099345612458998,0.0347525461457218,0.488240350469404,0.2436757236567485,NCCCN1CCOCC1,2,1.689197453,2949.9999968650213
1522,0.4423371241525931,0.7361468058988558,0.0171697777073972,0.2787503546663187,0.5018555689687674,0.0354438884111308,0.0078031258438493,0.0181134609416756,0.3489078955945556,0.411903369476858,0.1811230994497111,1.0,0.4539168336054118,0.3605388112201484,0.1183867584118399,0.9658203750217323,0.0058740282821991,0.4134025211716953,0.0155780248199565,0.0280895348853616,0.8566093654260305,0.0166750357136659,0.0185820203161653,0.1652331958509844,0.0512502846513989,0.0052359735152472,0.0348439911428151,0.4879132026537279,0.0,CCCCCCCCCCCC1CC(=O)C(CCCCCC)C(=O)O1,2,2.003163761,3500.0000025662416
1523,0.4424582956398131,0.9586408205841352,0.0319364991389378,0.2374108816954585,0.5359366402024397,0.0599401723330797,0.0108252373058678,0.0347837873677631,0.3472088681143174,0.3924781702546794,0.1150762896759148,1.0,0.5118657463556535,0.3575795749066737,0.1729633759640046,0.9516057890359114,0.0169930729635839,0.4227958244635269,0.0289757727052315,0.1013574721288205,0.8567542218717037,0.0965116276577808,0.0299799468724838,0.2734301934937781,0.1149198582152532,0.0730060164366762,0.0348527992099114,0.4878989718982022,0.0,CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,3,1.745286289,7200.000006553974
1524,0.995808096983039,0.7395709601826661,0.0103010748431283,0.3389445710106973,0.3209050782801613,0.0217247049922487,0.0106977025377585,6.257541731269304e-05,0.3543451502614699,0.3769857707643442,9.134120781371808e-05,1.0,0.6731366453016033,0.3574286766283197,0.248692087240484,0.950977809066572,0.0115481791963448,0.6362059227148475,0.0093460965140712,0.0265388823119662,0.995346735262042,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0608377616673137,0.4132079116271571,0.1213130444007248,Nc1ccc(F)cc1F,2,2.197142665,819.9999999481953
1525,0.5751938151657476,0.937788441988318,0.0204042043587561,0.1180012385270359,0.5545411138160213,0.0243535917590549,0.1356452463616027,0.0864737983090604,0.3545016780903728,0.442922237940143,0.0937177001710709,1.0,0.5635988408509707,0.3571305523869117,0.153017742148848,0.8493948304620841,0.0,0.4600788259486604,0.0276000790215692,0.24426360622693,0.8539753293936977,0.1120536025786027,0.0475132868006944,0.1641298032293414,0.0531290427330158,0.1067167948692578,0.1745017028906892,0.4882154974658306,0.1610393227683827,CN1CCC2(C)c3cc(O/C(O)=N/CCCCCCCCN4CCSCC4)ccc3N(C)C12,0,4.299855998,23.799999982185284
1526,0.4425066750871684,0.7400305074228934,0.0399453670896098,0.261532543008203,0.5284890468026698,0.0725742627303536,0.0094233376777118,0.0476414773256791,0.3488424082298783,0.3902923115765193,0.1332831535004857,1.0,0.5086524571051066,0.3589162557606795,0.1405941006926636,0.958175414811942,0.0238654747577756,0.4054527875874129,0.0362421651909986,0.1641369423471195,0.8566475166298843,0.0361698529618354,0.0353683937817417,0.2840779498127094,0.1030180193811008,0.0316912782441449,0.0348565271601193,0.4878947177323084,0.0,CCCCC(C)CC(O)/C=C/C1C(O)CC(=O)C1CC(=O)CCCCC(=O)OC,0,3.97,43.991332228460465
1527,0.5755033914772876,0.7375601662007407,0.0133098438211365,0.2893024697456779,0.4370757075412806,0.011719501361781,0.0109471436841926,0.0258725069857828,0.352708902134088,0.3349999467058615,0.038263808228407,1.0,0.5372170670657707,0.3572462415307927,0.1641472939722799,0.9500429923973428,0.0,0.50678929051535,0.0120759325443149,0.0861669425935053,0.8533599272621448,0.0115247779118753,0.0201483710308741,0.1356572124020161,0.0345428495674741,0.0069812980203296,0.034752595100406,0.4882402915036185,0.1501010278249891,CCOC(C1=NCCCCN1)c1ccccc1,1,2.792068417,374.99999979170417
1528,0.5815834009374361,0.7644719278810398,0.0463192066351273,0.2811074895241975,0.5706605392531607,0.071063684859114,0.0116160909687563,0.0443316221335139,0.3472051964942007,0.435241900342728,0.0292568759261472,1.0,0.6049861783478941,0.3570341053791457,0.2198705192376379,0.9490466021724148,0.0226109287573403,0.4171134678425149,0.0420251073076991,0.1340277279841404,0.9952025638278188,0.0296864255798489,0.0560400943263975,0.3368878497338825,0.2195846647258761,0.0169542595937606,0.0349669174745706,0.4852830780074898,0.0699845789749326,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.047795421,4412.000002208829
1529,0.574938698085951,0.9349822831252056,0.0361289811753993,0.2666827233215046,0.5542659375633756,0.0707450846593678,0.0116064998322816,0.042958891346149,0.3488756491892448,0.4276389329001405,0.0886045891416749,1.0,0.5593942668915434,0.3567979358458887,0.1843800824740781,0.947852298874732,0.0350827181923666,0.4103823139096539,0.0327795837000053,0.1023809109424111,0.8571997913254411,0.0242925142847023,0.0435046592030188,0.2671721900680694,0.2467789557730278,0.0101017490821426,0.0348766422855117,0.4878635158654213,0.0380245830344366,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,2,2.714054332,880.0000003317183
1530,0.5735995117467978,0.7298485147379778,0.004762564579663,0.2892119157620358,0.4359623303524699,0.0,0.0111944439258314,6.257541731269304e-05,0.3545384820348449,0.2975692765024642,0.0383550131047673,1.0,0.4482074138698763,0.3572360828727743,0.186933238749107,0.950010665797012,0.0,0.6019406370498781,0.0043210430847147,0.0528631719455289,0.5770029375397082,0.0103605389184842,0.0066296847030531,0.1556285625617361,0.0426752498792811,0.0139625960406593,0.0174594308816585,0.5356919546383913,0.0734067671604747,CC(NC(C)c1ccccc1)c1ccccc1,2,1.892,2889.5396184279466
1531,0.5740443966343103,0.7095014332563431,0.0049367564678635,0.2865334668835684,0.46912109440542,0.011719501361781,0.0072355335390005,0.037204626506676,0.3526359394023101,0.2693441668150837,0.1529742085102383,1.0,0.4388615076781743,0.3609685255129422,0.0980490614334471,0.9682531162074848,0.0,0.4967669638084946,0.0044790862233077,0.0572634389105794,0.853477045953546,0.0161929921688284,0.0138966811057078,0.0580773024387836,0.0072535438822354,0.0066230408305998,0.0347526291016646,0.4882403080771725,0.0655967113016607,CCCCCCCCCCCCCN1CC(C)OC(C)C1,2,2.660613027,649.9999993932842
1532,0.4414749469434571,0.7555226699216802,0.0387933252835566,0.3267974007324796,0.4471025217923741,0.0623985551137706,0.0113970939356974,0.0265572198221877,0.3491400985810096,0.4068012209307681,9.134120781371808e-05,1.0,0.5799494935237132,0.357000000847101,0.2651205311079107,0.9487113505964224,0.0228610134522553,0.5370529516562921,0.0351969253425764,0.024338748829441,0.8556477057916921,0.0308336656798019,0.0293115104714512,0.1909150922577397,0.1171252952443318,0.0104719470304945,0.0348124819221892,0.4879994364839276,0.0,O=C(c1ccc(O)c(O)c1)c1cccc(O)c1O,2,1.847251755,3499.9999993140996
1533,0.5734049273548234,0.7143202839410485,0.0206021496862566,0.118875325283331,0.4144234112673308,0.0,0.1356457165812999,6.257541731269304e-05,0.3544952102289387,0.3200551595161145,0.0145387629168595,1.0,0.5822561727803754,0.3574414896772355,0.2419941470957424,0.8492519398639221,0.0,0.6098563747671342,0.0277796734972432,0.0925949688351729,0.5774696506884923,0.0250125535704988,0.0185325246080458,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745016969820386,0.5357253993595503,0.1467837833512243,Nc1ccc(Sc2ccc(N)cc2)cc1,2,2.38083208,900.0000002679909
1534,0.5732469625171881,0.7395709601826661,0.0103010748431283,0.3349874220173046,0.3209050782801613,0.0,0.0112299436565699,6.257541731269304e-05,0.3543451502614699,0.302436773016106,0.0205244918101572,1.0,0.4751170418987293,0.3569685105527423,0.165894862687515,0.9487244668097848,0.0,0.5863842988889556,0.0093460965140712,0.024880933399369,0.5933424707153973,0.0179449798006093,0.0058085527895573,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.017425237790876,0.5357765675024925,0.1214835784711333,Cc1ccc(N)cc1C,2,2.17388567,812.0000007924943
1535,0.4399150076558211,0.7069564899053765,0.00365407074566,0.2619918155075985,0.238286411496581,0.011719501361781,0.136003684904294,0.0111717386288116,0.3473440797742157,0.3456672082467867,0.0103079165089854,1.0,0.6739850956327992,0.3637458010213006,0.2204541365716857,0.8434986227643139,0.0,0.3963769169038215,0.0287782187819902,0.0,0.8535959203920938,0.0,0.0173247800540758,0.0064543735329626,,0.0,0.1745251824156846,0.4882404473068057,0.0,CCOC(=S)S,2,1.856672037,1700.000000718758
1536,0.5736097827579816,0.9391036071743212,0.0311922247075357,0.2647236265634402,0.5100624391289118,0.0488498756810038,0.0115752503388901,0.0163582793380527,0.3491516568829028,0.4146039544911474,0.0083561779174827,1.0,0.5829186256120049,0.3569661731826121,0.2683750049607111,0.9486231714604764,0.0055595223406923,0.4076149689801714,0.0283004974766976,0.048677497658882,0.8556835355853437,0.047433898015803,0.0315283200270472,0.3076814835714905,0.0840977819436993,0.0209147385950448,0.0348111644609675,0.4879999664566887,0.0514120517887652,O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1,3,1.6777933,6999.999993930548
1537,0.5732451525799129,0.740028236044872,0.0343276786951443,0.2861645459619619,0.3727659846859448,0.0379022711918217,0.0109580187437647,0.0221649082135175,0.3525748566776767,0.3846619791383444,0.0090982735100735,1.0,0.630833471108872,0.3572209244786666,0.1821581681775986,0.9498335436770085,0.0060587090966886,0.6279645568357626,0.0311452739713726,0.0286317194552897,0.7126829438064848,0.0154168328399009,0.0231026617544729,0.110242465987109,0.0426752498792811,0.0052359735152472,0.0347545021416891,0.4882579967419143,0.088910280829971,NCC(O)c1ccc(O)c(O)c1,1,3.1077750889999995,132.00000012698294
1538,0.5740453353765298,0.7422018052710341,0.0085908272135236,0.2592409780620341,0.4926122087414031,0.023439002723562,0.0110006445879765,0.0387297960058681,0.3524455427143396,0.3370867490310932,0.0843348921174448,1.0,0.4960897629614145,0.3572279944734417,0.1459143252109955,0.949916411144556,0.0,0.3750842554512295,0.0077944002442484,0.083424624541052,0.8536698379546425,0.0230495558237507,0.0200911301074452,0.2498462458333812,0.0628104440521866,0.0413910905767852,0.0347668772438629,0.4881716270246299,0.0608369609799571,COc1ccc(C(OC)C2CCCCC2N2CCCCC2)cc1,1,3.537918969,91.99999991162927
1539,0.4422541872323138,0.9363558688247852,0.0147667214315406,0.244972104341543,0.2960039896622891,0.0244962839219488,0.0663059118536666,0.021583499351396,0.3472854549215067,0.4432214358740571,0.0064855813891199,1.0,0.7718936513178133,0.3626144837346754,0.3483743478919683,0.974741543030776,0.0102262712915428,0.5883828319105796,0.013397747885275,0.0,0.8556582391424216,0.0,0.027872545854867,0.0064543735329626,,0.0,0.2040224723144927,0.4879530798265419,0.0,O=C(O)C(Cl)(Cl)CCl,2,1.858052781,2459.999997517251
1540,0.574223022473918,0.7520683272636146,0.002565371444407,0.1188467791670364,0.496528603294508,0.0,0.1356458054108964,0.0314798062343212,0.6254164109096432,0.3295980563642459,0.0334877223340213,1.0,0.5246630366795378,0.3574209137417085,0.2146940674303957,0.8492504662016728,0.0,0.4942107516200508,0.0114150248738348,0.1000965409470141,0.7138255541901939,0.0677067667660441,0.0220710501969139,0.3165646500409276,0.0825194830327841,0.0565353614969978,0.1745017005878451,0.535537669176371,0.1236056338703572,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,1,3.119332661,244.99999975316103
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)OC(=CCl)c1cc(Cl)ccc1Cl,0,4.011719029,35.00000001362587
1542,0.6024121364559367,0.9413976710723272,0.0809160909756725,0.0320218279538015,0.5721852516494542,0.0768151076857966,0.1359582437960884,0.0465628391172746,0.3449565952528626,0.4668510689632828,0.0145387629168595,1.0,0.853947217921,0.3559390555996168,0.3321711048495913,0.8461032772237845,0.0411566869249235,0.5371509793677989,0.0794346365905784,0.0235634225427433,0.85534597205625,0.048629875528053,0.1064300715645161,0.2261488072903628,0.2244389856027243,0.0178762248216,0.204010601352827,0.4878236837962036,0.2124136388522585,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1,3,1.884,7463.19922060772
1543,0.5732455450182934,0.7114332986734179,0.0103010748431283,0.2874299319579881,0.3388082184791351,0.0,0.0109455618942623,0.006170181927118,0.3530590544036404,0.2841295050739661,0.0286976568648714,1.0,0.4643473538548384,0.3572457359894684,0.1566176318341345,0.950044025225328,0.0,0.6017862153092899,0.0093460965140712,0.0264315859727644,0.5753083011856631,0.0063445084526332,0.00563989436095,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0174248811268465,0.5357766383669804,0.1061605388797088,CC(N)Cc1ccccc1,0,3.653887558,30.00000000490294
1544,0.5748952055165832,0.9356488778146722,0.0,0.2557821258550782,0.4667154702164361,0.022182987666768,0.0661773594247331,0.0508557704649015,0.3529510984418555,0.4218934133713047,0.0194060536876056,1.0,0.6150712501917793,0.3570712006526914,0.2102907472815303,0.9486894401907572,0.0,0.521222085619342,0.0,0.048677497658882,0.6120136169223758,0.0566983265765953,0.0381116328900647,0.0976758990440799,0.1323839235092896,0.0402268785891016,0.2040282014450717,0.5353812537922005,0.1381089896653934,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,1,3.076931575,299.99999969305765
1545,0.9965979820947676,0.9361548404397728,0.0092915536728755,0.1188450005080557,0.5460918819298823,0.0560835003817713,0.1356458669742491,0.0367047201832398,0.3524257792355358,0.4645721916772171,0.0615503463901003,1.0,0.6337658662674641,0.3565741738070166,0.2207742359087455,0.8492474182964272,0.0116527067245972,0.5403964923681961,0.0175176451572349,0.1003683251746503,0.9966664405435736,0.0487983070404743,0.0428769110558537,0.3597954177393057,0.119856371912922,0.0328519211328472,0.1745017051986764,0.4131276284226662,0.0448893928210704,OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,0,5.47859439,1.4999999985552406
1546,0.4424218459820457,0.9379390685083724,0.0223717809141115,0.1184793906135904,0.5274354608946002,0.0463723883333125,0.1356453629159311,0.0170832874089914,0.3488887655901086,0.4006220406565985,0.0492224791221697,1.0,0.5571102120512179,0.3572313853396144,0.2226879727939336,0.8493736193962981,0.0,0.3663809760563036,0.0293852481097681,0.101976599316391,0.8566337074298488,0.1575653784779751,0.0317997131303242,0.2491580807748347,0.0980082480957382,0.1955696689043809,0.1745017024184212,0.4879009502728191,0.0,CC1(C)C(C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O,2,2.785338597,650.00000072503
1547,0.4413914650956405,0.7033803512482313,0.0067578534808685,0.2930272981150874,0.204328640270571,0.0118621935246749,0.0065832954014969,0.0064171610508044,0.3417757361965308,0.3159541880451733,0.0205244918101572,1.0,0.4827784193909291,0.3612642851902926,0.1098317937321033,0.969516213144359,0.0,0.5331977758108472,0.0061313553995079,0.0258894014028364,0.8546098259772702,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0348049375406754,0.4880213023597237,0.0,CC(C)C=O,2,1.343429675,3269.999996425471
1548,0.6024108601283122,0.7303728021722847,0.0413903679803638,0.3142904882863738,0.4724325098558967,0.0349714871712776,0.0089284690102945,0.0611218153049579,0.3472818689104796,0.5101417657850262,0.0097486974477096,1.0,0.6902018069271616,0.3591401578858714,0.1903263364678063,0.9593423702084326,0.0048868076169572,0.4367787773482939,0.0375532048634183,0.1145268778211588,0.9952016544631554,0.0338795384133199,0.0582725913397842,0.0797808868215285,0.011975337097903,0.0198211324805836,0.0349620241906626,0.4852844666175794,0.3075055209300163,CN1CCN(CC(=O)N=NCc2ccc([N+](=O)[O-])o2)CC1,2,2.474626782,989.9999992613544
1549,0.5766313683244146,0.9353065505983236,0.0097864169916269,0.0250000261148066,0.3507745628379147,0.0,0.6410244679997155,0.0227865648075,0.352419725934474,0.3141205601782892,0.0580554428743223,1.0,0.5666700952434326,0.3661441859869017,0.1706768599587814,0.4900428348412645,0.0163487996371143,0.4673214955835748,0.008879150877319,0.0,0.7214495077031495,0.0,0.0267528295766318,,,0.0,0.139932315599188,0.5350805740581244,0.2191743314675789,C[Si](C)(C)N=C=N[Si](C)(C)C,2,2.032918479,1727.9999996458391
1550,0.5773491475970232,0.7753856337577337,0.0270393317365743,0.2981312515727105,0.5439537841245348,0.0,0.066027586567591,0.0569844700389418,0.3488936806807642,0.4715686175422989,0.0381721365734523,1.0,0.6359278931076853,0.3574483938996977,0.1936901109876447,0.950929764753275,0.0,0.469521452658155,0.0245326053770585,0.251676037225269,0.8559178556904955,0.067535883369927,0.0607814780990783,0.1749914468058143,0.0406324633083914,0.0300438128839126,0.2040017905201278,0.4879707581734404,0.2622576424643978,Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O,1,3.100553098,353.0000002367272
1551,0.575153221023535,0.7521615381089981,0.0246323165541677,0.3276615326205882,0.4470909772733333,0.0244962839219488,0.0112365607098079,0.0162971983125401,0.3473378920368026,0.4331936811536914,0.0205244918101572,1.0,0.6015004005722455,0.3569951187647528,0.2255298411580285,0.9488616259752026,0.0059250464290919,0.5549699684455671,0.0223487365528636,0.0519906187179018,0.8556594822517681,0.025602933929826,0.0249988238170664,0.1413426434429996,0.0929893578341662,0.0099191705986397,0.0348385921620717,0.4879527785587833,0.1424246261537082,Cc1cccc(C)c1Nc1ncccc1C(=O)O,0,5.022586144,2.299999999450737
1552,0.5733019728339868,0.941407211623498,0.0476335636097309,0.0317442616130833,0.424627744337426,0.0416530451411508,0.1359624872220872,0.0170814255040857,0.3449567860412394,0.4324961949673763,0.0145387629168595,1.0,0.9403388809071308,0.3574651117185755,0.3273973042593566,0.8462747278427994,0.0296163215240316,0.5453773469376508,0.0492376214507641,0.0,0.8553291182502278,0.0146520146520146,0.0594945919762604,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040106129695761,0.4878882594188498,0.1320076080419414,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,3,1.484489872,10000.999990516431
1553,0.5737717566755791,0.7672382772945526,0.0230408361210633,0.3160264233000322,0.5735956862780124,0.0237243870493498,0.0122183438203823,0.011754967018168,0.3489042018887349,0.3935527891924254,0.0599066018296624,1.0,0.5179432178301324,0.3565863998903193,0.2299634350489578,0.9467631469536488,0.0,0.5314865276859946,0.0209047969684452,0.0984393644576202,0.8558273249021593,0.0647643418807182,0.0259323468689161,0.5254567070740993,0.3796830803246782,0.0244532791035466,0.0348148691368331,0.4879715014724398,0.0726520505491722,CCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2c1C(=O)c1ccccc1C2=O,3,1.880381895,6251.0000037730915
1554,0.9956564853447312,0.7574097366037557,0.0195292860112037,0.2978426661093822,0.5133021787264154,0.0353586364180732,0.0660681494769555,0.0111961671869409,0.3491120070445593,0.3960150672692811,0.0103079165089854,1.0,0.6735236591490709,0.3566155947647202,0.2958606040161917,0.9468323979810715,0.01163747109284,0.5599598878307683,0.0177187909699897,0.0931652835764532,0.9951927902401664,0.0431562446336083,0.0362141392596619,0.3048810341814945,0.17886127717117,0.0158164410299893,0.2040105830041114,0.4132595505801317,0.0487730293941607,Cc1cc(F)ccc1NC(=O)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1O,2,2.191659174,2510.0000021842425
1555,0.5740444510652594,0.9368119416505886,0.0122448979591836,0.0272777107824332,0.4390853167377184,0.0328512176329117,0.6409655552322622,0.0538004761016453,0.6192130358174147,0.5466216867287677,9.134120781371808e-05,1.0,0.6385344683465705,0.3574727167139692,0.2071341971585046,0.4909013234075366,0.00873915549145,0.4925247499516302,0.0111097142651891,0.1085858231314392,0.8539518919207547,0.0044862449501523,0.0360811124568319,0.0575237556028721,,0.0069812980203296,0.1399243121233707,0.4882797919987673,0.0821549248983404,c1ccc([Si]23OCCN(CCO2)CCO3)cc1,0,5.230030997,1.4799999990784258
1556,0.5760716840456694,0.7288465695145185,0.0237217680476652,0.1184698863875519,0.3986369255410162,0.0355504021401366,0.1356451326070238,0.030110722616996,0.3417703802969407,0.4823880574375334,0.0193148488112453,1.0,0.7259638589242094,0.3596922429448369,0.1973506291708133,0.8493925803780212,0.006048062309157,0.515715214681178,0.0306100824338643,0.0286317194552897,0.8568556803716725,0.0125062767852494,0.0388603677706498,0.0308759867710078,0.0190096627068851,0.0321489155183668,0.1745016959440925,0.4876695463994573,0.1770940519308624,C=CCNC(=O)ON=C1SCOC1C,1,2.678882013,453.00000003501833
1557,0.5742947336501969,0.7436511465057599,0.0197351491518042,0.1176938845064922,0.4573585120909456,0.0354438884111308,0.1356454357420137,0.0544423719804416,0.3488857088425878,0.4239938297053491,0.0466609714865643,1.0,0.6477877892509233,0.3598943846858516,0.1753068212576902,0.8493259706157065,0.0,0.4137890573904478,0.0269930496937914,0.0308318529378149,0.8565805611390194,0.0411099778889712,0.0394170116706952,0.0972911196527663,0.0387730376799495,0.0590689645800446,0.1745016985752027,0.4879127736209877,0.1433100711632398,CCOC(=O)/C=C1/SC(N2CCCCC2)C(=O)N1C,3,1.443,10254.171508113765
1558,0.1403836143156624,0.7280619901981671,0.0,0.2890313296203904,0.339655642293069,0.0,0.0112294870568145,6.257541731269304e-05,0.3529552119239409,0.2845069325949119,0.0394734512273189,1.0,0.3818379285883065,0.357006048113493,0.1540003174855146,0.9488705288141008,0.0,0.5872933561380631,0.0,0.0,0.5767002236661802,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0027773557019141,0.7854286472285501,0.0,Cc1ccc(C(C)C)cc1,2,1.451130096,4750.0000020751
1559,0.5777893141681913,0.7376734781444697,0.0166907500148458,0.281128722838951,0.4740010770249566,0.0111906166149052,0.0110107044560081,0.0351148329635202,0.352438822528667,0.3591009860674998,0.0584224106444807,1.0,0.5400129141848811,0.3572092874776789,0.160895416993067,0.9498695436739528,0.0,0.4679612765639836,0.0151434061888256,0.0826106557434878,0.8572656362226384,0.0222733964948232,0.0274427846867097,0.1496603090599815,0.0456588129002588,0.0126879748132945,0.0348559422669023,0.4869015485091528,0.1851760906810702,CCC(c1ccccc1)c1noc(CCN(CC)CC)n1,2,2.312369306,1399.9999993453007
1560,0.1351207265797454,0.9365327602389522,0.0,0.2574989708682171,0.3685492824248858,0.0,0.0099637479101331,6.257541731269304e-05,0.3523819031092804,0.2399355136252029,0.0810818480245968,1.0,0.3578440242395344,0.3582100123802553,0.094769426144932,0.9547591253729304,0.0,0.6018182355999968,0.0,0.0,0.576563748936439,0.0,0.0,0.0149057371868254,,0.0,0.0024643041957869,0.7873560662268857,0.0,CC(C)=CC(C)(C)CC(C)(C)C,3,1.369537975,7187.999993386823
1561,0.5736639069061582,0.9366388962726364,0.0150636394227914,0.2602395514586915,0.3578868585962171,0.0,0.0075453043676679,0.0173686152806005,0.3538288404154227,0.2465062459586516,0.0851681925863959,1.0,0.4602303681497825,0.3604488500084962,0.0948318350918789,0.9659493467207542,0.0,0.6293939831180853,0.0136671395987859,0.074894490953243,0.5894656998001572,0.0224312247507617,0.012271106198022,0.0258174941318504,,0.0078539602728708,0.0174626680817828,0.535668692763779,0.2099825350134131,CC1(C)CC(N)CC(C)(C)N1,2,2.204434132,975.9999995336973
1562,0.5737815776131547,0.7175804119067337,0.0303489776123834,0.3508763379362361,0.4812461301253428,0.0471633897729119,0.0110882371625368,0.0195688938598766,0.3488466312577654,0.4697810843080661,0.0103079165089854,1.0,0.6298631160117153,0.3572087870507571,0.2276589516294105,0.9498998102824516,0.0120961246183141,0.4243743970733703,0.0275354250103266,0.0763007491107044,0.8568943515083908,0.0228668157037336,0.037925284111383,0.1699570415150885,0.0542088157276595,0.012091962873991,0.0348587337548957,0.4878603116170199,0.1144322915387213,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,3,1.737212889,5500.000000782535
1563,0.5769658712668908,0.7078266786059679,0.0198301629090045,0.310920962328403,0.3329006366812471,0.0235816948864559,0.0059359547028881,0.0127756549743119,0.3252543127289485,0.4208760393297583,0.038731355634728,1.0,0.6037008148187956,0.3619090423997912,0.1585924336398581,0.9728154011588204,0.0059250464290919,0.4114597855339057,0.0179917745730141,0.0,0.8565177582821827,0.0,0.0179377301114075,0.0297581444920154,,0.0,0.0348392640854535,0.4879543208899126,0.1064479072310335,CCCCOC(=O)CC#N,2,1.5285661330000002,4179.999999406812
1564,0.5815748267643557,0.7458793594612807,0.0170787228567469,0.3322586483492603,0.3574748821040364,0.012180793724421,0.0111998088046938,0.0050394769050991,0.347341448195779,0.4183834583100757,0.0205244918101572,1.0,0.6217239213011533,0.3569991925473946,0.2091682970870703,0.9488737767465436,0.0,0.5243571032606352,0.0154954113611465,0.0508776311414073,0.995200761609476,0.0154168328399009,0.0179944693781488,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349585926415546,0.4852884751134511,0.1141622607017203,Cc1ccc([N+](=O)[O-])c(C)c1,2,1.901383918,1896.9999978557976
1565,0.5736669669853247,0.9423461051143416,0.0365882143352006,0.030821826739539,0.4662731075664433,0.0334606129678493,0.1359644083317474,0.0200298047375118,0.346858332227815,0.4096755261215231,0.0339451470516062,1.0,0.6717636998820351,0.3574429178760238,0.2215055317441418,0.8450163074294893,0.0159460407147419,0.5290809812346293,0.0362062462958639,0.024880933399369,0.8550216506797039,0.0198322841112567,0.0372223003681401,0.1680399327846008,0.0447012572688559,0.012091962873991,0.1745494795770339,0.4879752049926914,0.1169577245264518,CC(O)Nc1ccccc1S(=O)(=O)c1ccc(N)cc1,2,1.863857962,3999.999998931352
1566,0.5746749592599698,0.935202651369895,0.0,0.2593375445461547,0.4935565413807821,0.011091493833384,0.0111659905535211,0.0254591729411071,0.3524351867402923,0.3689600386991662,0.1344011248444428,1.0,0.4039165086900684,0.3570767243225246,0.1127328377432554,0.9492210246195676,0.0,0.5227620647964746,0.0,0.024338748829441,0.5764888883412893,0.0103605389184842,0.0073716353445955,0.0915563850129435,0.0048356959214902,0.0060459814369954,0.0175632148861005,0.5354331355690937,0.0578155613771659,CCCCCCCCCCCC[N+](C)(C)Cc1ccc(CC)cc1,2,2.676818982,699.9999996992358
1567,0.5751895311354687,0.9378652865404614,0.0325184584017894,0.0307408854737549,0.4852999275887514,0.068844697453032,0.1357305162548593,0.0314982416555621,0.348925730813191,0.5445870219965802,9.134120781371808e-05,0.8157565404223381,0.7007577670220578,0.3557745716651306,0.2671145877590657,0.8698220853218271,0.0194914594522273,0.5502364697121673,0.0330274240764353,0.0857706968736456,0.8562411977942912,0.0375722833088217,0.0515382060393123,0.178609253161432,0.1230345725155868,0.0135137727643548,0.1650821926833621,0.4877227563618839,0.0631992785680317,COP(=O)(OC)ON1C(=O)c2cccc3cccc(c23)C1=O,1,3.661711298,69.99999996357512
1568,0.6024046541742336,0.9358873401112908,0.0286228943565787,0.2671071960264952,0.3960723500718336,0.0,0.0071089788314783,0.0112610087707952,0.3252314900847458,0.3457548023416479,0.0762529319390908,1.0,0.5453926297511543,0.3607957187824774,0.158078022065243,0.9679527952239412,0.0109957148125361,0.5057181811567826,0.02596936118245,0.0,0.7401072770131886,0.0,0.0243998697251284,,,0.0,0.0191539513774813,0.5251143625941156,0.3280587432565713,CCC(C)(C#N)/N=N/C(C)(C#N)CC,2,2.292,981.527543252715
1569,0.3445464547762531,0.7024466308562987,0.0,0.2736522539722802,0.1611874666934929,0.0,0.0660254413885869,0.0054981931034343,0.3513009997544082,0.2116234214977652,0.0284588517551007,1.0,0.4834678753255075,0.3622737664707299,0.1243600682593856,0.97415264122921,0.0,0.7253662879696725,0.0,0.0235234532472169,0.4287385381901729,0.0,0.0053893374173512,,,0.0,0.2040017794272038,0.7937176643133044,0.0,CC(C)Cl,2,1.266713026,4249.999999369664
1570,0.4414125858346962,0.7069572713987193,0.0147667214315406,0.309786587837521,0.2666720494210046,0.0244962839219488,0.0063553215157707,0.0177496815095283,0.3473373943172366,0.2893483224371562,0.0292568759261472,1.0,0.5193770890361756,0.3614883264648117,0.1178059883370762,0.9704327880760132,0.0,0.5191174055699567,0.013397747885275,0.0569930385682876,0.8556365931185255,0.0,0.0112267888196506,0.0213118718430335,,0.0,0.0348062907259568,0.4880126822166223,0.0,CC(=O)CCCO,3,1.202986115,6399.999997708683
1571,0.5761064097736897,0.9352070732187964,0.0178705041667491,0.1174086105541139,0.4780557338296383,0.0238309007783555,0.1356753602374468,0.0465798741086278,0.3490825652038218,0.4922681520040264,0.0371864917779834,1.0,0.6558205962788375,0.357273568583597,0.1853508699985007,0.8490025014415513,0.006048062309157,0.5421184039249821,0.0343887502020437,0.1333137742813153,0.8568475043572904,0.0063445084526332,0.0455511900260452,0.0551998333399701,0.0029014175528941,0.0069812980203296,0.1745115348298185,0.4876757550812461,0.1755141885540844,CSC(C)(C)C=NOC(=O)N(C)SN(C)Cc1ccccc1,0,4.560265398,9.39999999702855
1572,0.4414859718305772,0.9412768948336662,0.0135157069617371,0.0274095878578106,0.5073952891163437,0.0231566071721986,0.1358965765672233,0.0056470413591424,0.3490616049130887,0.408332172913999,0.0307410671113289,0.8424291721347252,0.5230024080738916,0.3566621987364859,0.2360100007937135,0.8651540066532127,0.0070889398346808,0.5153153091772087,0.0157863544117382,0.0707508958151703,0.8556662924953248,0.0264442860868229,0.0197058698128219,0.2772452408405106,0.1212003852980266,0.0184970821184059,0.1650785322408638,0.488004288782129,0.0,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1,3,1.746106209,6251.000001957192
1573,0.5736039477299391,0.941411196396756,0.0638294503058255,0.0320193264583773,0.5455018229603473,0.0894491980830705,0.1359581423208239,0.0366102632850091,0.3449566192981156,0.4674437169842488,0.0145387629168595,1.0,0.7034783772591475,0.3559399149265826,0.2912883829634512,0.846101795334799,0.0412183518593478,0.5657652752335792,0.0639320414504049,0.1204521344269682,0.8553424080084637,0.0516580502576806,0.0667531637272557,0.3510906899844254,0.1752020235142092,0.0195409191859877,0.1745610823455466,0.4878236837813546,0.0422671413439005,O=S(=O)(O)c1ccc2cc(Nc3cccc4c(O)c(S(=O)(=O)O)ccc34)ccc2c1O,3,1.6641028690000002,10000.999999936208
1574,0.4417491280795558,0.7408029969245735,0.0368415843544013,0.3266783686035456,0.5161425313740818,0.0724315705674597,0.011500008657136,0.036453567267872,0.34890644672094,0.3920763989762965,0.0095658209163945,1.0,0.5544992282606762,0.3570465404014522,0.2306669391187747,0.949000284305216,0.0,0.3798264551982544,0.0334261238124315,0.0,0.8558737163958623,0.0288820090740949,0.036008363527271,0.2757987698721236,0.0777874478039111,0.0104719470304945,0.0348290370660974,0.4879716200712222,0.0,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,2,2.071312964,3126.0000034662116
1575,0.5744719954616408,0.7036982616010633,0.0073279360240701,0.3102887001571338,0.379486730617452,0.0,0.0051634783979991,0.0649305963835859,0.3524210607160415,0.2154160090439602,0.0190403006249754,1.0,0.4650624639773446,0.3626374161582052,0.0823761336530466,0.9766382326234168,0.0,0.5307179005598718,0.0066485874894488,0.0,0.7119406749760226,0.0,0.0197875568823651,,,0.0,0.0175350378735814,0.5354933260021054,0.2865107812997186,CN(C)CCCNCCCN(C)C,2,1.97484914,1985.0000016212125
1576,0.5959606875258954,0.9368531857913994,0.0158118727607434,0.22271248586105,0.4691905231703855,0.011719501361781,0.209179483424193,0.0265462666537861,0.3545066160629768,0.3504200881877511,0.0346109282630072,1.0,0.7564697191082417,0.3572042929257802,0.2856005933010557,0.9495652559459354,0.0055595223406923,0.5003496183603637,0.0143460067168333,0.0894020641408502,0.8535981000516023,0.044945013651648,0.0449700049369769,0.1406421125465069,0.0316580526978606,0.0504949647854624,0.5908965433020166,0.4882402583640488,0.1936877713493966,Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1,1,3.03671759,346.50000019377654
1577,0.5743519422073751,0.7418415945119096,0.0093232249252756,0.2638214536007711,0.4770896845854859,0.0118621935246749,0.0112068548750298,0.0429129211314327,0.3491369702698917,0.3519923845607252,0.0660363566379191,1.0,0.5123547933553032,0.3570459806470912,0.1594678993435817,0.9490694848039462,0.0,0.5026986164243431,0.008458899804242,0.0550633054280542,0.8556514885609345,0.0225902622139854,0.0200162374268927,0.2555845252111163,0.0634757166485556,0.024183925747982,0.0348051526539239,0.4880207266009341,0.1265820977565174,CN(C)CC(=O)N1Cc2ccccc2CC2CCCCC21,2,2.3108737880000003,1400.0000014104507
1578,0.5752087669741222,0.9423318769745502,0.0394307092381084,0.0312166144703057,0.4849504525105516,0.0453228064925242,0.1359387122074026,0.0360950023566452,0.3468085957955008,0.4408426048021792,0.0073150520623366,1.0,0.7740593237004789,0.3572102880211019,0.2875929126169224,0.8451079950281536,0.0215288199674401,0.5284156836272271,0.0489287189526049,0.1058167548077451,0.8557271852299577,0.0299678464790418,0.0579171900354871,0.1228414998959346,0.0962106536458378,0.0234314636173201,0.1745520840261171,0.4879312154157926,0.1745259407885692,CN1/C(=C(\O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O,1,3.3945830000000004,136.00000000861473
1579,0.5749430360717713,0.715186301089797,0.0209109443971575,0.3353959053596708,0.3558880310832987,0.0252681807945478,0.0106788571033388,0.0230275404000745,0.3526077859503664,0.3643544186384162,9.134120781371808e-05,1.0,0.6217239213011533,0.3574502354910152,0.2091682970870703,0.9510906136544672,0.0065578958526848,0.5702832064821945,0.0189723604101937,0.0,0.7187043696691644,0.0063445084526332,0.0180268495908056,0.0664144256040311,0.0072535438822354,0.0069812980203296,0.0347452865219958,0.4882586034392561,0.1132173422505252,OC/C(O)=N/c1ccccc1,2,1.949002327,1700.000000076331
1580,0.5755053612009411,0.7403047629496347,0.0096557730754765,0.2795278930020141,0.4920040807032495,0.0,0.0660694970714438,0.0120693226691733,0.3545260390672449,0.3409133147110176,0.0563790003980231,1.0,0.5635011577826532,0.3572593233043082,0.2311705247924806,0.95014181316279,0.0,0.5304608886626379,0.0087606185233742,0.0463115495032625,0.7167046144424745,0.0277177700807037,0.0255469115317375,0.2601413986027337,0.0738832308180395,0.0344316258080439,0.2040105803274848,0.5353028593831459,0.1130208089303754,Clc1ccc(N/C(=N/C2CCCCC2)c2ccccc2)c(Cl)c1,2,1.996622983,3500.0000030194155
1581,0.4422709624874053,0.7108163408222076,0.0104119242265286,0.3424891482807903,0.3844529076357977,0.0235816948864559,0.0111549155418113,0.0127756549743119,0.3473638849192782,0.3921507217174431,0.0103079165089854,1.0,0.5147413736943673,0.3570792328201461,0.2052037145805222,0.9492275233084868,0.0,0.4145522241173943,0.0094466694204486,0.0302896683678868,0.8565176276666848,0.0063445084526332,0.0120779247665155,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348392916885843,0.4879543357815711,0.0,CC(=O)OC/C=C/c1ccccc1,2,1.7280000000000002,3296.4225336455943
1582,0.4425856579347142,0.9584159693249092,0.0251786456580692,0.2405336657827691,0.4900876918689492,0.0480779788084048,0.0112212534049979,0.0172932504010708,0.3472327203895338,0.4045657994511357,0.079130109433094,1.0,0.5105537743286704,0.3570383988025373,0.1687760771425008,0.9490232819939902,0.022548757763697,0.4173450149755144,0.0228444173057236,0.0,0.8566133054680822,0.0682612088331943,0.0237861253866124,0.1372669686693113,0.0566308344546327,0.0688776636199625,0.0348571272368809,0.4878636073710248,0.0,Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1,2,2.054593687,2808.00000076667
1583,0.4410056357747629,0.9382154844753872,0.0219244244739602,0.0156291691937472,0.4956715693497264,0.0682079238759071,0.1438055151042895,0.0511257031267408,0.3514333236098027,0.3884114918126772,0.0570002174260827,0.7719339801048297,0.7127456976047878,0.3637467080930933,0.187534121755695,0.8234493432623994,0.0113026467915718,0.5095531403780591,0.0681668791867961,0.0,0.8541799672706145,0.0103605389184842,0.079709184246006,0.0423347302710716,0.0145070877644708,0.0060459814369954,0.1749363500544813,0.4881719835343908,0.0,CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC,0,4.12800943,34.000000005830266
1584,0.4435323447935098,0.939854028248691,0.0319364991389378,0.0319697495126022,0.4573773304614277,0.0556722035307173,0.1359163352806206,0.0317028604069026,0.3457106080683615,0.4682869922157162,0.1050527135947942,1.0,0.5565940090845599,0.3609926034976332,0.1288372754451412,0.8462608415060587,0.0216783529863488,0.4116218189478625,0.0319857761175266,0.0,0.8565812384156246,0.0,0.0360475884138586,0.0292889581640469,,0.0,0.1745516912235319,0.4878463016621435,0.0,CCCCCCCCCCCCOC(=O)CS(=O)(=O)O,2,2.644072654,700.0000007069226
1585,0.5831389029415714,0.935420360861512,0.062198380807221,0.2570710648816953,0.4313011376038161,0.0736606268302795,0.0072965593205837,0.0355249311273161,0.3468281064868621,0.3922687438066128,0.0103079165089854,1.0,0.731228465187462,0.3606295453130037,0.1991114755749845,0.9665023825855678,0.040195243421674,0.5586996175317602,0.0564321761462617,0.0236892679203112,0.9955181992273366,0.0,0.0729121364332025,,,0.0,0.0350679301379149,0.4847040888294763,0.2193205364742625,CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],2,2.395206405,1027.0000009678365
1586,0.581833012272557,0.7661881935121952,0.0341574457134939,0.291294350003228,0.4136516162552413,0.0243615874488421,0.066110587954536,0.0100163783928855,0.3468509313177106,0.5097916774631884,9.134120781371808e-05,1.0,0.8216298931178642,0.3574195445841268,0.4417973028613381,0.9505348846770856,0.0260494440563531,0.5254855896335764,0.030990822722293,0.0,0.9953571298359684,0.0165680038308436,0.0536021435357255,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040193645430813,0.4852275402290379,0.1675458919925755,O=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1Cl,2,2.734708642,500.0000001949395
1587,0.5758007610538323,0.731815267199434,0.0249727825174686,0.1134800095107292,0.4264877775173743,0.0244962839219488,0.1358835518018668,0.0265338181025783,0.3473629604516079,0.4101312376142422,0.0064948798985572,1.0,0.7602031143040302,0.3572616536017965,0.3040565884858586,0.8462706540959174,0.0059250464290919,0.5813771393389805,0.041888615506187,0.024338748829441,0.8556545443342272,0.0230495558237507,0.0383290127983459,0.0918672259352419,0.0305022958324329,0.0299697541819576,0.1745241178168444,0.4879528212057218,0.1603393933817323,O=C(O)CSc1nc(-c2ccccc2)ns1,1,2.702981672,499.99999959567646
1588,0.1289907157006684,0.5118970665254831,0.0,0.2995331865338962,0.364918723312859,0.0,0.0084894632343884,6.257541731269304e-05,0.3417789599896291,0.2157644874990275,0.0955782338862133,1.0,0.3578440242395344,0.3595032268277581,0.094769426144932,0.9610842451091368,0.0,0.6684169831315712,0.0,0.0,0.4335975283715522,0.0,0.0,,,0.0,0.00209967374297,0.7894263652912736,0.0,C=CCCCCCCCCCC,2,1.527176039,4999.999996561704
1589,0.5772407357508194,0.7648871286845943,0.017838832914349,0.2635808253891384,0.4892672033081742,0.0111906166149052,0.0119574172491101,0.0351148329635202,0.354846977450222,0.3607242066612742,0.0454203295042605,1.0,0.562050534588546,0.3564203425809039,0.215188550581831,0.9460344422102456,0.0,0.4441906422565536,0.0161850541477344,0.2081883239562792,0.8567345024053831,0.0736315246883448,0.0274479321393197,0.3016309790915481,0.1639683612857411,0.0388539685802731,0.034855789765607,0.486901808643869,0.1780385768912643,CN1CC(c2ccon2)CC2c3cccc4[nH]cc(c34)CC21,1,2.86535571,399.9999995580318
1590,0.5732469631758292,0.7194988029674474,0.0103010748431283,0.3440778382587167,0.3207102610655415,0.0,0.0112007440648738,6.257541731269304e-05,0.3545202965712821,0.3025142598219008,0.0205244918101572,1.0,0.4751170418987293,0.3569974364101425,0.165894862687515,0.948868345412518,0.0,0.5910927356612408,0.0093460965140712,0.024880933399369,0.5814164557691945,0.0179449798006093,0.0058055877613531,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0174252380771441,0.535776567548805,0.1214215660818939,Cc1cc(C)cc(N)c1,2,2.233101845,708.5000001330523
1591,0.4425993371514414,0.7500808230769267,0.0208238484530572,0.3312556381466458,0.4244930814554108,0.0471633897729119,0.0111427795605671,0.0254887345313112,0.3488869062325222,0.4363066520539782,0.0205244918101572,1.0,0.5570410521950523,0.3570628338998067,0.1998520517501386,0.9490914794840692,0.0118500928581839,0.4133497041740605,0.0188933388408972,0.0,0.8568396496680983,0.0084593446035109,0.0245292100730266,0.1183370532733165,0.0575264994862477,0.0060459814369954,0.0348577374741878,0.4878635225263761,0.0,CCOC(=O)c1ccccc1C(=O)OCC,3,1.393787771,8975.000002958988
1592,0.5736150619517983,0.937863679593004,0.0188285595518517,0.0303662665461604,0.4344701849367695,0.0336788742236962,0.1357517688205426,0.0201896232168405,0.351461045485626,0.513246130129171,0.0277482026646801,0.8526088383754715,0.6864831304318684,0.3572161977574771,0.1829243760842696,0.8489779386563295,0.0076890528130231,0.4588953981970405,0.0296941506079272,0.0214165510182173,0.8547026820319268,0.0144410045370474,0.0388432142448018,0.0732014124079753,0.0239506741958061,0.0052359735152472,0.1745026162108325,0.4881260539721658,0.0685618813500876,CCOP(=O)(NC)Oc1ccc(SC)c(C)c1,0,4.740851982,5.000000001012965
1593,0.9965235747890968,0.9377246361079752,0.024386864348067,0.0202685305953823,0.4801548535965598,0.0671523117889666,0.1429422988658574,0.018455647545022,0.3468392797416579,0.4922176323124734,0.009205005846731,0.8660530112376708,0.9251565225706502,0.3572375513324312,0.2862345907909358,0.8264914061882008,0.0286282725542054,0.4260199483043745,0.0371760564645031,0.0777109057151076,0.9966669842520008,0.0106740152413517,0.0668489067288482,0.0833215101631117,0.0252452654658065,0.0052359735152472,0.2040017917661127,0.4131882398832639,0.0574624180385441,C=C(Cl)COP(C)(=S)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1,3.273801952,199.99999982239936
1594,0.576120549189864,0.7539023078615071,0.0162513113877946,0.3198288465373701,0.4263894978043291,0.0,0.0112670636972592,0.0425730445560342,0.3530560570097865,0.3671270625391055,9.134120781371808e-05,1.0,0.5477532620785761,0.3568880188136192,0.1837366804905152,0.948452552492344,0.0,0.5313675225569326,0.0147447064528295,0.0808268614533227,0.7170214845670755,0.0220989586662641,0.0270018424202895,0.1096710542049994,0.0345428495674741,0.0091875655461438,0.0176917186734481,0.535213909008349,0.3176622156624994,CN(C)CCNc1ncnc2ccccc12,2,2.508957622,670.0000000965331
1595,0.4422721314619029,0.7508652188314782,0.0104119242265286,0.3287686504331646,0.3918078371056032,0.0235816948864559,0.0113863012762515,0.0060968568336358,0.3491558671529176,0.427352666719018,0.0197823962175663,1.0,0.5213090162080205,0.3568906914378235,0.2354087453455588,0.9482832392373444,0.0,0.448528874238016,0.0094466694204486,0.024338748829441,0.8566166242616746,0.043832437092494,0.0126683676941536,0.1292671574018215,0.0615483608011545,0.0179323220401807,0.0348393106721551,0.4879543662280794,0.0,CCC=C1OC(=O)c2ccccc21,2,2.0235617130000003,1650.0000014091188
1596,0.5736022614063432,0.714557959007398,0.0120707060709831,0.3547606391239027,0.4367346595256248,0.023439002723562,0.0109136805991264,0.014436951364793,0.3524453594512756,0.3483669676094899,9.134120781371808e-05,1.0,0.5613096198475274,0.3574146538906259,0.2106918889892055,0.9509161663077518,0.0,0.3745486234475891,0.0109516711265961,0.0497618667987381,0.853752623717583,0.0207210778369684,0.0194301234241438,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0347668753552082,0.4881715948536016,0.0759844285187943,COc1ccc(Nc2ccc(OC)cc2)cc1,2,1.967667326,2469.9999978560295
1597,0.4425987207118389,0.9351964626213104,0.0208238484530572,0.2602492521654065,0.4076001978799839,0.0471633897729119,0.0083678716260826,0.0254887345313112,0.3415545394043184,0.4157472891989693,0.0205244918101572,1.0,0.5471439351594639,0.3596637182705151,0.1658915070064441,0.9617330868588946,0.0172249343843868,0.4144772409329518,0.0188933388408972,0.0768514919402623,0.856833878051059,0.0,0.0244224364808545,0.0377508792836546,0.0024178479607451,0.0,0.0348577250327494,0.4878635336105235,0.0,C=CC(=O)OCC(C)(C)COC(=O)C=C,3,1.598,5355.961765551393
1598,0.5959025145432595,0.93787473255967,0.0351867614164967,0.0307398798835681,0.472167838898334,0.0565906058735635,0.135730507203352,0.0294775257198978,0.3490015679927038,0.5713907120069446,0.0589715070170204,0.8217628348720726,0.6838870692436815,0.3591683098422262,0.1666175225547001,0.8698209313374078,0.0132827446906111,0.3865019778623743,0.0354483576085199,0.0308318529378149,0.8559250759553335,0.0166750357136659,0.0589783512563825,0.0236938614092768,0.0452308751239291,0.0031415841091483,0.165082191928952,0.4879592015780484,0.1222603312712401,COc1c(OP(=O)(OC(C)C)OC(C)C)cnn(C)c1=O,0,5.226778931,1.8999999993060352
1599,0.5759171406142267,0.7443179249189404,0.0165561471921455,0.3375001900478085,0.4066282074719252,0.0109284999221816,0.0107439966507875,0.0101390340728975,0.625323337662797,0.3802500306822219,9.134120781371808e-05,1.0,0.6031889676445241,0.3573645612059239,0.2760659034988347,0.9508232651011658,0.0,0.3764661296977732,0.0150212819453673,0.0,0.8551892809525629,0.0472241466335472,0.0205012261111767,0.1264014956981321,0.0479013483916122,0.0203877572689722,0.0348071057278091,0.4880129487419878,0.1855665309448318,c1coc(-c2nc3ccccc3[nH]2)c1,2,2.460464232,637.9999994819846
1600,0.5759103827495664,0.7098932753915289,0.0113541439854312,0.3679206291444816,0.2469459154093756,0.0,0.0067022294090797,0.0101390340728975,0.3548215227624614,0.3200794095410153,0.0103079165089854,1.0,0.5686047385017109,0.3609822372884166,0.1739051710453211,0.968829493262682,0.0,0.5589623775763253,0.0103015391246565,0.0271096853185327,0.7151838491086998,0.0,0.0129428824639146,0.0182557251738753,,0.0081115352902942,0.0176793001065576,0.5352414683687166,0.4060428822152786,Cc1c[nH]cn1,2,2.038734958,750.9999998176629
1601,0.5736062022435189,0.7078249645560447,0.0115204180605316,0.3033162843123553,0.296620732608763,0.0118621935246749,0.0064704025260116,0.0126500513786984,0.3491639883664633,0.329549757164757,0.0379892600421372,1.0,0.5567766273871486,0.3614494017812602,0.1300654918310143,0.970529945985353,0.0,0.5494027979883691,0.0104523984842226,0.0567212543406513,0.8556412840324441,0.0063445084526332,0.0123953591684941,0.0315205361113181,,0.0,0.0348051134024198,0.4880208858715609,0.1546258972331086,O=C1CCCCCN1,2,1.860011909,1562.0000008763989
1602,0.575514046201355,0.9390528325466776,0.0231714800372137,0.2505637914390916,0.4256128966142165,0.0237243870493498,0.1355729840292633,0.0172294365214744,0.3489077710587184,0.3992435039045716,0.0591645062370716,1.0,0.6402411409364397,0.3597894524686325,0.1674547349696287,0.8507806148847802,0.0053748415262029,0.5484535017505343,0.0349598606346868,0.0,0.855835581355939,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0030418257338603,0.1744982671936679,0.4879709919368656,0.1548099756474008,CCCC(C)C1(CC)C(=O)N=C(S)NC1=O,1,3.31624641,117.00000002647265
1603,0.5746941452236964,0.9375219717167872,0.0320988143074882,0.2666468381607248,0.3897521043926423,0.0489925678438977,0.0066372130821906,0.051568914259991,0.3489242969958103,0.4082942860032869,0.0286976568648714,1.0,0.6768846674146684,0.3611622292157533,0.1640843082784347,0.9692024105434426,0.0307094597411685,0.5451424160057614,0.0291230401752841,0.0,0.855854551666672,0.0662811614743124,0.0373053296477554,0.0233287394257254,0.0072535438822354,0.0230209154925348,0.0348198320827364,0.4879712922350709,0.2052251216197651,CC1(C)C(=O)N(CO)C(=O)N1CO,2,1.758574157,3281.000002699691
1604,0.5740464396533314,0.7402522067224849,0.0147983926839406,0.2899917064602832,0.3732822202550917,0.0237243870493498,0.0083871681354109,0.0294318153163737,0.3417656947298716,0.4010929566871111,0.0192231771562905,1.0,0.6007696603693202,0.3596106847305362,0.1942467052250523,0.9615487479736194,0.0057403656146025,0.485241948468035,0.0134264830013828,0.0823361280451688,0.8559670625073019,0.0181055276248427,0.0188476172732078,0.0591685266366582,0.0345428495674741,0.0046831970833925,0.0348170769778536,0.4879648170020899,0.1131259811465197,C=CCN1C=CC(=O)C(=O)C1C,2,2.314899024,800.0000005036138
1605,0.5764013797204675,0.7447563849864616,0.0332864862724915,0.3340871615955702,0.4848324170001599,0.0354438884111308,0.0114043831672673,0.0293319830814773,0.348860799066246,0.4670083162443783,9.134120781371808e-05,1.0,0.6447513836930402,0.3569789091337967,0.2605595058564737,0.9487736338454932,0.006048062309157,0.4245520727910777,0.0302006070293277,0.048677497658882,0.8565815613442985,0.0409188421882593,0.0383378801878786,0.1980111343977765,0.0998648662203517,0.0222838928945261,0.0348452719786241,0.4879095001650656,0.1750796885135116,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,2,2.616562294,713.9999996725169
1606,0.5741368400841458,0.9379325510709084,0.0092915536728755,0.2485478933835179,0.4485973594238949,0.0126340903972739,0.0111380490405501,0.0305343118756277,0.35261370803833,0.3330214631065904,0.0569382194592989,1.0,0.4824179689762511,0.3571320965901313,0.1434244642893401,0.9494506986407366,0.0,0.5355035488282112,0.0084301646881341,0.0523209873756009,0.7122550418070978,0.028003383537267,0.012868813217218,0.1399153026723688,0.017271424783737,0.0159805426828953,0.0347354096986551,0.4883121233427072,0.07325605828541,CCCC1(c2cccc(O)c2)CCN(C)CC1C,2,2.445444476,887.000001004486
1607,0.5769810845119963,0.7051142181532926,0.0107009244046794,0.3315849300141059,0.2933363230902311,0.0,0.00411750592602,0.0248638098914518,0.3252534649028795,0.3170412824381796,0.0205244918101572,1.0,0.5048191033865701,0.3632002815673529,0.1185585165489325,0.980855669465469,0.0,0.506121734469122,0.0097088773549325,0.0,0.7230332850910648,0.0,0.0125541319146645,,,0.0,0.017783458487818,0.5348748029396301,0.2953852776160938,CCN(CC)CC#N,1,2.845779967,160.00000004122157
1608,0.5748617758775543,0.9378845073536184,0.0269680714186741,0.0305780741228685,0.4240841711289743,0.0463129646209702,0.1361328896465888,0.0185822838497767,0.3516082131545157,0.5132442321445596,0.0302735197050079,0.8456642988952481,0.7781152071672549,0.3614097700311202,0.2102224184459082,0.842123727226204,0.0076890528130231,0.5507716235604966,0.0482785869506653,0.0448728019613876,0.8546033092981477,0.016169280448253,0.0521691007846929,0.0372951502895374,0.0072535438822354,0.0543959182839669,0.174531245573968,0.4880949629981636,0.0791040020278336,CCOP(=O)(/N=c1\scc(CO)s1)OCC,1,3.2430000000000003,161.90618403414322
1609,0.5752013841308588,0.9368442662716951,0.0240582751044161,0.2503984125907935,0.566466315986858,0.0471633897729119,0.0118988209460972,0.0349331890925484,0.3488890190301699,0.4550394580575681,0.0664025764791438,1.0,0.5689112254311857,0.3566281762157182,0.2342149575363125,0.9470474331040708,0.018093482769362,0.4519982966569497,0.0218279125734092,0.1251327105837928,0.8570087206578526,0.1303351689365798,0.0409618576906973,0.4618712965808501,0.2375770566803665,0.0636286560415574,0.0348652888464237,0.4878825828179844,0.0852824870516592,CCC12C=C(C(=O)OC3OC(=O)c4ccccc43)n3c4c(c5ccccc53)CCN(CCC1)C42,2,2.180437476,3000.00000177195
1610,0.9956567380488676,0.942352102364616,0.0455630554840752,0.0308207386651691,0.5459550144318762,0.0438696687911208,0.1359645235262028,0.0236253606040705,0.346542814484499,0.4696383713386068,0.0145387629168595,1.0,0.7963236524719519,0.356868926335563,0.3207361879957248,0.8450158369819499,0.0309296169998558,0.5243475940870128,0.0443490598229198,0.0749832382540786,0.995354099933196,0.0449033325080851,0.0697021036521203,0.2891708881125291,0.1418244953569373,0.0198933417224719,0.204001793145618,0.4132594227960766,0.1663767046406649,O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)c1ccccc1,2,2.117610264,3499.9999959808083
1611,0.574122446819288,0.7482346839015469,0.0379817494408044,0.2636559300885358,0.5117267079624551,0.0599401723330797,0.0078269995589036,0.0593271996450157,0.3472075281231936,0.4229092597912987,0.1327234676606154,1.0,0.574060668213073,0.3603137661774082,0.1443621346521756,0.9650456227445732,0.0239161789158849,0.4114426570658723,0.0344605879923133,0.0264315859727644,0.8566566261700491,0.0476176106483401,0.0437079300991274,0.2065476737877801,0.1357378882477434,0.0501168143057565,0.0348632992823174,0.4878636102392072,0.1025241627220594,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,2,2.089285594,3000.0000012332885
1612,0.5761114184429406,0.93497236966931,0.0091292385043251,0.2659808445121386,0.4170594948320114,0.0114955351320421,0.0071319211885148,0.0256242585493123,0.3524241178833251,0.3492550356569427,0.1050527135947942,1.0,0.4492347163378892,0.3609919357797299,0.0888743407531498,0.9683680455110396,0.0,0.2197306921277444,0.0082828972180815,0.0,0.9951906999030778,0.0,0.0125603941234658,,,0.0,0.0347619137901993,0.4877012285683026,0.0822237954838172,CCCCCCCCCCCC[N+](C)(C)[O-],2,1.945134391,2602.9999975828064
1613,0.5736614448548625,0.7283345622597867,0.0230725073734634,0.2860530965676158,0.4544064483020635,0.0126340903972739,0.011188993166739,0.0184566802541632,0.3545113170531538,0.3119404388996746,0.0185727532186544,1.0,0.5364844490802149,0.3572256070801993,0.1848893074541933,0.9499885905974932,0.0060587090966886,0.6061541998974611,0.020933532084553,0.0535126528546587,0.7113073513616047,0.0176865462444915,0.0184031583190938,0.1735670786406931,0.020159000138668,0.0130272794573251,0.0347353613517525,0.4883121103338712,0.1239345989131917,Nc1ccc(CCNCC(O)c2ccccc2)cc1,1,3.107801632,199.99999998274376
1614,0.5740534162134583,0.7403531241509917,0.0153486806943922,0.3026459472380818,0.4743195415146715,0.0353011962482369,0.0112661957874813,0.0310861769236705,0.3491752235946997,0.4552850954082191,0.0285147803335563,1.0,0.564306816219904,0.3570218848148457,0.204248844154298,0.9488959614193768,0.0,0.4198373654535032,0.0139257556437563,0.0838445509205549,0.8556914090717007,0.0324594975847483,0.0267040588957786,0.1685904370666353,0.0252452654658065,0.0298479231015394,0.0348119601326956,0.4879967261659166,0.0652425448675719,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,2,2.744404104,513.9999999533972
1615,0.5742360236302517,0.7057559720158156,0.0492171262297353,0.3143367588201698,0.5201387730639198,0.0974143670362198,0.0042426587794257,0.1504590706581518,0.3524254231372966,0.2993817724737765,9.134120781371808e-05,1.0,0.5731298777335254,0.3637798801810593,0.1108660993169395,0.9823957213123414,0.0,0.497426722165978,0.0446543704315655,0.1717903167317382,0.8537157745452276,0.0,0.0637155509184887,,,0.0,0.0348117578309108,0.4881905410248834,0.0993662049683249,OCCOCCN(CCOCCO)CCN(CCOCCO)CCOCCO,3,1.751353647,7312.99999611425
1616,0.4399135210488711,0.935644413341598,0.00365407074566,0.2522404642830488,0.3028510335937628,0.011719501361781,0.0660646357988387,0.0253081867370363,0.3524658694710768,0.3012123507421789,9.134120781371808e-05,1.0,0.6427417031325725,0.3607872106937917,0.2069256240574649,0.966998264933559,0.0,0.4937377999146977,0.0033153140209407,0.0751364413797955,0.8532406586467637,0.0155408083777263,0.0178425988488062,,,0.046729392603086,0.2040105671543584,0.4882404123319794,0.0,ClCC1(CCl)COC1,2,2.4122476880000003,600.000000246292
1617,0.3449152346911037,0.703427190204188,0.0,0.0369499359550483,0.238286411496581,0.0,0.2093757577670573,0.012971019850415,0.3523845443101602,,9.134120781371808e-05,1.0,0.7425946252695479,0.3607707310443507,0.4593258889594412,0.7572995645065114,0.0126747705843802,,0.0,0.0,0.4552848792037715,0.0,0.023222233992771,,,0.0,0.5475382525457424,0.7912766081832183,0.0,Cl/C=C/[As](Cl)Cl,0,3.618,49.96191835698763
1618,0.574979930690825,0.7399168867607434,0.010206061085928,0.3259142298539056,0.340247671519961,0.0,0.0076645166557761,0.0101390340728975,0.3526571585460321,0.3166875649937014,0.0402155468199098,1.0,0.5152304521268286,0.3601107707090897,0.1594728838508107,0.9647218667771288,0.0,0.50933262363014,0.0092598911657477,0.0271096853185327,0.7171003327578742,0.0161929921688284,0.0131773641991712,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.0175936275448557,0.5353626270477229,0.2480394125968265,CCc1ncc(C)nc1C,1,2.475205888,455.9999995383665
1619,0.5958572154006292,0.9378604143900422,0.0278786199251766,0.0244092032365801,0.4439880942077197,0.0336788742236962,0.139143791459978,0.0233071174122857,0.3490301188524543,0.4613759342582776,0.039412778555756,0.8535034349731987,0.7439461470048393,0.3589596934127818,0.1885466080074381,0.8419723217671694,0.0067472271147498,0.4896564189791733,0.0379052100357392,0.0265388823119662,0.855752262937249,0.0161929921688284,0.0527611757665863,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.1745771098618876,0.487974196526672,0.1462886138530694,CCOP(=O)(OCC)SCn1nc(C)ccc1=O,0,4.6529110010000005,6.500000005112167
1620,0.5741465398146228,0.9398513882015408,0.0295651141154813,0.0319674613827806,0.511182596027507,0.0439527021689362,0.1359164141121799,0.0436548884327536,0.3456781999378661,0.4307343086309651,0.1429506324291177,1.0,0.5389608673748053,0.3591371984286575,0.1229203152210962,0.8462607596250494,0.0157533065572569,0.4940826110607066,0.0298342342989529,0.0875531072784663,0.855729411664189,0.0,0.0364282764817627,0.0382729157614603,,0.0,0.174551694467921,0.4879044022579665,0.0482745218222444,CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O,2,2.375533441,1699.9999983010644
1621,0.5744167559709765,0.7521717166780405,0.0118569251172826,0.1188462338907195,0.5217062146463866,0.0126340903972739,0.1356458453204062,0.0681219510002483,0.3526652348345847,0.3380873897006266,0.0240132426254404,1.0,0.620366062981548,0.357419545037707,0.2064464834735314,0.8492502337548559,0.0,0.4943292593590819,0.019845189561969,0.2365962194419945,0.7138682983649076,0.0475342335601201,0.0409030175751977,0.2388496738407746,0.0628104440521866,0.0296156424732595,0.2040017910624928,0.4883120093326586,0.1555988959548937,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,1,3.10393167,317.9999998727872
1622,0.4397579325823966,0.7194988029674474,0.024026603852016,0.3470419763512368,0.3207102610655415,0.0379022711918217,0.0107001990498164,0.0155489118706482,0.3545202965712821,0.3903083262220381,9.134120781371808e-05,1.0,0.5930690893729846,0.3574297048750455,0.2287010080165092,0.950803247955744,0.0,0.6336534414892124,0.0217991774573013,0.0796166469358987,0.7125809005191317,0.0179449798006093,0.0174167632840595,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0347539166254827,0.488260815987982,0.0,Oc1cc(O)cc(O)c1,2,1.498692978,4000.0000011363304
1623,0.577789399404754,0.729655585090543,0.0234486034957144,0.2905487462600312,0.4563819721630079,0.0230528101395801,0.0099328961973439,0.0409610287639479,0.3491168982362268,0.365347907185211,0.038731355634728,1.0,0.6014728920776732,0.3581820275567665,0.1799695934514433,0.954537503612534,0.0,0.4680434250141664,0.0212747615883335,0.0567212543406513,0.8572884122559442,0.0294249659922714,0.033317066637398,0.1283674747060328,0.0316580526978606,0.0126879748132945,0.0348579304798074,0.4869000315917284,0.2048278574728664,CCN(CC)CCc1nc(C2C=CC(=O)C=C2)no1,2,1.873112915,3499.9999977242296
1624,0.5752510195132408,0.7614479978642493,0.0260416872859716,0.1126171598647559,0.4922944439732279,0.0244962839219488,0.1358738831897432,0.0654782506443456,0.3488482866010388,0.4321625005765188,0.0097486974477096,1.0,0.7269754446677348,0.3574090771569089,0.2255697025896363,0.8449734894131103,0.0,0.4915082472163136,0.0337709452057254,0.1651313979502701,0.8558433314512112,0.0571804165814519,0.0523493306782972,0.1592183427891354,0.0546796674505108,0.0499467498359963,0.2040017897248934,0.4879703605539037,0.1807817928668899,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,2,2.1895354730000003,2299.9999989527996
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1630,0.4422715512825732,0.9352054580295804,0.0104119242265286,0.2657188823935048,0.4114586344695634,0.0235816948864559,0.0109674314600817,0.0117588753081838,0.3490192136559036,0.389844085111892,0.0579548632381597,1.0,0.4877013888392812,0.3572400886696986,0.1640727619075107,0.950013910456185,0.0055595223406923,0.4124567500667202,0.0094466694204486,0.0561790697707233,0.8566087468592093,0.0063445084526332,0.0121856575952505,0.066763602992187,0.0036267719411177,0.0069812980203296,0.0348393109613151,0.4879543503509597,0.0,CCC(=O)OC(C)(C)Cc1ccccc1,3,1.439406386,7500.000000609656
1631,0.4428192567673952,0.937944821732361,0.0177200657178487,0.0307397595541821,0.5198809724528588,0.0448711045117825,0.1357306041354639,6.257541731269304e-05,0.351581079918224,0.6688943409076095,0.038731355634728,0.819745267098157,0.5614812840043547,0.3571300141169919,0.223066243352647,0.8698199396029961,0.007764696462892,0.4709839656044944,0.0196009410750525,0.0,0.8552611260135617,0.0215322900275122,0.0341980709247242,0.1793728741117116,0.0189444472133198,0.0200085774776548,0.1650821945620553,0.4881067951659094,0.0,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,3,1.5824699130000002,10001.000010918371
1632,0.1287252641519087,0.7058857103283831,0.0,0.2769069569469943,0.5303754303901289,0.0,0.0084256213981852,6.257541731269304e-05,0.3524210606970771,0.2193516924957554,0.2334156189544818,1.0,0.354953570033679,0.3603298476545064,0.0896189138544469,0.9651272526054888,0.0,0.7046903708956026,0.0,0.0,0.4309219688339284,0.0,0.0,0.219394688255443,0.0255789877362202,0.0,0.0020838839311193,0.7907496974946329,0.0,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,2,2.626161685,999.9999992288252
1633,0.4415788342755846,0.7616193885343718,0.0250282072091688,0.2680413606933791,0.5370806165796097,0.07045970033358,0.0115481451622339,0.0393027619211209,0.3472632249449794,0.412015809257764,0.0465286449380761,1.0,0.5473475692234715,0.3569750343106064,0.229299430860526,0.9486116657286202,0.0119327373788878,0.3762283381875566,0.0227079255042114,0.1033059148562099,0.8557514159030104,0.0837707657380229,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0323122837202255,0.0348219399267611,0.4879930722262736,0.0,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,0,4.198022223,25.00000002086439
1634,0.5815927177603315,0.7645649703579573,0.0520833745719432,0.2811506694295658,0.5259988839380654,0.0593441834973329,0.01132866096484,0.0304656360190976,0.3253503718037921,0.4402958931713482,0.0484803835295788,1.0,0.6581473280486897,0.3570356613881325,0.2307286841407539,0.9490610574879638,0.0286696378540289,0.4095917056452686,0.0472548984393239,0.0780009277213109,0.9952021571795812,0.0221739253726951,0.0549775951634813,0.1858354443307154,0.2444988989670204,0.0099729615734309,0.0349653895643744,0.4852839693387295,0.1293825897929442,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.392760066,1560.0000011443765
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1638,0.4423092363231335,0.935207185277356,0.0140659949721886,0.2566507665804229,0.4810793447602486,0.0353011962482369,0.0660274606956323,0.01843767344886,0.3490850813452905,0.4461147443304383,0.0873949461427631,1.0,0.5402141270126116,0.3574603368318792,0.1746845789854985,0.9509039161967118,0.0060587090966886,0.394654036447966,0.0127619834413893,0.0219728006738215,0.856577586282601,0.0317100888259794,0.0250898528856744,0.1542791125389395,0.0584817861856085,0.018871444856078,0.2040017869466488,0.487937990110515,0.0,CC1CC(OC(=O)C(C)Oc2ccc(Cl)cc2)CC(C)(C)C1,3,1.636618934,7499.999998030616
1639,0.5747349292622987,0.9363664512950716,0.0319167046061877,0.2514635628938189,0.6117038177798317,0.0832376800750559,0.0119858642388341,0.0688514011551449,0.3524454215067474,0.4340798912807381,0.0558197813367473,1.0,0.5561569414912539,0.3569666022126678,0.2048755207593074,0.9485877094785105,0.0,0.3797738360679835,0.0289578132576641,0.1112423751987775,0.8543713423225101,0.0848588745644792,0.0531589105773328,0.6950059326033858,0.3784421990279301,0.0346221770643845,0.0347991140781128,0.4881714128033672,0.0614006502478853,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,0,4.337988792,27.999999991258864
1640,0.5765444540134792,0.940079732192325,0.0601159959619153,0.0323346063201863,0.5295796602661527,0.0679899123434873,0.1358610834249249,0.0642930959162839,0.3467304464562237,0.4636782096059859,9.134120781371808e-05,1.0,0.7448719343512865,0.3572414988262857,0.2192897476476105,0.8478162276817413,0.0219834119182211,0.3930134342656094,0.057552845674467,0.0616637058756298,0.8560356145041983,0.0220989586662641,0.0833805444263618,0.1002552005196529,0.0730044397322402,0.0091875655461438,0.1745504414238301,0.4879191507273883,0.2608961218227811,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1,3,1.831865784,6250.999996268624
1641,0.4401770561322624,0.7704663390942175,0.00730814149132,0.285776751829411,0.4504384394110576,0.023439002723562,0.0661771974938166,6.257541731269304e-05,0.3542513519172305,0.4301417067591933,9.134120781371808e-05,1.0,0.6569332617202627,0.3574182345107106,0.430213761553947,0.9502638591878396,0.0,0.4164909658804578,0.0066306280418814,0.0,0.8542427966283485,0.0405358249209314,0.0373306839704519,0.1077492924358302,0.1851460226362191,0.0117140890341787,0.2040281988017657,0.4881858677548577,0.0,Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2,0,5.604730816,0.8000000000584849
1642,0.6024025131449988,0.7596870011479278,0.0200874918347552,0.3196016020637879,0.4674151794240962,0.0,0.012432923668608,6.257541731269304e-05,0.3545076079703244,0.361192935818472,0.0103079165089854,1.0,0.5197230905005888,0.3559474256223154,0.2437757248307688,0.943732019135084,0.0,0.5320399377278544,0.0182252473913902,0.0235634225427433,0.7401086579481526,0.0371607623487361,0.0195889122514304,0.2213687708741568,0.0835286088292904,0.0166264489517376,0.0191537953125906,0.5251143169068598,0.1843624496832668,Cc1ccccc1N=Nc1c(N)ccc2ccccc12,1,3.338004699,119.99999990992782
1643,0.4422970913111423,0.9379381463957002,0.0140659949721886,0.256531342755829,0.5127698128194799,0.0353011962482369,0.0662907952612877,0.0060968568336358,0.3491061246147713,0.3999432908670746,0.0302735197050079,1.0,0.5815738075844644,0.3572628259655219,0.2453040355169664,0.9500802069184155,0.0,0.4113420795949305,0.0127619834413893,0.0,0.8565428331911455,0.1474647447025123,0.0306895071287047,0.2132876221291535,0.0771232744034252,0.1694094353208504,0.2040149932987441,0.4879394510223658,0.0,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1,1,3.009304415,382.99999966925117
1644,0.5768039183561207,0.7317142028799128,0.0103208693758783,0.3281871897921043,0.436461039851938,0.0117243775769159,0.0111769409240704,0.01113523842521,0.3526831835199708,0.4183273329879365,0.0197823962175663,1.0,0.5211188391228091,0.3572169993191927,0.2193805249920629,0.9499576384880516,0.0,0.2513407832350777,0.0093640559616386,0.0774165134533735,0.995192639953371,0.0157544502136308,0.0130405442622569,0.1478776720918868,0.011514283189158,0.0130272794573251,0.0347620213637573,0.4876990303435002,0.0788365353382901,CCc1ccc([N+]([O-])=Cc2ccccc2)cc1,2,2.224021558,1345.0000012113458
1645,0.9965100408683722,0.936332664094046,0.0104119242265286,0.2594479073335706,0.3820300811314353,0.0778934573670777,0.0082633842393886,0.0252580370804122,0.3470272376281477,0.4974069390222129,0.0183118486678937,1.0,0.7432027674366081,0.3596381313652542,0.2445744261008369,0.9615907829609186,0.0305230343556121,0.425242886629571,0.0094466694204486,0.0,0.9962113855533978,0.0,0.0403069480747789,0.0169152438915214,0.0160333704833553,0.0,0.0608775677477754,0.4131182706849543,0.0,C=C(F)C(=O)OCC(F)(F)C(F)F,1,3.531678987,60.00000000497848
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1647,0.5766153821968605,0.9377127456438676,0.1331894930620162,0.2499279405643827,0.5886953702140971,0.1471788317527164,0.0074747358639731,0.1606394801649726,0.3417971532073713,0.4088435264227568,0.1449438868579681,1.0,0.6755731736252295,0.3606993081408758,0.1545888738407009,0.966847024352306,0.1089544483840934,0.5184656358046014,0.1208419389019593,0.0,0.8548763730028405,0.08255578772536,0.1164222462029021,0.0749461277413303,0.4016027409680136,0.038053459091142,0.0348652748188645,0.4879838327931963,0.1980262510223911,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,3,1.810366954,8999.99999340224
1648,0.4415649413821587,0.5081305070331915,0.0135157069617371,0.310440183675036,0.2654883583347613,0.0237243870493498,0.006210852409729,0.0127717466842961,0.3415600831135748,0.3180912835211019,0.0285147803335563,1.0,0.5453926297511543,0.3616403789358994,0.1524673386776728,0.9713290300443732,0.0,0.5327832861782544,0.0122627107990158,0.0561790697707233,0.8547715932776525,0.0,0.0113011668833102,,,0.0,0.0348145864675008,0.4879716202006082,0.0,O=CCCCC=O,1,2.47416855,336.00000010272663
1649,0.6153168627277752,0.9391392010951648,0.0328628832716403,0.2414699503922749,0.4988014682442243,0.0243535917590549,0.0114494237679162,0.0423039368599811,0.3413679303933729,0.5264655700402681,0.0728170021624063,1.0,0.6065717806348704,0.3568862982854874,0.1952965062162219,0.9482374215762652,0.0,0.3917292681185671,0.0298162748513855,0.0744596027225167,0.853723241835479,0.1013141063060194,0.0388413068577974,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347575455701338,0.4882120903944568,0.2114355660808516,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=N)CCC3C1C5,1,3.703680973,61.99999993718401
1650,0.6024029854252342,0.9361500652721306,0.018915655495952,0.2688799773428911,0.446011170084186,0.0,0.010898862301544,0.0143113477691795,0.3534099300199191,0.3693628502680119,9.134120781371808e-05,1.0,0.5881114212945635,0.3574269747318022,0.21566305767413,0.9510171180599768,0.0046118890045429,0.2288107879910224,0.0171620480954005,0.0530777646239325,0.9951914689229432,0.015187781574879,0.0262839170564001,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0347619278017797,0.4877011505463442,0.2161418186509067,C[N+](C)([O-])c1ccc(/N=N/c2ccccc2)cc1,2,2.04,2200.6274347154485
1651,0.5958657723324536,0.7565511675546512,0.0235119460005146,0.3108217880630252,0.4906174314437311,0.011719501361781,0.0107027533690691,0.0490623297547462,0.3490846253184897,0.4473242772604152,0.0197823962175663,1.0,0.5931444328747104,0.3574503398708949,0.1737571033162034,0.9510908647040742,0.0,0.3988910993218908,0.0213322318205491,0.0551706017672559,0.8557044527990929,0.0197910818234068,0.0402795039631709,0.1501148309826975,0.0398866469927158,0.010122882129478,0.0348071815123841,0.4880088220533894,0.2269971556974405,CCOc1cc(NCCCN(C)C)c(=O)n(-c2ccccc2)n1,2,2.199213342,2000.0000007743279
1652,0.1311377445842632,0.5357948917192041,0.0,0.1154363924214428,0.211111965644261,0.0,0.1358732297670156,6.257541731269304e-05,0.6276019049183381,0.2901665568371452,9.134120781371808e-05,1.0,0.5424957256426494,0.3593764086014607,0.2729802188886244,0.8450732530890214,0.0,0.6207551055414999,0.0101434959860634,0.0,0.461648081091816,0.0,0.0064375997120754,,,0.0,0.1745125432397244,0.7892233427718813,0.0,c1ccsc1,2,1.778889956,1400.0000014056764
1653,0.5748883610061732,0.7111747479632885,0.010206061085928,0.0948953805421541,0.4240817312551834,0.0,0.1390722972164793,0.0101390340728975,0.6191157721779501,0.3148954042976271,0.0170690110340377,1.0,0.6202473878658852,0.3583583327667182,0.2601719382490672,0.8350370635104382,0.0,0.5358017875984026,0.0274348521039492,0.1587734154224068,0.7138295759622514,0.0126890169052664,0.0267352954092291,0.0877897697597826,0.0029014175528941,0.010815380387059,0.1753677567992749,0.5353769853991979,0.1565849863521387,c1cncc(CSSCc2cccnc2)c1,2,2.062671169,2149.999998723777
1654,0.5747423899174968,0.7543858976285334,0.0214256022486589,0.312488402242819,0.4377121928630976,0.0235816948864559,0.0116418733378257,0.024875468680231,0.3473353479737745,0.3609454389766414,0.0197823962175663,1.0,0.5946710688228142,0.3566536548775551,0.1928493964167429,0.9471552895570018,0.0,0.3751572931762045,0.0194393060469459,0.1337287212337624,0.8556557180902242,0.0365147320579446,0.0252609914216934,0.1574192467548867,0.0517037519942984,0.0198585342388572,0.0348070446207336,0.488009094020453,0.1475169279774528,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,2,1.860867448,3200.000000828692
1655,0.9965231811014637,0.9361524147486322,0.0113541439854312,0.2286779828201186,0.4386921848738424,0.032587057488373,0.2091795380352117,0.0101390340728975,0.3529959437989751,0.5012311829436151,0.009205005846731,1.0,0.8561951913205198,0.3573556211547258,0.4758850900865145,0.9499676099411004,0.0119117249191058,0.5754291768779143,0.0103015391246565,0.0,0.9966166453098596,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5908965430649453,0.4131886242311201,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Br)c2[nH]1,0,4.95117273,4.121999997522429
1656,0.5742295563860689,0.7534099580900142,0.0012826857222035,0.1188464354635281,0.4775380628692035,0.0,0.1356458031222447,0.0258805895575799,0.3529452430978972,0.3308115782621191,0.0240132426254404,1.0,0.5596781835603963,0.356630785572557,0.2414652872328082,0.8492480234869698,0.0,0.5311749161891319,0.0102512526714678,0.093437622165546,0.711773938226408,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0196123378044178,0.2040017886397898,0.5355400039770971,0.0593359735620072,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,1,3.19847701,199.99999991926543
1657,0.4428131150800725,0.9378592925268132,0.0177200657178487,0.0307402179642931,0.4313133507299235,0.0448711045117825,0.1357305164059199,0.0379309923968981,0.3515915254659405,0.5245684214566919,0.0285147803335563,0.8406243382508646,0.7034557369963487,0.3627273307216873,0.1841039368203825,0.8698219968834814,0.007764696462892,0.551090047000301,0.0196009410750525,0.0771707601892265,0.8550275795205826,0.0,0.0503805464101158,,,0.0,0.2040193688218372,0.4881070032152417,0.0,O=P(OCCCCl)(OCCCCl)OCCCCl,2,2.339215513,1500.0000008974275
1658,0.5735133247510886,0.94119779216715,0.0182782715414002,0.0315781007782628,0.3996781324923386,0.0208265225705754,0.1359126807583417,0.0151879968035686,0.3469003173407086,0.410398327512479,0.0364805867806701,1.0,0.6323449993771432,0.3574733679323678,0.1799533282608634,0.8463994755802101,0.0099489743934044,0.5442056623289975,0.0195937572960255,0.0286317194552897,0.8550202832404945,0.0044862449501523,0.0254397946761606,0.045374046967281,,0.0069812980203296,0.1745499550590629,0.4879909113538704,0.0878723906338044,CCCCNS(=O)(=O)c1ccccc1,2,2.015127707,2060.0000009876794
1659,0.4399147344635581,0.9351948794075616,0.00365407074566,0.2654872850029868,0.2768765414702917,0.011719501361781,0.0071042823269433,0.0124033920325368,0.3544871762424448,0.2526984721733007,0.0477382879369879,1.0,0.4549299252087643,0.3608525522612317,0.1050752565993124,0.9676269103010146,0.0,0.4929437483156667,0.0033153140209407,0.0289035036829259,0.8535950565182314,0.0109890109890109,0.0064612653733104,,,0.0314158410914835,0.0347525905391942,0.4882404721437273,0.0,CC1(C)CCCO1,2,1.398638661,3999.999995615458
1660,0.5754974952256713,0.938017069026052,0.0024743165937568,0.2633307152389575,0.5210554161218675,0.0113203362782577,0.0115906733814821,0.0247105353358075,0.3538285614471804,0.4402753077729857,0.0569382194592989,1.0,0.4608973979416625,0.3570721111626317,0.1921118668715205,0.9492048543964908,0.0,0.4850495753649448,0.0022449309459241,0.1817839605062564,0.7137614994793015,0.1365566440484822,0.0143573867948623,0.2115643198054168,0.0587392642786076,0.0730662384739525,0.0176418230728319,0.5352350515080203,0.1000930173444579,CN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21,0,4.173090315,23.99999998235927
1661,0.996523519512609,0.936152676416266,0.0138126249529879,0.275404493196307,0.4849885185908426,0.032587057488373,0.0111923530419041,0.0097176174564247,0.3490331522853817,0.4651509588787352,0.0194215811479027,1.0,0.680839142455492,0.3571800694993136,0.2776430488711225,0.949940276669076,0.0116527067245972,0.4863695827659392,0.0125321025125267,0.0750118566907171,0.99661781903229,0.033220069354698,0.037167428208027,0.2030734425691136,0.0864221695984312,0.0142415763329324,0.0608763336228223,0.4131884239287536,0.1229948396422951,Cc1cc2cccnc2n(-c2cccc(C(F)(F)F)c2)c1=O,1,3.075020597,255.9999997112682
1662,0.5736704608218444,0.9354169276038026,0.0223717809141115,0.0260124734187313,0.3811766442124994,0.0219008117552745,0.6409743050059657,0.0429390404940318,0.3524253922889603,0.3912799266601178,0.0281450925459732,1.0,0.594738341670236,0.3627072948634732,0.1171258830065878,0.490568510292433,0.0084974401027339,0.4654988485459326,0.0202977676406673,0.1194707132414817,0.8535327552290665,0.0,0.0318059299417615,,,0.0,0.1399236573407906,0.4882608856720064,0.1764339968455678,CO[Si](C)(CCCNCCN)OC,2,2.220857947,1240.999999364844
1663,0.4418176018020354,0.9591635497172278,0.0368415843544013,0.236566584964748,0.5494892373649534,0.0724315705674597,0.0108296833867098,0.0531193184743475,0.348860187981085,0.3783429100967623,0.1231481271655327,1.0,0.5208199055031375,0.3575795881575237,0.1711639141079573,0.9516058541972348,0.0358530678241356,0.5217229912227075,0.0334261238124315,0.0732679372434588,0.855906127592186,0.1409849488291622,0.0372188573634633,0.313269475205751,0.1489036929620696,0.0836354440719466,0.034832424811981,0.4879714575104968,0.0,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,2,2.128864537,3199.99999911236
1664,0.4399855256473013,0.7440719002628433,0.011662938696332,0.2922910574418468,0.3871535911407907,0.0243535917590549,0.0661213033250608,0.0185822838497767,0.3526165517994059,0.3719911594024308,9.134120781371808e-05,1.0,0.7020561006895641,0.3574547945778869,0.3053292027145011,0.9505819847172378,0.0,0.3850587298173592,0.0105817065067078,0.0265388823119662,0.85360066998982,0.0181055276248427,0.0298284419929638,0.0891310126809923,0.0479013483916122,0.0045344860777466,0.204019380019833,0.4882128691774969,0.0,OCCOc1cc(Cl)c(Cl)cc1Cl,2,2.206827674,1500.000001205274
1665,0.5742305942349535,0.9391009861145176,0.0080405392030721,0.2575268827541015,0.4914137971407311,0.0118621935246749,0.0116015177921293,0.0312183955249435,0.3490237673062034,0.3294817588340933,0.0563790003980231,1.0,0.4798723076322756,0.3568886040055401,0.1745205294070959,0.9482849940143252,0.0053748415262029,0.522818767298026,0.0072951276018749,0.0545211208581261,0.8556426336041583,0.0089724899003046,0.0124216129011066,0.2074765049684915,0.0355349626767267,0.0139625960406593,0.0348050714090163,0.4880210614836526,0.0539494314322633,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,1,3.677681341,64.99999995290182
1666,0.5959608362464122,0.9368481626384774,0.0194659435064035,0.2659982595178223,0.4600418495532253,0.023439002723562,0.0660691808299855,0.0283453467400782,0.3545260557768471,0.3667460573650844,0.0182880823436485,1.0,0.7453141000275076,0.3572408255260964,0.2717741553562449,0.9497328445211,0.0057442031551818,0.5042558327352988,0.017661320737774,0.0463115495032625,0.8544630606744619,0.0365621332974541,0.0458554870816611,0.1037819240397343,0.0239506741958061,0.020771768590216,0.2040105776747736,0.4882022692458732,0.2038088227831534,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,1,2.988780397,307.99999965046277
1667,0.5736151950789294,0.9379307652337135,0.0188285595518517,0.0303665497768314,0.4446802816829094,0.0336788742236962,0.1357341589093021,0.0143741495669862,0.3513456945602259,0.5132067734187991,0.038731355634728,0.8481323638723506,0.6768337584806148,0.3571277910403408,0.1820279279994335,0.8699371968641721,0.0076890528130231,0.4610722643319122,0.0206066701388265,0.0311036371654511,0.8547007671985296,0.0132021622020601,0.0380311386970001,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017871417088,0.4881230990541381,0.0644303756594525,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,2,2.692637054,592.0000005685876
1668,0.4399113426637477,0.5067453982125402,0.00365407074566,0.290945358369122,0.2654883583347613,0.011719501361781,0.0660638838345751,0.0253081867370363,0.3524258177424204,0.2696273123432984,9.134120781371808e-05,1.0,0.6391669325069643,0.3640315473116681,0.182812895203323,0.982483834907646,0.0,0.4966818041468323,0.0033153140209407,0.0514471734594843,0.8532388660838707,0.0,0.0177031369988587,,,0.0,0.2040105663076875,0.4882404731557418,0.0,ClCCOCCCl,1,3.031523876,133.0000000061298
1669,0.4423397690357575,0.7441064844857003,0.0177200657178487,0.288501394735063,0.4784006722070912,0.047020697610018,0.0661218351775897,0.0323036595632762,0.3490914941637201,0.4564188696854432,0.0484803835295788,1.0,0.6424134830036379,0.3574547940835625,0.2185905046664563,0.9505819749728196,0.0059250464290919,0.395577170526134,0.01607729746233,0.0554423859948921,0.8565613217334228,0.0181055276248427,0.0432447380334852,0.1277152376804604,0.0630450453246703,0.0045344860777466,0.2040193907211809,0.4879281094837159,0.0,CCCCOC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.868846553,499.99999976252957
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1704,0.4422620600079583,0.7107712241832449,0.0104119242265286,0.3425097839402109,0.3705206325033745,0.0235816948864559,0.0111529399361375,0.013284044807376,0.3417848637003043,0.4765928564822768,9.134120781371808e-05,1.0,0.5255214080838099,0.3570792344407969,0.22026293573083,0.94922753693281,0.0,0.4160289733124487,0.0094466694204486,0.0,0.8552744395265707,0.0063445084526332,0.0120892594540741,0.0604077958512095,,0.0069812980203296,0.0348391616581281,0.4879544189383145,0.0,O=COCC=Cc1ccccc1,2,1.74762072,2900.000003291918
1705,0.5815755884281104,0.9409837675302334,0.0386032977691561,0.0322160587985147,0.3870313751630202,0.0442713023686824,0.1359165702741179,0.0181512086878355,0.3455648521712612,0.4591948271168289,0.0073150520623366,1.0,0.7865008481457129,0.3574491623302191,0.2909701276997292,0.8461938028658865,0.0197891009340801,0.5244609089733459,0.0380345180582245,0.0530777646239325,0.9952011310078333,0.0078926759647591,0.0419390454247244,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.1745516892477532,0.4852850496965051,0.0968729516542913,O=[N+]([O-])c1cccc(S(=O)(=O)O)c1,3,1.341728536,9249.99999330864
1706,0.1350886568639551,0.7264543793561103,0.0,0.2674540095422601,0.3275957184952852,0.0,0.0099560350542388,6.257541731269304e-05,0.3418461718593535,0.2595694688814123,0.0190403006249754,1.0,0.3839263861580276,0.3587310598776047,0.1624618733913121,0.957307571854762,0.0,0.6438945273796958,0.0,0.0,0.4621629678569376,0.0567377275546024,0.0,0.1267497714227827,0.0274166778706938,0.0681139441826013,0.0024623965980321,0.7881902079644363,0.0,C=CC1CC2C=CC1C2,3,1.292001051,6135.999997962533
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1713,0.4403391096382771,0.9356462850012136,0.0146162829826401,0.2541661762031767,0.5085433118919807,0.0460615027472286,0.3192311420095881,0.0411695206227256,0.3544952101657636,0.5005924160160404,0.0205244918101572,1.0,0.599013303078947,0.3269200773472633,0.2305325144008388,0.5149140124465629,0.0,0.4632768699862531,0.0132612560837628,0.1156140147317037,0.8543051429701205,0.0483823463821423,0.0424901356496207,0.1439556436704544,0.0123601527643702,0.0225639099044855,0.0347926025369765,0.4882096968899213,0.0,Cc1ccc(B2OCC3(CO2)COB(c2ccc(C)cc2)OC3)cc1,2,2.473267297,1129.9999988911748
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1716,0.3457094881185514,0.7114332986734179,0.0,0.0921744321034414,0.3388082184791351,0.0,0.6409410275379606,0.0141938838156002,0.3530590544036404,0.293998737026926,0.0066717852916238,1.0,0.6366369141716723,0.3574727113051539,0.3104914631672709,0.4912708085609444,0.0094490188034439,0.5965625996618567,0.0,0.0,0.5749943230973551,0.0063445084526332,0.017814964893893,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.2040149830057266,0.7861763460333937,0.0,ClC(Cl)[SiH2]c1ccccc1,1,2.9803056810000004,199.99999991888268
1717,0.444064861487049,0.9398507313272833,0.0288327164037292,0.0333531333591088,0.4866015750659819,0.0541594070442354,0.1358613461338819,0.0265319034814013,0.3457650314157341,0.5126116253083229,0.0861037541776324,1.0,0.5622987709724838,0.3572358670073492,0.1547066449406971,0.8474999660991694,0.010321898159035,0.3828096437152632,0.0291697347389594,0.0,0.8554937673100357,0.0103605389184842,0.0369275342538876,0.1062504514789788,0.0048356959214902,0.0060459814369954,0.1745527700496056,0.4879139363890763,0.0,CCCCCCCCCc1ccc(OCCOS(=O)(=O)O)cc1,3,1.537155187,10000.000007278219
1718,0.574122446819288,0.7482346839015469,0.0379817494408044,0.2636559300885358,0.5117267079624551,0.0599401723330797,0.0078269995589036,0.0593271996450157,0.3472075281231936,0.4229092597912987,0.1327234676606154,1.0,0.574060668213073,0.3603137661774082,0.1443621346521756,0.9650456227445732,0.0239161789158849,0.4114426570658723,0.0344605879923133,0.0264315859727644,0.8566566261700491,0.0476176106483401,0.0437079300991274,0.2065476737877801,0.1357378882477434,0.0501168143057565,0.0348632992823174,0.4878636102392072,0.1025241627220594,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,2,2.089285594,3000.0000012332885
1719,0.4422524102135479,0.9349714141957252,0.0147667214315406,0.0239805203358551,0.3146214529045054,0.0244962839219488,0.6409918246111483,0.0194207257103096,0.3472793136413466,0.392749504869036,0.0474664597681428,1.0,0.5629929511827954,0.3626300095854191,0.1493080541243784,0.4899022764102055,0.0139390557543935,0.5802350457698044,0.013397747885275,0.0634107649341774,0.8556535927226543,0.0,0.0181459563986448,0.0182557251738753,,0.0,0.1399223535473667,0.4879530674308201,0.0,C[Si](C)(C)CCC(=O)O,2,1.688010253,2999.999999942932
1720,0.9969800882881634,0.9365030961685424,0.0178744630732991,0.26962186307237,0.5266088882305747,0.07780820537402,0.0113789060077083,0.0229865197488916,0.3524263306286497,0.4838090578218167,0.0646643025609559,1.0,0.6845268613757659,0.3569614617239618,0.2292422103893681,0.9486971302152246,0.0354906758054016,0.5444060053920852,0.0162173811533557,0.0507703348022055,0.9970779008951044,0.0229708013364256,0.0532981751155022,0.2588317125527891,0.1017515693744008,0.0258096696278844,0.0609033638862324,0.4130334295500408,0.0913991899404912,O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)[C@H]1CCCCN1,2,2.892431984,517.9999998849507
1721,0.5734284066795976,0.7391188472026822,0.0206021496862566,0.340697773507679,0.2991212361387174,0.0,0.0106920306764458,6.257541731269304e-05,0.3543465752026088,0.3226683361671911,9.134120781371808e-05,1.0,0.5477532620785761,0.357417334428036,0.1837366804905151,0.950986062509706,0.0,0.6265887321967913,0.0186921930281424,0.0,0.5939691564370185,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0174389668359704,0.5357215806022936,0.2727738751242364,Nc1ccccc1N,2,2.326432253,510.0000000017398
1722,0.5742291877377668,0.7083414830925978,0.0085908272135236,0.2828808945655723,0.3398685754105545,0.023439002723562,0.00507892383253,0.0450882899293757,0.3529507219722931,0.3178746683228804,0.0285963292997751,1.0,0.5586734938771327,0.3626534033476918,0.1104729819826971,0.976381202414614,0.0,0.5165397487148111,0.0077944002442484,0.0286317194552897,0.8540535562305825,0.0115556796277628,0.0198091885579359,0.0329918196889288,0.0072535438822354,0.0145962903830505,0.0347840398330421,0.488202564183785,0.1247133310164197,CC1OCC(CN(C)C)O1,2,2.402304754,574.9999995378005
1723,0.995655759043989,0.7568531284817119,0.0080405392030721,0.3228861306934952,0.4271406126159399,0.0227245460207992,0.0123789374325719,0.0199056853754759,0.3490222900688919,0.4031425026392743,9.134120781371808e-05,1.0,0.6051309501630319,0.3559564888269736,0.2333377223815947,0.9437605767225996,0.012488484332974,0.5108272817086066,0.0072951276018749,0.0543952754805582,0.9949611887404352,0.0213227993373366,0.0184209584879413,0.1622680639081776,0.0456588129002588,0.0112819549522427,0.0608287522165355,0.4132596573540639,0.0827099991675403,CN(C(=O)CF)c1cccc2ccccc12,1,3.510870989,66.99999997167855
1724,0.4406885628102619,0.7133461774196604,0.00730814149132,0.2984517450546559,0.4190180240795471,0.023439002723562,0.0098181598643694,0.0197786656221725,0.3523924403788972,0.3296203454651625,0.0794046576193639,1.0,0.4542859076838868,0.3583742100832804,0.1153758234780538,0.9555540179675078,0.0,0.51297036174483,0.0066306280418814,0.0578070073658518,0.8539797185879436,0.0,0.0129564006183176,0.087375733608954,0.011975337097903,0.0,0.0347835165005396,0.488201039169247,0.0,CCOC(C=C(C)CCC=C(C)C)OCC,3,1.4797384219999998,7499.999997782446
1725,0.995808868397895,0.7562472400589424,0.0230408361210633,0.2981355611034679,0.4729228707571641,0.0454490920415985,0.0660273895910001,0.0121308184724342,0.348916491147708,0.4187326115888647,9.134120781371808e-05,1.0,0.7712395800272376,0.3572474462804751,0.3011005304653805,0.9500213460507796,0.0289201598638067,0.5637489070913286,0.0209047969684452,0.0468537340731906,0.9953491423704804,0.0279231096251504,0.0426526305641033,0.1652924393970138,0.0924424681570674,0.0112819549522427,0.2040017868955789,0.4132079116402033,0.1193404461744788,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,2,1.916212187,3768.000003789188
1726,0.5741340527051826,0.9363810937482374,0.044739602921673,0.1159543408997789,0.551177585454905,0.0718023658577546,0.1356455334189947,0.0566357297218505,0.3471815278106075,0.438600683905359,0.0620216568005238,1.0,0.6574433219070563,0.3572139705727803,0.2427882209934359,0.8493471842405124,0.051490827283814,0.444960884773171,0.049679423860922,0.0207670701090875,0.8568300588715441,0.1413047365291606,0.0569062756884355,0.2358380471652174,0.1933743469864145,0.1497342014535819,0.1745017046259412,0.4878635999817245,0.0836024114817583,CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O,3,1.65753771,9999.999993433612
1727,0.5755721263543323,0.7399238817655132,0.0096557730754765,0.2980368991473096,0.3725031251828763,0.0,0.0660272361998773,0.0135944921683654,0.3525147803429863,0.3193220378049708,0.0103079165089854,1.0,0.6007696603693202,0.3572030383665397,0.2120158345900468,0.9497486366450006,0.0,0.5333105018170652,0.0087606185233742,0.0776855870110055,0.7136962451166754,0.0161929921688284,0.0186321341072289,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.2040017829937134,0.5352838134598913,0.2007128269391575,C/N=C/Nc1ccc(Cl)cc1C,1,2.840025261,263.99999972030986
1728,0.5741061680285344,0.936370934602353,0.0268690987549238,0.2687769864800122,0.5355440764358251,0.0471633897729119,0.0660276126044322,0.0492103875415155,0.3488884104099654,0.4202964282749178,0.0492224791221697,1.0,0.6086485285939545,0.357246410181614,0.1939074966939805,0.9500536826009888,0.0055595223406923,0.3956035297568698,0.024378154127979,0.0535126528546587,0.8566168769516623,0.021916218546247,0.0446203254484538,0.1916633754725686,0.052802866213657,0.012091962873991,0.2040017901432376,0.4879098149753983,0.085973715542809,CCN(CC)CCOC(=O)c1ccc(NC(=O)C(C)(C)Oc2ccccc2Cl)cc1,2,2.034375746,4000.0000040157547
1729,0.5737752330665435,0.93934173407166,0.0199370533858548,0.2537879502220032,0.5133801262040334,0.0235816948864559,0.0080702726923163,0.0286818091564964,0.3491190187109096,0.3749183870328687,0.1971847586841336,1.0,0.4956374152385898,0.3601876445692344,0.1222709053388076,0.9644871467779152,0.0112420605614499,0.5290573110348205,0.018088755589878,0.1046419747512018,0.8556830937024414,0.0683404421613499,0.0262219896526367,0.0385260323674822,,0.024776892701235,0.0348073389801868,0.4880087082474231,0.096635647477024,CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)NC2=O,2,2.122295103,2750.9999989863372
1730,0.442603452863797,0.9377051965300436,0.0208238484530572,0.2426434730565339,0.5297613271642555,0.0471633897729119,0.0101891150381532,0.0244719548651831,0.3488291573588318,0.3937313610344512,0.1434997288016574,1.0,0.4861511203933007,0.358181638079016,0.1514307683149456,0.954607501092036,0.0,0.4123868135038807,0.0188933388408972,0.0798683376910345,0.8568670693220226,0.0765100560039461,0.0249047802455736,0.359481723883956,0.1415309515882005,0.080255980609536,0.0348578700035869,0.4878635211786586,0.0,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1,2,2.045376633,3500.000003849296
1731,0.5732457691069717,0.7353239364942485,0.0183099427938003,0.2730332802052992,0.3566592993364288,0.0126340903972739,0.0109483327338206,0.0113322940782298,0.35288485871014,0.3070542821132908,0.0282301094585504,1.0,0.5423743605900272,0.357243086838189,0.162199405706802,0.9500230392506708,0.0060587090966886,0.6104610690302641,0.0166124889998383,0.0264315859727644,0.711307297267206,0.0051802694592421,0.0114112463458498,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353390876785,0.4883122215209734,0.0960843627399457,C[C@H](N)[C@H](O)c1ccccc1,2,1.993,1536.6594860028492
1732,0.5761111426003505,0.9349716770712212,0.0091292385043251,0.2659811841766979,0.3654144467874625,0.0114955351320421,0.0068152456392975,0.0256242585493123,0.3524241177142473,0.3491617097630646,0.0671547947604707,1.0,0.4705552488144207,0.3611718783409232,0.0868531686188245,0.9692528576853786,0.0,0.2197328130850785,0.0082828972180815,0.0,0.9951905718864756,0.0,0.0125566140595185,,,0.0,0.0347619034604081,0.487701255527868,0.1095921980424349,CCCCCCCC[N+](C)(C)[O-],3,1.442849064,6250.999997281273
1733,0.6024050459137167,0.7460360340060167,0.0348740077990459,0.3351939743785702,0.4558292544329755,0.0248148841216949,0.0110920112422095,0.0102015890562109,0.3473374885173633,0.4519414611729984,0.0103079165089854,1.0,0.6694421739887615,0.3571958989522208,0.2566013770934198,0.949797009797444,0.0048868076169572,0.5251439744954971,0.0316409547242326,0.0265388823119662,0.9952012904243452,0.025602933929826,0.0375866605191659,0.1429586125963671,0.0498921091462216,0.0112819549522427,0.0349594193063469,0.4852872973848275,0.2013539877626646,Cc1ccc(O)c(N=Nc2ccccc2[N+](=O)[O-])c1,2,1.970863105,2750.999998872129
1734,0.5771404301667611,0.9354342695307308,0.0188364773649517,0.2176694599337272,0.3353426763023782,0.0,0.2092171538799602,0.0098220115260808,0.3251405894056229,0.3281102264338144,0.0254211194294323,1.0,0.7058237977752084,0.3608961877310714,0.3077699619017381,0.9671808655564728,0.0042921966811257,0.5004922692186635,0.017090210305131,0.0514073823316529,0.7232867822076824,0.0,0.0226892464604919,,,0.0,0.5909052763481417,0.5348319087633937,0.2129546386195822,N#CCCC(Br)(C#N)CBr,2,2.616904,642.5000002216797
1735,0.5818334030515502,0.7696706341206485,0.0341574457134939,0.2849817278117281,0.4737094413337332,0.0243615874488421,0.011560102013727,0.0100163783928855,0.3468509650771322,0.4665415697555509,0.0875879453628142,1.0,0.6037230316772748,0.3567432698051821,0.1681278783661309,0.94765584003394,0.0097736152339144,0.5245546311359608,0.030990822722293,0.048677497658882,0.9953575518759148,0.0115117099094269,0.0362668867996086,0.0535255852675261,0.1900634588049392,0.0039269801364354,0.0349775651579505,0.4852275402289654,0.120754802987424,CC(C)c1cc(C(C)C)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-],2,2.029374925,2751.000001213942
1736,0.5740475688198432,0.7516210257701551,0.0129456244185355,0.2854717859784232,0.5099865158381891,0.0243535917590549,0.0116478648481763,0.019027871885034,0.3526820610231023,0.3484604622692042,0.0184810815636996,1.0,0.5230024080738916,0.3568915580634725,0.2269162623327591,0.9483005636271415,0.0,0.3750938109891133,0.0117454787090749,0.0535126528546587,0.8535882899576244,0.0411953956780074,0.0198281740053058,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0347607584812903,0.4881987143553662,0.0575708493094821,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(O)cc1,2,2.520372161,999.9999997749878
1737,0.4422717504276239,0.936117556703506,0.0104119242265286,0.2533780788578435,0.3998454942096011,0.0235816948864559,0.0085250087197432,0.0122672651412479,0.347279578952967,0.3916415368212727,0.0878624935490841,1.0,0.4653488765389402,0.3595992979808875,0.1188102230335739,0.9615481415362732,0.0,0.4115721410137106,0.0094466694204486,0.0302896683678868,0.8565463808940118,0.0088432731222457,0.0122017157422359,0.0812565659805728,0.0140064392381388,0.0181379443109865,0.0348393076849635,0.4879543313696666,0.0,CC(=O)OC1CCC(C(C)(C)C)CC1,3,1.422274591,7500.000002482681
1738,0.5739237318942843,0.9367928079348896,0.0122448979591836,0.0276655839284236,0.4964470896955415,0.0328512176329117,0.6409614155861112,0.0470097581223784,0.3524254231748888,0.5940732019384584,0.1438756045530237,1.0,0.5175512102496412,0.3607889685277382,0.1170950655424424,0.4911702793459401,0.0088995459847056,0.500348754267379,0.0111097142651891,0.1131420970215423,0.8539536957617495,0.0051802694592421,0.0353594022941629,0.0542486473494212,,0.0222143542724669,0.1399250829007782,0.4882797919915446,0.056390319117079,CCCCO[Si](OCCCC)(OCCCC)N(C)C1CCCCC1,2,2.005623937,3550.0000008140905
1739,0.5761380248829251,0.9376398273513024,0.0226686989053623,0.0148196749226613,0.4374608056265915,0.0221207302102679,0.1437415089062034,0.0236421779294116,0.3490017745621434,0.5038888933047423,0.0087630526522408,0.9134819943012144,0.8248466806554736,0.3586169828167526,0.262279701903779,0.8230091469642186,0.0111394562161804,0.4284709467690882,0.0447046568847541,0.0582133224839838,0.8580678240375242,0.0447830342499806,0.0524618032341333,0.063863456807812,0.0274166778706938,0.0153127749505577,0.1749161433230037,0.4877714539422472,0.1573989999387632,COP(C)(=S)SCn1c(=O)oc2cccnc21,2,2.22,1749.266631949024
1740,0.5815748015589757,0.9367953861558604,0.041105326708763,0.2560517277419528,0.3374295347707808,0.0500830649162428,0.0062035129260011,0.0461614244572042,0.3473206993971074,0.4338220753901439,0.0082645062625279,1.0,0.6680322214198202,0.3615859144362691,0.1463494909788162,0.971254267459716,0.0300583525812799,0.5135011524642676,0.0372945888184479,0.0215382898916648,0.9952007904631583,0.0,0.034833609408718,,,0.0,0.0349610975220707,0.4852855614104552,0.1240236731744696,O=[N+]([O-])C(CO)(CO)CO,2,1.900562596,1900.000001075401
1741,0.9965230848948587,0.9364984176226292,0.0113541439854312,0.265742834009383,0.4380044028632809,0.032587057488373,0.0111411640415417,0.0101390340728975,0.3524263318213008,0.500811883945403,0.0478450202736453,1.0,0.6407236650330715,0.3570535152259821,0.210428863401857,0.949256892050152,0.0119117249191058,0.5675123273019617,0.0103015391246565,0.0,0.996616603415412,0.0420337089854212,0.0305376882864994,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608763077555898,0.4131886022176164,0.1513419339842225,CC(C)(C)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.840184985,34.99999997740579
1742,0.441392047649507,0.7124808947623705,0.0067578534808685,0.3148250583714553,0.3568115699228228,0.0118621935246749,0.0111436274662662,0.0064171610508044,0.3418385088379281,0.350113191769641,0.0292568759261472,1.0,0.4710602384416982,0.3570749548324397,0.1856911349071873,0.9491879979274632,0.0,0.5401620483764176,0.0061313553995079,0.024338748829441,0.8546118138958889,0.0103605389184842,0.0057536655274813,0.1031730846486206,0.0048356959214902,0.0060459814369954,0.0348049539975813,0.4880212535889153,0.0,CCCc1ccc(C=O)cc1,2,1.966742873,1600.0000001866913
1743,0.995656243295138,0.7378284731704229,0.0133098438211365,0.2892616803234459,0.4374773793456369,0.0225818538579053,0.0109540271512816,0.0258725069857828,0.352666513898078,0.3505467948055578,0.0287893285198262,1.0,0.6118150833910098,0.3572382939920107,0.1810395841406647,0.949999155390018,0.0,0.5068197324299564,0.0120759325443149,0.0861669425935053,0.9951922840298838,0.0167359490870049,0.0259489405333093,0.1467030988067655,0.0456588129002588,0.0146495638513971,0.0608287724372042,0.4132596230698747,0.1494565760053945,CCOC(C1=NCCCN1)c1cccc(F)c1,2,2.373445342,1000.0000006861219
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1748,0.5959016842045892,0.9378645645610664,0.0247748371899681,0.0199833359428553,0.4450239682004676,0.0341039619379535,0.1429330244300143,0.0300444899115325,0.3490263726708785,0.487022434065517,0.0205244918101572,0.8887583173313088,0.7439461470048393,0.3591683098362189,0.1885466080074381,0.8266033259490654,0.0064435405345243,0.3863465271570193,0.037528061636824,0.0577887124866002,0.8557651278343821,0.0166750357136659,0.0521878329187761,0.035487291270992,0.0345428495674741,0.0031415841091483,0.1748346230875187,0.4879953373185636,0.1425772434599451,CCOP(=S)(CC)Oc1cnn(C)c(=O)c1OC,0,5.086,2.397862953529728
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1750,0.4422708778541977,0.9349764145947032,0.0104119242265286,0.2616391214229218,0.3809732721004486,0.0235816948864559,0.0081797115705142,0.0127756549743119,0.3472630784612182,0.3914486803008748,0.0701231771308342,1.0,0.4605344185908996,0.3598958677631957,0.105958613495402,0.9630029570492477,0.0,0.4099276771688369,0.0094466694204486,0.0302896683678868,0.8565172844486667,0.0,0.0120424560883126,0.0391450452989252,0.0036267719411177,0.0,0.0348392902864903,0.4879543338638956,0.0,CC(=O)OCCC(C)CC(C)(C)C,2,1.641812269,4249.99999908325
1751,0.5734057509838226,0.937530600736644,0.0206021496862566,0.2288418262244743,0.4476822604426604,0.0,0.2092162281613325,6.257541731269304e-05,0.3540619816672727,0.3322521047955019,0.065853480106604,1.0,0.5709848165826688,0.3571589704784885,0.1969235235879203,0.9490486383126528,0.0,0.6106907303558831,0.0186921930281424,0.0633655752709805,0.6030273568500486,0.0215802620441694,0.0233411855947199,0.1414911521466496,0.0668855020008918,0.0267488403502136,0.590905276291074,0.5357255085450298,0.1220199048193032,CC(N)(c1cc(Br)cc(Br)c1N)C1CCCCC1,3,1.797193651,6000.000005249467
1752,0.4422131418206527,0.9379058099538136,0.0140659949721886,0.0244089862996518,0.3680779958800465,0.0336788742236962,0.1391438094838997,0.024086242856515,0.3513465483826802,0.458349150342896,0.0056875572180734,0.8575534693301334,0.8753986084830679,0.3640873241090353,0.2741244245575047,0.8419625205949087,0.0105116436453246,0.5383111221402674,0.0253731075232125,0.0622072743309023,0.8545907958855317,0.0,0.048470558996406,,,0.0,0.2040281914512965,0.4881205152646608,0.0,COP(=O)(OC)SCC(Cl)(Cl)Cl,1,3.2608740110000003,150.00000003842376
1753,0.4425062197319267,0.937858371934294,0.0296799224054316,0.0244093500339141,0.4337613094128855,0.0563268755076589,0.1391438171170611,0.0216241393385331,0.3490385446084484,0.4623659264306244,0.0085801761209257,0.8555927205474316,0.7152223967394514,0.3584946020464028,0.2171657009815591,0.8419621599249766,0.0067472271147498,0.3704492604036425,0.039539519764372,0.0887461566428685,0.8559117430804393,0.0144410045370474,0.0509423129746202,0.069963937238779,0.0239506741958061,0.0037023923787444,0.1745771094299529,0.4879671039480197,0.0,COc1coc(CSP(=O)(OC)OC)cc1=O,0,4.085799188999999,22.999999991219862
1754,0.6027168278567923,0.9409890231927932,0.049106276846335,0.032214425339272,0.544247281853789,0.0447245990415352,0.1359167685429286,0.0183364193511609,0.3457794793087049,0.4505242201559177,0.0073150520623366,1.0,0.6878163813041324,0.3559517728081826,0.286787924742423,0.8461926168995247,0.0100431069485116,0.531548893667041,0.0475638009374831,0.0235634225427433,0.8550288633389173,0.0438582976042166,0.0572100733002998,0.3057331314515296,0.0836091167351777,0.0226724303887331,0.1745516978597817,0.4879439820554178,0.166067301668797,O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)cc2)cc1,3,1.747430487,7736.000002592679
1755,0.4428123750174753,0.93786059627019,0.0177200657178487,0.0307393149572862,0.460371932340733,0.0448711045117825,0.2093636033944116,0.0509024476648377,0.3515799572947087,0.5248285996468504,0.0214600843989568,0.8365691395496575,0.7669228459192106,0.3627271491623662,0.2856915061286042,0.8698217285038784,0.007764696462892,0.552289843101694,0.0196009410750525,0.1333066842301719,0.8550282535712569,0.0,0.0675177327735803,0.0710341598587947,0.0072535438822354,0.0,0.5909402108801067,0.4881069838036649,0.0,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,2,2.861343332,960.0000000589226
1756,0.4411794705107419,0.9368908630337958,0.0306340188839842,0.2539775054806705,0.4745624242195082,0.0721461862416719,0.0077379842190933,0.0631765764106082,0.3524254514923693,0.3395895791045049,0.0595206033895602,1.0,0.5280734617389039,0.3604442988957539,0.1284166057882793,0.9655943342859776,0.023236462874762,0.510066864692196,0.0277940410552971,0.0473785358406224,0.8543043139741034,0.0242894882532426,0.0384498750907444,0.0487920064683835,0.0024178479607451,0.0104719470304945,0.0348131889226843,0.4881014441364013,0.0,CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2,2,1.988570371,3125.000003238767
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1759,0.5740547424180418,0.7579992235328994,0.0080405392030721,0.2831110276034768,0.4547016144395274,0.0118621935246749,0.0660693167129443,0.0232025135009708,0.3491166736143884,0.3805305862859558,0.0777371231242726,1.0,0.5848660262577565,0.3572600852897873,0.1870408018493533,0.949795208986351,0.0,0.5023762895547367,0.0072951276018749,0.0528631719455289,0.8556560591665882,0.0154168328399009,0.0248493623450682,0.1277194049718926,0.0984224113188183,0.0052359735152472,0.2040105773571497,0.4880207926554417,0.0712276598074507,CCC(C)N(C(=O)c1c(Cl)cccc1Cl)C(C)CC,2,2.318991123,1449.999999598466
1760,0.5740462549055791,0.7293444247976314,0.0173004216235475,0.2980692787714636,0.4002274828068927,0.0252681807945478,0.0660272626005316,0.0369763886866273,0.3524258177424205,0.3197134684028523,9.134120781371808e-05,1.0,0.6413577559271921,0.3574483835227751,0.1881078005057088,0.9509293074621988,0.0,0.4793885722807203,0.0156965571739013,0.10411717298377,0.712864278898671,0.0115556796277628,0.0245516635917103,0.090748093934562,0.0072535438822354,0.0060459814369954,0.20400178386693,0.488260854919894,0.0977421262727929,OCCN(CCO)c1cccc(Cl)c1,3,1.622002646,5149.9999977947655
1761,0.5740524450680164,0.7272464879957893,0.0080405392030721,0.3092447310175377,0.3398277492306729,0.0118621935246749,0.0060262138957257,0.0242192931670989,0.34915592024713,0.3315648986824584,0.0482058353433089,1.0,0.5220664562467917,0.3618990189948577,0.1215944360663544,0.9728411759548808,0.0,0.4968656844270293,0.0072951276018749,0.085352973795941,0.8556504868270706,0.0125062767852494,0.0130327289955292,0.0361956852362891,,0.0191920985605302,0.0348051200925794,0.4880208634628054,0.1354257977529119,CCCCN1CCCC1=O,2,2.089179915,1149.9999989063597
1762,0.5960811684290708,0.7740749509311414,0.0210732595657079,0.3069119651826221,0.5467995406796543,0.0235816948864559,0.0112696992963248,0.0155623859307838,0.348874046162149,0.4451263495706855,0.038731355634728,1.0,0.5595090379038343,0.3572673711054108,0.2347162256744766,0.9501184350022976,0.0059250464290919,0.4612113264152904,0.0191196278802463,0.0,0.856685665287042,0.0582688567300929,0.0341141405546169,0.3772096010177699,0.1107908307136097,0.0346757872345031,0.0348441442416308,0.4879123624482958,0.092926664054023,CCCCc1c(OC(=O)c2ccccc2)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.273384683,2198.000002317315
1763,0.4430763191365257,0.7391512518642857,0.0428987113759179,0.2597473468386028,0.6795595405822339,0.0950986764184228,0.0097994297620717,0.0613667613291945,0.3488705321519884,0.412317851548256,0.464696944080765,1.0,0.4537117584331497,0.3591371986816025,0.1198237955393284,0.9592939945554384,0.0301598828158465,0.4136072777223617,0.0389217147680537,0.0842686046560849,0.8572321728167496,0.0263812420499007,0.0505402254087596,0.0,0.1015539661638236,0.0168543443636483,0.0348857530201355,0.4878631474742005,0.0,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC,3,1.381262968,39799.9999676048
1764,0.1236261243456231,0.5121850546890868,0.0,0.2988181918715247,0.3794758796189357,0.0,0.0071992640842751,6.257541731269304e-05,0.3524254231376642,0.1891284453833781,0.1247437686045468,1.0,0.3511704589104261,0.3609593237956415,0.0832121790540868,0.9682060242442188,0.0,0.7273704996007782,0.0,0.0,0.3126735517443155,0.0,0.0,,,0.0,0.0017805726167973,0.7917574219819092,0.0,CCCCCCCCCCCCC,3,1.265639762,10000.999992460234
1765,0.5911986989205158,0.7270460778999815,0.0312120192402858,0.3783117785775676,0.3346336520253554,0.0237243870493498,0.004044268421552,0.0243186393867939,0.3417918369292173,0.4169067883933007,0.0103079165089854,1.0,0.7409841991595083,0.3635188793349166,0.1852416975203447,0.9802736244282628,0.0118497788694004,0.5532930883379331,0.0283184569242649,0.0611215213057018,0.8586299080244995,0.0,0.0361773609214722,,0.0072535438822354,0.0,0.0349024519663087,0.4858756714603282,0.3614659028151549,CC(=O)NC(=O)N(C)N=O,1,2.860691289,199.9999998597463
1766,0.5740817707051213,0.9383666057991256,0.0190502583186523,0.0237775823120776,0.4235624393316914,0.0,0.6411191981122888,0.0340163821186923,0.3538196586777875,0.3164916830066573,0.0773768100964919,1.0,0.581061700118108,0.3673770449575317,0.1732907193211582,0.4904130598930142,0.033339161247251,0.5966333603020104,0.0172841723388588,0.0,0.5704139865524471,0.0,0.0550177570727014,,,0.0,0.1399624496110767,0.5358078861649745,0.3049727275676303,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N[Si](C)(C)N1,1,3.466398982,99.9999999396885
1767,0.5763826460252999,0.7665137386172254,0.0206575743779568,0.2837004875128408,0.4575487369428418,0.0348811838232726,0.0084767291655846,0.0168840778525675,0.3489017551022402,0.5149227942826811,0.0770866991866365,1.0,0.5901803490195661,0.3593870627398299,0.1628114036828321,0.9604702070439164,0.0059250464290919,0.4161110299889555,0.0187424794813311,0.0280895348853616,0.8566216819609597,0.0282886979555156,0.0327967808311043,0.0989882328365443,0.0827443628877408,0.0134469590584442,0.0348440498388101,0.4879125659323317,0.1440435699200022,CC(C)OC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2,2,2.342804221,1204.9999986423634
1768,0.5735187862965947,0.9378704298594348,0.0224826302975118,0.0208921958699809,0.4803609874381908,0.0459661554626285,0.142908504433749,0.0250536697917293,0.3490735821358613,0.4340981415893929,0.0690964106632374,0.8754653708027997,0.6560341823974878,0.357254460999067,0.1764016252152515,0.8270248028973396,0.0125181955231511,0.4156206512547392,0.0354483576085199,0.0264315859727644,0.8565903115562717,0.0094099417609976,0.0454601372760324,0.0932571587304576,0.0495711496786726,0.0060459814369954,0.1748346432658299,0.487928062321308,0.0554635868480919,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,0,4.148272094,24.550000007767082
1769,0.5736017590935216,0.9366439844325882,0.0151744888061917,0.2602368206865038,0.4935678000113213,0.0235816948864559,0.0077419170794131,0.0234656984947304,0.3490842644481707,0.3900764825752275,0.1902212366283312,1.0,0.464955099460845,0.3604617804219751,0.1080992111706058,0.9659357786416052,0.0,0.4121766205499292,0.0137677125051633,0.1327315096365635,0.856547663624535,0.0211172340269259,0.0190773264777384,0.0674332324636561,0.0072535438822354,0.0078539602728708,0.0348393436564647,0.4879541265660126,0.0510735137799432,CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,2,2.09143105,2751.000002898415
1770,0.4394260155655416,0.939506494180277,0.008008867950672,0.2396238818782032,0.3636673669253125,0.0126340903972739,0.0093454404641111,0.0108867060429725,0.3538310937816438,0.2662698854296216,0.0674293429467406,1.0,0.4381044047802315,0.3588188870936669,0.1178610781917557,0.9577111860571508,0.0,0.6530987458720598,0.0072663924857671,0.0,0.7121625601562837,0.1238058237114408,0.0057549855332265,0.0511884289605477,0.0072535438822354,0.1589967706316316,0.0347353684401263,0.4883122711583134,0.0,CC1(C)C2CC[C@](C)(O)C1C2,2,1.876,2052.265853363745
1771,0.5761594382825386,0.9368260646817672,0.0232189869158138,0.2665955099801449,0.5100805526681199,0.0460870040075247,0.066069434724592,0.0364328100191292,0.3526349832446007,0.4040897062355059,0.0272950146459084,1.0,0.7049718257364244,0.356760643933096,0.2569277275199929,0.947451987840688,0.0057442031551818,0.3790689647632723,0.0210664319965517,0.1308592310190815,0.8558302990768274,0.0780986549907057,0.0526362819381262,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105824836159,0.4879857175428717,0.104829699473641,COC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.583460632,1000.0000009480361
1772,0.44376366055207,0.9378670261846336,0.0296799224054316,0.0307397823813871,0.4978031572126411,0.0557996044339642,0.1357305841450756,0.0253081867370363,0.3489887971442069,0.5706598735121947,0.0103079165089854,0.8216001126103954,0.7439929793984977,0.3565310735315017,0.2746446720917697,0.8698211628771547,0.0133485723954359,0.4081683130470696,0.0304520392952712,0.1015494783141939,0.8581004396477114,0.0295157405124193,0.0633264891303395,0.1228580110560752,0.1035216651109652,0.0080127677993056,0.204019378135021,0.4877339379928181,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,2,2.664425715,899.9999989863002
1773,0.5742296439749788,0.9356485084595296,0.0049367564678635,0.2578308585456343,0.4740586861171751,0.011719501361781,0.0109863405100942,0.0382214061728041,0.3530531266835939,0.2895684478993328,0.0841520155861297,1.0,0.4656120831244008,0.3572409738929591,0.1350033999951156,0.9500183057660516,0.0,0.4943707671278208,0.0044790862233077,0.0569930385682876,0.8535961076374925,0.0118390139471387,0.0133966625298884,0.0690766102400288,,0.0069812980203296,0.0347526216697512,0.488240319012106,0.0592131574518778,CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,1,2.844592718,413.9999997237227
1774,0.5736907774984703,0.752802030153868,0.004762564579663,0.1140050029379481,0.4601676106190576,0.0,0.1358736006520725,0.0138029579361154,0.352708229359031,0.3162861063821968,0.0285147803335563,1.0,0.5047801799594007,0.356701757594995,0.2118206697691126,0.84503197622107,0.0,0.5814684004258409,0.0144645390707781,0.0213363342394311,0.6012374701387195,0.0293228503310824,0.0129868015602618,0.2680477934566533,0.0847490548143754,0.0328610791189707,0.1745125505417771,0.5356694656067577,0.0612775935142264,CNCC/C=C1\c2ccccc2CCc2sccc21,2,2.7310000000000003,500.5166716596193
1775,0.4395933453806615,0.9365404089771086,0.016017735901344,0.1188472542957749,0.5045654692249665,0.0252681807945478,0.1356458474832075,0.0103867997195363,0.3524263304037322,0.3645898244496398,0.0918187917706883,1.0,0.593614993495573,0.3571182655341592,0.2164723390745297,0.8492504973202929,0.0,0.6104906944564875,0.023620265440635,0.0926230990065251,0.7124212491845447,0.0313270503656805,0.0304623236417069,0.1465506508369522,0.1402143802641753,0.0090689721554932,0.2040105863397431,0.4882607461041744,0.0,CC(C)(C)c1cc(Cl)cc(Sc2cc(Cl)cc(C(C)(C)C)c2O)c1O,3,1.81605974,6099.999998415052
1776,0.4407147022868152,0.725623681353826,0.00730814149132,0.2615132302511677,0.34059656012329,0.023439002723562,0.0660763107852442,0.0306499009944157,0.3525902420787237,0.3455298255281036,0.0365306892447186,1.0,0.6568006090729647,0.3624542746400017,0.1942849234066195,0.9753225662225434,0.0,0.5189000954238788,0.0066306280418814,0.0257235867297421,0.8540537713514783,0.0161929921688284,0.0246512382174015,0.0406282829902864,0.0239506741958061,0.0134868321177143,0.2040105877557385,0.4882026640547489,0.0,CC1COC(C(Cl)CCl)O1,2,2.4748974,619.9999999041744
1777,0.591143045825625,0.705162919525203,0.0129337476988855,0.3091433463332421,0.351335674097782,0.0,0.0060555199478753,0.0183580028414777,0.3418342391120745,0.2364173173601828,0.0584224106444807,1.0,0.5351123041827937,0.3618807736704905,0.1015882349721242,0.972785402848086,0.0,0.5629687110913442,0.0117347030405344,0.0572634389105794,0.858599997241729,0.0,0.0190680399624357,,,0.0,0.0349000412368491,0.4858770101306031,0.2282155513619243,CCCCN(CCCC)N=O,2,2.120148751,1199.9999990064193
1778,0.9956556758357198,0.7272267939974161,0.0080405392030721,0.3090148360957692,0.3827083156910648,0.0227245460207992,0.0060674421540592,0.0309665373308123,0.3490282873723086,0.4000947493824793,0.0584224106444807,1.0,0.5527255432719982,0.3618788311934447,0.111829498252627,0.97278146600171,0.0066251028383063,0.501257305159583,0.0072951276018749,0.0572634389105794,0.9949609432630216,0.0,0.0186337965893398,0.0364448412033468,,0.0,0.0608287479353052,0.4132596766993613,0.104188335791833,CCCCN(CCCC)C(=O)CF,0,3.708889236,37.0000000227819
1779,0.5761100001535635,0.7614000896396187,0.0748470872345058,0.1172478948903008,0.5660694006790269,0.11736667888458,0.1356452702571422,0.0785406929233637,0.3468281813242289,0.4654954066515749,0.0466508487978282,1.0,0.7295229288035148,0.3587564580271594,0.2321465919740219,0.8493885478629671,0.0471993809629329,0.3749379121179186,0.0769957436109264,0.110127652337362,0.8576681512192259,0.0941434833336003,0.0949519466069695,0.1474745081800035,0.2299329013825871,0.0813188178519289,0.1745017053181132,0.4876874698948522,0.1426101090579454,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,3,1.707979582,10000.000008533309
1780,0.576966134267239,0.9412077375273438,0.022933945644213,0.0312135683096488,0.4002023132901929,0.0208265225705754,0.1359642658574342,0.0085720004606992,0.3252405714935401,0.4077601999740888,0.0175316273635084,1.0,0.682678713634645,0.3572277462592041,0.2639813632551928,0.84502588368902,0.0097643157379881,0.5122858802473934,0.0238178193638763,0.0502400262087274,0.855019710932287,0.0109890109890109,0.0245322567942907,0.0806388327601445,0.0048356959214902,0.0060459814369954,0.1745494760764359,0.487990963403817,0.0761489373031792,Cc1ccc(S(=O)(=O)C=CC#N)cc1,2,2.158140429,1440.0000002879322
1781,0.5756939493280726,0.7363109436573929,0.0208119717334072,0.3581781542382067,0.3722492970470132,0.0247454898138484,0.0106770270771252,0.0185476592134365,0.3490226700189843,0.4124789519935977,9.134120781371808e-05,1.0,0.6533954572962782,0.3574515515412683,0.1988123696685885,0.9510931418251196,0.0059863973747327,0.5791075542340061,0.0188825631723568,0.0308318529378149,0.855656050693426,0.0051802694592421,0.0246535479362983,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348083939603199,0.4876888953522483,0.2053194207159572,CNC(=O)N(O)c1ccccc1,2,1.6890998380000002,3399.99999679469
1782,0.4428115182061296,0.9378584166947146,0.0177200657178487,0.0307414538156584,0.3688458970763796,0.0448711045117825,0.1357304437740688,0.0134201716986649,0.3516001199272898,0.5698031375159888,0.0205244918101572,0.8441586080327521,0.7064586561646279,0.3607341872151799,0.1781805351615208,0.8698221797674487,0.007764696462892,0.465938922836267,0.0196009410750525,0.024215163854356,0.8550520725778952,0.0,0.038267195315072,,,0.0,0.2040017845146376,0.4881071365514882,0.0,CCOP(=O)(O/C=C/Cl)OCC,0,4.4860000000000015,7.008084996670042
1783,0.9965234222993488,0.9361524565512864,0.0284328668421781,0.275846837069477,0.4485630860641721,0.0447678512127941,0.066069025160075,0.015115935560684,0.3472702021048102,0.5024734606636605,0.009205005846731,1.0,0.9143668811212624,0.3573364097895443,0.3915148027621238,0.9504317159838634,0.0274291436803751,0.5255961046719276,0.025796950485803,0.0,0.9966660820696136,0.0486501133071431,0.0603907497596971,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040105778892474,0.4131883924506045,0.2127061113049748,O=[N+]([O-])c1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl,0,3.920852049,35.99999996571347
1784,0.996090324217491,0.9361420683082315,0.0266949068667234,0.2600172273769211,0.4539416628827313,0.0571685934033796,0.0660249292124898,0.0247582975770975,0.3488532953625269,0.4879348105105272,0.0182490982716835,1.0,0.8098170114071512,0.3571943343497312,0.2444479389898665,0.949800803516199,0.0172532525983734,0.4620039097483435,0.0242201109893859,0.055712786337184,0.9959065288711084,0.0144410045370474,0.047674752866115,0.0910031346348792,0.0491289163391381,0.0052359735152472,0.2040017865842093,0.413223926503484,0.1267501949270603,CNC(=O)Oc1ccc(NC(=O)C(F)(F)Cl)c(C)c1,0,3.780634985,48.50000000612583
1785,0.5753081818952113,0.7457162192513708,0.030919060155585,0.3420456623563026,0.3572963385119124,0.0235816948864559,0.0066183998954684,0.0233605034629609,0.349046478289825,0.4532951156686485,9.134120781371808e-05,1.0,0.7175033863065343,0.3609554739085288,0.221986764822605,0.9688428702996664,0.0059250464290919,0.4116496098893677,0.0280526571002675,0.0542193706370654,0.8565215228650934,0.0115556796277628,0.0310520308228409,0.0281700780688232,0.0345428495674741,0.0036275888621972,0.0348406184767875,0.4879502703246822,0.3272977533499137,COC(=O)c1nccnc1N,2,1.745600888,2751.0000018371866
1786,0.4394241171268358,0.7369877853396776,0.008008867950672,0.2891729326280778,0.4025979723994648,0.0126340903972739,0.0113634781358937,0.0052246875684245,0.3548511656156225,0.3192753446158264,0.0090982735100735,1.0,0.4659131556591614,0.3570377966655856,0.2298748374413108,0.9490119591016722,0.0060587090966886,0.606114664880692,0.0072663924857671,0.0,0.711311027342322,0.0103605389184842,0.0059328054309082,0.1519428484264471,0.0345428495674741,0.0139625960406593,0.0347353444147927,0.4883122475390784,0.0,OC(c1ccccc1)c1ccccc1,3,1.3903179469999998,7500.000001657254
1787,0.4422700365429979,0.7078281605505412,0.0104119242265286,0.3015737401126808,0.4178584523217163,0.0235816948864559,0.0069444211146986,0.0127756549743119,0.3491196971450961,0.3896299346321999,0.1152692888959659,1.0,0.4455320945244301,0.3611647584269257,0.103669916082806,0.9691694587271552,0.0,0.4102498994977889,0.0094466694204486,0.0280895348853616,0.8565177551095413,0.0,0.0124307144329137,0.0429300878425595,,0.0,0.0348392869999063,0.4879543089476258,0.0,CCCCCCCC(=O)OCCCCCC,3,1.483589199,7499.999993737061
1788,0.5760725749463049,0.7292464902188733,0.0237217680476652,0.1177176439338924,0.3999531986686711,0.0355504021401366,0.1356452427337147,0.030110722616996,0.3490162652387869,0.4818623806118634,0.0470271913277889,1.0,0.7034897919970383,0.3623142554500357,0.1731002885716553,0.8493746975526907,0.006048062309157,0.5165728361635903,0.0306100824338643,0.0308318529378149,0.8568564805443676,0.0264043244041203,0.038497709650296,0.0190478359784586,0.0349164124699611,0.0390749430203633,0.1745016964771568,0.4876695419634519,0.172150526021232,CCC1OC(C)C(=NOC(=O)NC)S1,0,4.435919979,7.999999997399783
1789,0.5761064097736897,0.9352070732187964,0.0178705041667491,0.1174086105541139,0.4780557338296383,0.0238309007783555,0.1356753602374468,0.0465798741086278,0.3490825652038218,0.4922681520040264,0.0371864917779834,1.0,0.6558205962788375,0.357273568583597,0.1853508699985007,0.8490025014415513,0.006048062309157,0.5421184039249821,0.0343887502020437,0.1333137742813153,0.8568475043572904,0.0063445084526332,0.0455511900260452,0.0551998333399701,0.0029014175528941,0.0069812980203296,0.1745115348298185,0.4876757550812461,0.1755141885540844,CSC(C)(C)/C=N/OC(=O)N(C)SN(C)Cc1ccccc1,0,4.56,9.405746106473917
1790,0.5742288300639335,0.7498378564804935,0.0270432906431243,0.2655150830300828,0.5336349232489935,0.0588828911346929,0.0112502256398546,0.0689835969697842,0.3472136977085336,0.3954788635368749,0.0676122194780556,1.0,0.5753112329585814,0.3570032695025735,0.1652271062366387,0.9488101402846691,0.0060587090966886,0.3761291569482374,0.024536197266572,0.1993376670471718,0.8566575372762568,0.0395409613589636,0.0455143415808786,0.2737442832449387,0.1596343858565795,0.0209256758696205,0.0348501906323802,0.4879062751511767,0.0948896907352248,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,2,2.611290847,989.9999997460868
1791,0.57471760167909,0.93614874694024,0.005103030542964,0.2413989336632917,0.3571504891344126,0.0,0.066554219795142,0.0051008047451051,0.3532138801926628,0.3570130973014693,0.0056875572180734,1.0,0.6969282502029283,0.3585548042451459,0.4247612480582359,0.9565582640627396,0.0037644165305748,0.5524496384220368,0.0046299455828738,0.0,0.7166894157205352,0.0109890109890109,0.0292687872124765,0.042623743686067,0.0072535438822354,0.0046831970833925,0.2040351243547183,0.5354241747828318,0.1133233176526268,Clc1cccc(C(Cl)(Cl)Cl)n1,2,2.333246075,1072.0000003032364
1792,0.5747756668878516,0.7630204918510027,0.0570399255725568,0.2519060053361188,0.6238234240616424,0.129342591468273,0.0118542135608534,0.096532527365841,0.3488550957975775,0.546981651627779,0.0656604808865529,1.0,0.5984262092476642,0.356623251674504,0.1976978728470514,0.9470056337928556,0.0359512665773418,0.375146996967532,0.0517519441101991,0.1875131583160574,0.857971580604446,0.0980703701354224,0.0838387398051914,0.475681218450401,0.4352589946498407,0.0526251849196487,0.0349179018048558,0.4877942357439934,0.0575849870225281,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,2,2.522916093,1999.9999999993202
1793,0.4408346786534305,0.7265246640922896,0.0219244244739602,0.2681023122966585,0.5092303260184236,0.0703170081706861,0.0074181209303247,0.0781745937731699,0.6480756810270919,0.3101491221606278,0.1119149080855002,1.0,0.5096957938193044,0.3607882799989209,0.1290042476489432,0.9672816979475664,0.0,0.4943930522509786,0.0198918841256442,0.0,0.8541410082456201,0.0207210778369684,0.0405358350538137,0.1949986468414629,0.0209228410947199,0.036275888621973,0.0348019173372851,0.4881875556529963,0.0,C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1,1,3.325615941,176.00000001878576
1794,0.5756264492050114,0.7419540797570182,0.009829964963677,0.2891703658314156,0.4826717941888738,0.011719501361781,0.0109571086955956,0.0374417487741832,0.3524255220490707,0.3353702994837414,0.0769038226553214,1.0,0.498385657542619,0.3572462255704167,0.1441344474836219,0.9500429511109064,0.0,0.4770693673996198,0.0089186616619672,0.114798662048795,0.8533602664333951,0.0115247779118753,0.0207904266420218,0.1716026098716352,0.0345428495674741,0.0069812980203296,0.0347526080740272,0.4882402522289526,0.1213871714527009,CCCN=C(C(OCC)c1ccccc1)N1CCCCCC1,1,3.138248139,219.9999998674332
1795,0.4401993608701686,0.7124805973277973,0.0153170094419921,0.2998701655349429,0.4789688739537657,0.0360730931208359,0.0109758712131131,0.031939880131129,0.3524254231372981,0.3357516789224415,0.0861037541776324,1.0,0.4712160061252999,0.35723586592218,0.1319726433314812,0.9499613256508476,0.0,0.3826975610376126,0.0138970205276485,0.0,0.8536672493075949,0.0103605389184842,0.0189657331222186,0.1113230172375219,0.0048356959214902,0.0060459814369954,0.0347685042075215,0.4881890137144907,0.0,CCCCCCCCCc1ccc(OCCOCCO)cc1,2,2.031773977,2867.00000121174
1796,0.5736072504008229,0.7305741783981102,0.0330449929729408,0.1139703405655761,0.4331614005640316,0.0482206709712987,0.1358815796898833,0.034324485688425,0.3472153087550263,0.4220256099576468,0.0180546558295065,1.0,0.7422469074940787,0.3591515564989508,0.2542641351921352,0.845003339731138,0.0234956716947692,0.5476778938032255,0.0492124782241697,0.0,0.8559972239580166,0.0125062767852494,0.0425846763230709,0.071275695099169,0.0507696226110355,0.0128254634190825,0.174517599014233,0.4879010806810444,0.0719033544807635,CC(SC(=O)c1cccs1)C(=O)NCC(=O)O,2,2.038755237,2500.000000696691
1797,0.574180189291648,0.9416017775665028,0.0469684673093291,0.0315025880593128,0.5427873891039364,0.0638646357040188,0.135952435478173,0.0231781889406909,0.346311497191475,0.4759939493325318,0.034971913519203,1.0,0.696131435654676,0.3572271737990515,0.2550708117201958,0.8462391847846721,0.0259784787166488,0.4843449288018221,0.0486341840124997,0.0514198157113353,0.856054745225513,0.0323385608965061,0.063882476172427,0.2297984164057944,0.0527377870334659,0.0181379443109865,0.1745596344953409,0.4878557631796087,0.0807953570793904,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1,2,2.223770165,2751.000000685705
1798,0.5732458143739605,0.7288169150770577,0.0103010748431283,0.2655581623220079,0.4150377210660352,0.0,0.0110327010604108,0.006170181927118,0.3530633027406812,0.2850659172953494,0.065853480106604,1.0,0.4392121073648308,0.3572051097316386,0.1474459778553852,0.9498441649960696,0.0,0.6001523659825779,0.0093460965140712,0.0264315859727644,0.5759520465886723,0.0136396140627531,0.0056786412844874,0.1724019634679384,0.0349164124699611,0.0251192423313161,0.0174249119315228,0.5357765886046734,0.0712599185119247,CC(N)C1CCC(c2ccccc2)CC1,2,2.469350234,689.9999999984941
1799,0.5745832359500069,0.938922572686915,0.0195411627308537,0.2550542979209493,0.5134848003715365,0.0473072791171139,0.0114682928360213,0.0437714691748476,0.3491231988487765,0.3948673192359979,0.0465286449380761,1.0,0.5318466199627667,0.3569764725917007,0.1863359139015225,0.9486996709788224,0.0114845687697843,0.03917624194259,0.0177295666385301,0.0525927716032371,0.995192916393204,0.0242894882532426,0.026144856221399,0.2172172380174737,0.0345428495674741,0.0296705165864011,0.0348413135889705,0.4879404159646583,0.0543775636033571,CC[N+]1(C)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1,2,2.619,849.8508840160506
1800,0.5736127151776713,0.7306857390292832,0.0271343454937746,0.3565543162388908,0.3871718276114666,0.0463723883333125,0.0089334053141741,0.0192555244258924,0.3472722604695052,0.461877423632449,0.0103079165089854,1.0,0.6656165441227379,0.3591312400254641,0.2165693796044419,0.9592462675140015,0.0059250464290919,0.4031036490582268,0.024618810725382,0.0568285506798531,0.8567334803914899,0.0186706768388029,0.030866337610067,0.0508803414741729,0.0349164124699611,0.0074047847574889,0.0348522975196375,0.4878937369040016,0.0947651221762605,COC(=O)c1ccc(NC(C)=O)o1,2,2.183656502,1200.0000003097928
1801,0.4426135415920949,0.9378638270466269,0.0244779191987173,0.0243851523324947,0.4126566197898799,0.0572605691101522,0.1391438554961813,0.0314403350724544,0.3491093516711009,0.4608072858977469,0.0377457108392592,0.8540869626597021,0.6883578896829837,0.3620201142364708,0.1790488663121408,0.8419500031597246,0.0119582399674988,0.4116999036524714,0.0348197769436611,0.0280895348853616,0.8565904074196358,0.0109890109890109,0.0453593327627074,0.037655665811731,0.0145070877644708,0.020943894060989,0.1745771087887692,0.4878985895896698,0.0,CCOP(=O)(OCC)SC1CCOC1=O,1,3.007,250.17891957313358
1802,0.5732573493947475,0.7069577347932752,0.024367069815317,0.3221314088637139,0.2911396765264202,0.0353011962482369,0.0035846694353216,0.0267669249068169,0.347337652507924,0.4629890319831525,9.134120781371808e-05,1.0,0.6464757528202014,0.3640384058718175,0.1293811717083056,0.982985675431264,0.006048062309157,0.4317253200064446,0.0221080799554605,0.0311036371654511,0.8565355353860507,0.0,0.023726952259339,0.0105399478433887,,0.0,0.034841574860362,0.4879379383179358,0.1318650835535605,COCCOC(N)=O,3,1.075941257,10001.000010760068
1803,0.4425844994600847,0.7500139241544674,0.0251786456580692,0.2753903036737104,0.462464333228137,0.0480779788084048,0.01115511013753,0.0239720485417469,0.3472624789492616,0.4379355625575452,0.0584224106444807,1.0,0.5230083675082043,0.3570624889316598,0.1698284444343655,0.949088685904762,0.0118500928581839,0.4149736192392065,0.0228444173057236,0.0,0.8565853771508936,0.0084593446035109,0.0239385415884036,0.1668029443872545,0.0628104440521866,0.0060459814369954,0.0348570887263596,0.4878636074749147,0.0,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,2,2.317483307,1339.9999993054093
1804,0.5735998104904099,0.7411219995753315,0.0360973099229992,0.2855398737392349,0.4978082965197029,0.0613412739153838,0.0112184517148524,0.0351393984798945,0.3543467847661093,0.4553601607678889,0.0377045891671313,1.0,0.5908147201253622,0.3572209828800898,0.2007871656480671,0.94983377436205,0.0060587090966886,0.4198213487637232,0.0327508485838975,0.0550633054280542,0.8541662510378393,0.0426960609654071,0.0377160059131471,0.2422219512252929,0.0921264118887012,0.0178767317879835,0.0347970256744216,0.4881464247174251,0.0519817178211859,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1,2,2.583294459,865.0000001943657
1805,0.5884806095028432,0.7305081401771176,0.0332191848611413,0.2698181376794247,0.443126742994536,0.0231092936466027,0.135864503813081,0.0346750477594307,0.3472624452323811,0.5108019639157048,0.0205244918101572,1.0,0.7394578333541386,0.3591259006002534,0.2077925579411064,0.8453299932985251,0.0048868076169572,0.4417326567831615,0.0416659183563513,0.0572634389105794,0.995201315964433,0.0213732616280705,0.0508620430472247,0.0661369661432305,0.011975337097903,0.0079775468517719,0.1745121584905937,0.4852855637884362,0.2816988655530107,CCN(CC)C(=S)N/N=C/c1ccc([N+](=O)[O-])o1,2,2.556807276,749.9999994894142
1806,0.5958529620597333,0.7651916514175979,0.02182149290366,0.3165499995857183,0.5232029724518716,0.0244962839219488,0.0117341810421093,0.0211459146983685,0.3473600100092213,0.408172812328624,0.0095658209163945,1.0,0.5544995924879078,0.3568607302985196,0.2614641638225254,0.9482063750866871,0.0059250464290919,0.4904941357328113,0.0197984949982938,0.048677497658882,0.8556555564337858,0.0506456496684191,0.0260171665031414,0.3786814867307723,0.128102840976217,0.0329536080266577,0.0348386349295539,0.4879526801141328,0.1022541337152242,O=C(O)Cc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1,0,4.43556139,12.999999990756859
1807,0.574062198968232,0.9378649980173904,0.0221065341752607,0.0157231592823778,0.4741238310282479,0.0461088476255224,0.1437062723165387,0.0362571338491718,0.3489242325067527,0.3989472917297404,0.0295314241124171,0.8832113830214798,0.7440207891652302,0.3570662153158417,0.2396066772781191,0.8235012348931786,0.0056513233957859,0.5283393962406238,0.0441946085738402,0.0311036371654511,0.8558975433529171,0.0549442366136861,0.0518357336623793,0.1093910777634821,0.0557983532057155,0.022339848892235,0.1749161575517948,0.487971617193064,0.0660093439906932,COP(=S)(OC(C)C)SCN1C(=O)c2ccccc2C1=O,0,3.839329696,49.99999996590245
1808,0.5736901651809589,0.4998472771394976,0.0127714325303351,0.3218307676528364,0.2013510263114029,0.0126340903972739,0.0035937003797335,0.0256438682279034,0.3524658694710767,0.2511783211145825,9.134120781371808e-05,1.0,0.5572116835898746,0.3639896379105414,0.0749787823296634,0.9830284335214672,0.0,0.6596480379643379,0.0115874355704818,0.0286317194552897,0.7110137503056524,0.0,0.0116230993107837,,,0.0,0.0347352942159189,0.4883122738641352,0.2272717205897292,CNCCO,2,1.632913735,1748.9999982912532
1809,0.5756841021847643,0.7399635992226143,0.0061758942180169,0.2980375887693526,0.3863653007751711,0.0,0.0660272586090893,0.0256721237898299,0.3528739602349873,0.3267355978964444,0.0103079165089854,1.0,0.5828220061871573,0.3572019747340242,0.1984874028463797,0.9497466720539488,0.0,0.474205226499006,0.0056033476410265,0.0836365065494514,0.7153872697654732,0.0161929921688284,0.0190890987327526,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.2040017833727492,0.5352712974421315,0.1918796490816454,Cc1cc(Cl)ccc1/N=C/N(C)C,1,3.09,159.86831874967123
1810,0.4422713896649648,0.7078321445004139,0.0104119242265286,0.3015988798992035,0.4898979695489008,0.0235816948864559,0.0098434791255352,0.0127756549743119,0.3491235871878982,0.3898099440037839,0.1152692888959659,1.0,0.4428655862089076,0.3585126404286193,0.1328862608143506,0.9562392804851864,0.0,0.409838376128569,0.0094466694204486,0.0280895348853616,0.8565186522241872,0.0,0.0121549821819976,0.0348242140038677,,0.0,0.0348393282571119,0.4879541955218469,0.0,CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC,3,1.521784793,10000.999999755068
1811,0.5736706773807037,0.7033585083911597,0.0150636394227914,0.2883698153226151,0.4279343315061026,0.0,0.0071504069411146,0.0194021746128567,0.3524240717386263,0.2274456850192139,0.124184549543271,1.0,0.4257214781615338,0.3609919635455896,0.0855162407847495,0.9683681013487648,0.0,0.6601679231158345,0.0136671395987859,0.0550633054280542,0.5697759206251721,0.0,0.0121637485659134,0.0250588504318571,,0.0,0.0174631562991299,0.5356669233272933,0.1346823414340293,CCCCCCCCCCCCNCC(C)N,1,2.9374659480000003,280.00000024502367
1812,0.5741525043375229,0.9412301830958792,0.0335161028523921,0.0315729240233161,0.4821268365589055,0.0325460239323564,0.1359127632155743,0.0466680294183839,0.3468337096181706,0.4290433393973604,0.0453958474279752,1.0,0.7022680688414147,0.3574285741358669,0.184343743009907,0.8463987904426854,0.0099489743934044,0.3774692575305117,0.0334189400334045,0.0816021877400204,0.8550573776275449,0.0333500714273318,0.0508511209215314,0.1227490620604477,0.0517037519942984,0.0326336685781019,0.2040017894213079,0.4879704600975127,0.1684243686924502,CCN1CCCC1CNS(=O)(=O)c1cc(Cl)c(N)cc1OC,2,2.365323221,1500.0000008667846
1813,0.4401158864118735,0.9365881520418636,0.00730814149132,0.0262500524144633,0.3731523648714655,0.0219008117552745,0.6409743102600933,0.0230910514654237,0.352465869471077,0.4209518638166668,0.0097520248188984,1.0,0.5752187470863299,0.3574727089356103,0.1976898044411337,0.4905672164443683,0.0084974401027339,0.4695561584905541,0.0066306280418814,0.0622072743309023,0.8535333689738634,0.0044862449501523,0.0197383390745902,0.0392661070671372,,0.0069812980203296,0.1399236587285868,0.4882608856720064,0.0,CO[Si](C)(OC)c1ccccc1,2,2.310409903,891.9999991431285
1814,0.5741102101968474,0.7304310854188729,0.0285793463845285,0.3262827212295275,0.3523513388111225,0.0237243870493498,0.0094230093468929,0.0121308184724342,0.3472596850583215,0.4031190527448156,0.029998971518738,1.0,0.6331648046779079,0.3585990387326104,0.1530846651045459,0.9566088985185194,0.0118497788694004,0.559418164850361,0.0259298503978017,0.0243809785274503,0.8558274982495818,0.0,0.0233919076191138,0.0387262411977756,0.0239506741958061,0.0,0.0348150215602251,0.4879712275680486,0.2053753532675265,C/C=C(/CC)C(=O)NC(N)=O,2,1.796,2498.2697069918204
1815,0.4402916227887754,0.5129937598890505,0.0109622122369801,0.310897008485358,0.4054099697048289,0.035158504085343,0.0060642524191133,0.0401353642613694,0.3524254231373009,0.2920603978236336,0.0584224106444807,1.0,0.4721221221580326,0.3619094534081708,0.0975397970028593,0.9728200655389346,0.0,0.4936364680097778,0.0099459420628221,0.0578070073658518,0.8535648212127462,0.0,0.0197970389884226,,,0.0,0.0347725099158393,0.4881885721918335,0.0,CCCCOCCOCCOCCCC,2,1.748062732,3899.9999971218376
1816,0.4413913931926883,0.5017655201571292,0.0067578534808685,0.3186941413433051,0.2013510263114029,0.0118621935246749,0.0059367050767386,0.0064171610508044,0.3417829198370827,0.3115789204416103,0.0292568759261472,1.0,0.4827784193909291,0.361874305627421,0.1098317937321033,0.9725237452851015,0.0,0.5330619711315867,0.0061313553995079,0.0280895348853616,0.8546090697894742,0.0,0.0055860703502872,,,0.0,0.0348049367619733,0.488021303629517,0.0,CCCC=O,2,1.235763404,4190.000002115299
1817,0.5916762453918316,0.728302870433686,0.0209426156495575,0.3590062369423146,0.3394917832241124,0.0128832962891735,0.0106749154843457,0.0053265096008979,0.3418154452942153,0.3207228828463093,9.134120781371808e-05,1.0,0.7058237977752084,0.3574518831437918,0.2378284734899595,0.9510938469284488,0.0,0.6202869391259591,0.0190010955263016,0.0,0.8586017080340336,0.0051802694592421,0.0244626490664987,0.0392661070671372,,0.0069812980203296,0.0349016409829071,0.4858609763764521,0.2450831229226143,O=NN(O)c1ccccc1,1,2.841422359,198.99999991822753
1818,0.5743432348538449,0.7542677520092235,0.0166313664165957,0.1188469217572663,0.5067922804413898,0.0353011962482369,0.1356458059154477,0.0520765492140202,0.3491305490899668,0.4682984614247552,0.0145387629168595,1.0,0.6259189261762461,0.3574210087090631,0.2120075976985675,0.8492504247470004,0.0,0.4323059333938605,0.0241770083152242,0.0714648214917244,0.8565526416775389,0.0324013516418952,0.0403735993204363,0.2131532048878898,0.0708467183398627,0.0195428838084158,0.17450170181884,0.4879387611565278,0.1068466764609972,CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21,2,2.378353076,1500.000000181145
1819,0.9965229392086944,0.9361512470695604,0.0113541439854312,0.2288618544691885,0.4162647643527839,0.032587057488373,0.2091795155535605,0.0101390340728975,0.3531227048010586,0.5008143516439485,0.0194215811479027,1.0,0.7690607265196272,0.3571339935685902,0.3072479675257674,0.9492887261223896,0.0119117249191058,0.5683877755091954,0.0103015391246565,0.0195670613903706,0.9966163936618464,0.0464824107998805,0.0363568342692192,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.5908965426024188,0.4131886529068684,0.1710534352380516,Cc1cc2[nH]c(C(F)(F)F)nc2cc1Br,1,3.559205308,77.00000007863682
1820,0.5747130739024031,0.751315666044613,0.013111898493636,0.287746225800624,0.4292305752918071,0.0126340903972739,0.0114312191899292,0.0102629168962169,0.3548511665891991,0.3328410909879679,0.0280472329272353,1.0,0.5304087635502232,0.3570082420999208,0.232271328321076,0.9488759720216136,0.0060587090966886,0.535595199927805,0.011896338068641,0.0785581194665064,0.7136532365222273,0.0216396650564988,0.0127115186930563,0.2248147063834186,0.0847490548143754,0.010729178520388,0.0347353522079365,0.4883121864401889,0.0791476487120896,OC1c2ccccc2CCc2ccncc21,3,1.324782071,10001.000000859778
1821,0.9956564971686016,0.7670305124862671,0.0295215661434311,0.2860293507273292,0.5027415842155939,0.0353586364180732,0.0116863270961874,0.0423397670675447,0.3472940229872416,0.4565405197851254,0.0279555612722805,1.0,0.6719432710394201,0.3565503470017134,0.2190828259234481,0.9466669609632448,0.0170876751577291,0.4469659192962576,0.0267847201020096,0.1916315716551994,0.9951934103310156,0.063979683914616,0.044802930005685,0.2544229192417795,0.156047894682734,0.0515735883217041,0.0608287863247438,0.4132595037852669,0.1686777338862725,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,3,1.645221779,7500.0000081443295
1822,0.5740525878170188,0.727231511130715,0.0080405392030721,0.3340393773966218,0.3162189437773119,0.0118621935246749,0.0082360579458075,0.0242192931670989,0.3417135014022081,0.3532249989280318,0.0205244918101572,1.0,0.5375902559940393,0.3596576665577393,0.1252523919647303,0.9617578470010318,0.0,0.500412300810307,0.0072951276018749,0.0572634389105794,0.8556520090091415,0.0,0.0126132984618479,0.0243960032341917,,0.0,0.0348051183835756,0.488020870511111,0.1442622713687235,C=CC(=O)N(CC)CC,2,2.234038818,742.000000551435
1823,0.595630627535358,0.9378603327701406,0.0175142025772481,0.0157229885417656,0.4538088889875378,0.0223844605761725,0.1437072175317939,0.0295440076786129,0.3417662451439466,0.3761633614744921,0.0354168654140127,0.8979640260965447,0.772991442736532,0.3597047751699295,0.2297468824686261,0.8234996255063766,0.0056513233957859,0.5302497231274803,0.0592589931933693,0.0251673370741379,0.8535576474275959,0.0155408083777263,0.0598434986138084,0.0351916988357081,0.0072535438822354,0.0257489022073329,0.1749170634637734,0.4882728648521763,0.1337883280423187,C=CCSc1nnc(CSP(=S)(OCC)OCC)s1,1,3.188,231.23817555994697
1824,0.442958606280367,0.9401196540302944,0.0275817019339258,0.02440760385698,0.4195828814244763,0.0545053967942716,0.1391448298453867,0.0393760176916143,0.3467422896436983,0.4583504716833259,0.0307410671113289,0.8552939282581106,0.6814397686664871,0.363746713695307,0.1586806209109565,0.8419523402421171,0.016511542852738,0.5115533919450816,0.0406458217345234,0.0503346741482759,0.8552335038550675,0.0,0.0512289197425728,,,0.0,0.1745802849956573,0.4879211330507766,0.0,CCOP(=O)(OCC)SCCS(=O)(=O)CC,0,5.184157759,1.8999999998103714
1825,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3,1,3.049800878,242.00000005521787
1826,0.4434212633394245,0.7577982223739326,0.0379936261604544,0.3288276472496019,0.4136616759347761,0.0826072781840428,0.0086427452059953,0.0241997010826053,0.3468282926253964,0.5300491033206177,0.0205244918101572,1.0,0.6137949483448861,0.3592992849095767,0.2728604310999737,0.959716315158378,0.0351331138751039,0.4547841473387847,0.0344713636608537,0.0605793367357737,0.8578147748550802,0.035536121523511,0.0427729542532668,,0.0962106536458378,0.0090689721554932,0.0348963731588804,0.4878195959649948,0.0,CC(=O)OC1=C(OC(C)=O)C(=O)OC1=O,3,1.5530000000000002,5993.430709919861
1827,0.4413993590454963,0.7060793893070243,0.0067578534808685,0.3759719808083982,0.1611874666934929,0.0118621935246749,0.0056233676361053,0.0059087712177403,0.3456152977630563,0.2858768099248252,0.0205244918101572,1.0,0.5048191033865701,0.3621034439707219,0.1143505040082547,0.973222382621582,0.0,0.5178610303102285,0.0061313553995079,0.0,0.8556360889375108,0.0,0.0053893374173512,,,0.0,0.0348050458268737,0.4880212250354454,0.0,CC(C)=O,3,0.911241739,7125.0000001884955
1828,0.5817134144683729,0.7459102369307281,0.0290702507967299,0.3150687884561725,0.4257286263102728,0.0239002950862021,0.0055014670624063,0.0528533496997025,0.3473809083873164,0.471024375531303,0.0097486974477096,1.0,0.6834974807523583,0.3620224003953737,0.1776590999285653,0.974193401281498,0.0048868076169572,0.4232225791230716,0.026375244697473,0.0858951583658691,0.9952011894632058,0.0277177700807037,0.0460596342229965,0.0323441772912851,,0.0186923354757301,0.034959509571853,0.4852871982457627,0.3301024184262076,O=[N+]([O-])c1cncn1CCN1CCOCC1,2,2.167040993,1539.9999990730646
1829,0.5742381993142109,0.7479432513266261,0.0116946099487321,0.3347900441273711,0.4128135224901947,0.0235816948864559,0.010925054456588,0.0319148709739031,0.3417650679194667,0.3846481386521328,9.134120781371808e-05,1.0,0.5661285829396122,0.3572527293221169,0.186830244463846,0.9500188192412674,0.0,0.3855279873451851,0.0106104416228156,0.0616637058756298,0.8556707933500947,0.0094099417609976,0.019080025599923,0.0928106571013377,0.0345428495674741,0.0060459814369954,0.0348068786832764,0.488010050363193,0.0828749809493944,C=CCOc1ccccc1C(=O)N(C)C,2,2.443066257,740.0000005329849
1830,0.4408953675882185,0.7051151795129793,0.0109622122369801,0.2911350890331166,0.3801750143657662,0.035158504085343,0.0065263058460256,0.0341530415696528,0.3524254089495691,0.3492917716259771,0.0574873158318387,1.0,0.4836880229447246,0.3613932173152219,0.0980147177213608,0.9703155827231504,0.0,0.4986695206642541,0.0099459420628221,0.0911107780138282,0.8540376709978599,0.0,0.0190127254974229,0.0209959365459228,,0.0,0.0347931509873806,0.4881329403678037,0.0,CCCCCCOCC(OC)OC,3,1.404338726,7500.000008511802
1831,0.3468790290240473,0.934969698303022,0.0,0.2403222906319594,0.2419520091259402,0.0,0.0665449984669589,0.0038963932591804,0.3522354774096073,0.2995817870707862,0.0253786122278261,1.0,0.5999106173045115,0.3625009883327846,0.2696953762564129,0.9750255344298772,0.0037644165305748,0.7305415025941886,0.0,0.0,0.5706539972069173,0.0,0.0164558838990805,,,0.0,0.2040281718769551,0.794011574946792,0.0,CCC(Cl)(Cl)Cl,3,1.29585293,7459.99999241624
1832,0.5766956250377293,0.9398741320078424,0.0696094538688414,0.0328896808527594,0.4613877273372819,0.0208265225705754,0.135923331384267,0.0313492687405452,0.3457064647520481,0.4598564665703302,0.0180546558295065,1.0,0.7851013008377786,0.3612593397757591,0.2165519995918043,0.8451085696673802,0.0101336330488207,0.5661556318621922,0.0853971731829528,0.101960676755594,0.8550245808109882,0.0145902112202397,0.0739343314263628,0.0647063661268101,0.021021307868827,0.0198625809868909,0.1745557251642382,0.4879901625630554,0.3991968087781442,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,2,1.920869378,4048.9999960388236
1833,0.4423329424588149,0.709890012530891,0.0171697777073972,0.3109205594166124,0.3505428552765658,0.0354438884111308,0.0061363438111544,0.0186218507747396,0.3472780356004442,0.4086118775166407,0.0489479309358998,1.0,0.5305693726656868,0.3617305991763145,0.1372206048099055,0.971367837824671,0.0059250464290919,0.410828412078857,0.0155780248199565,0.0,0.8565767196511687,0.0,0.0179074483027666,0.0381548734403403,0.0072535438822354,0.0,0.0348438742803946,0.4879132125891313,0.0,CCCCOC(=O)CC(C)=O,3,1.1991548159999998,10001.00000308234
1834,0.9960893907758444,0.9376973037420572,0.0353688711177972,0.2552618873239776,0.3695623153104245,0.0462209889141975,0.0068652185957812,0.0299695679739405,0.3472825861259326,0.4502363721533608,0.0366947672060251,1.0,0.7389322166964564,0.361010628698849,0.1416846244410931,0.96841481665318,0.017800707717781,0.5857773920581454,0.0320899409134174,0.0,0.995618768791648,0.0,0.0338627844903664,0.0268512759476997,0.0072535438822354,0.0,0.0608525303956236,0.4132240712403909,0.1790681003738312,NCCCC(N)(C(=O)O)C(F)F,3,1.385415595,7499.999998889974
1835,0.5956304671477872,0.7395907133738479,0.0138601318315881,0.3385526940154302,0.4022846985419838,0.011719501361781,0.0109707920947774,0.0103709377474063,0.3548293664026617,0.3732147762814862,0.0103079165089854,1.0,0.59696262034516,0.3572169273594635,0.2412142332724818,0.949861663877747,0.0,0.4334236470191176,0.0125752051866884,0.0536485676304989,0.8539665746648515,0.0188507852378826,0.0202099910465326,0.0991387653535821,0.0239506741958061,0.0102347602491933,0.034752750411477,0.4882401370933625,0.179987732947685,Cc1ccccc1Oc1cccnn1,2,1.78005385,3089.9999979609233
1836,0.4408166481679552,0.7297197742315605,0.00730814149132,0.2931031247423416,0.4442782714155241,0.023439002723562,0.0112602929093449,0.0207954452883005,0.3524254429736868,0.335130014418717,0.0574873158318387,1.0,0.467973991859375,0.3570209526597281,0.1492220471012438,0.948940365368568,0.0,0.5086770857568551,0.0066306280418814,0.0622072743309023,0.8539683566345033,0.0063445084526332,0.012490267205285,0.1360056698485137,0.0239506741958061,0.0069812980203296,0.0347880977457906,0.4881817081258974,0.0,CCCCCC(=Cc1ccccc1)C(OC)OC,3,1.52003088,7499.999992227159
1837,0.5753226466361359,0.7445179535005404,0.0163502840515449,0.2859179442440379,0.4497157631591146,0.0109284999221816,0.066027344272284,0.0310564002835185,0.3545089499716003,0.4038775721227928,0.0286976568648714,1.0,0.6431270165149335,0.3573878599282248,0.2077441253507514,0.9506047886777076,0.0,0.41068978473297,0.0148345036906664,0.1342995450124552,0.855744600846658,0.0453481834639409,0.0338370021084438,0.1484606022808247,0.0454158939625406,0.013193130552095,0.2040017853886259,0.4880123749356516,0.2199029766421432,CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1,2,2.363765627,1150.0000010574947
1838,0.995655683643938,0.7108304744153059,0.0162829826401947,0.3362264016394008,0.3708690543713454,0.0227245460207992,0.0106771864652092,0.0127812991995425,0.3490399593828155,0.4106295819774189,9.134120781371808e-05,1.0,0.6997466075468884,0.3574519127389101,0.2118807709606583,0.9510939434175288,0.012488484332974,0.5647182414119285,0.0147734415689373,0.0,0.9949609832774972,0.0063445084526332,0.0246417360061036,0.0586512983960379,0.0048356959214902,0.0069812980203296,0.0608287472943992,0.4132596701396982,0.2077924954403204,O=C(CF)NNc1ccccc1,0,4.266709714,9.100000006832481
1839,0.4397438289813538,0.7051010685137383,0.024026603852016,0.0553521342567758,0.2688426195880703,0.0379022711918217,0.1357361063405481,0.0348001167168828,0.3524658694710766,0.2849120549585619,9.134120781371808e-05,1.0,0.6322821427865296,0.3673270289446087,0.1280734582109692,0.8676051823160801,0.0078628542142098,0.69558391042915,0.0266805553061187,0.0,0.7113197632336967,0.0,0.0237322699891807,,,0.0,0.1650528949880501,0.4882608856720064,0.0,OCP(CO)CO,1,2.843267782,177.9999999197184
1840,0.5769792283574666,0.7288225468705167,0.0141808032621389,0.2862480167781021,0.4553452427597746,0.0,0.0111961728766518,0.006170181927118,0.3253647940541133,0.3377248286020693,0.0376129175121765,1.0,0.4866216358615258,0.357241130098993,0.2100818276010749,0.9500359594960832,0.0,0.5097894999980269,0.0128661482372802,0.0264315859727644,0.7230455657821541,0.0115247779118753,0.0124743950604845,0.1848996020454288,0.0349164124699611,0.0139625960406593,0.0177833598046462,0.5348751102921849,0.1235828020382641,CC(Cc1ccccc1)NC(C#N)c1ccccc1,0,3.823351077,37.59999999777121
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1845,0.9956559633474502,0.711622385820905,0.0103010748431283,0.3566402300868335,0.2987411711330998,0.0108623524961243,0.0106874283541609,6.257541731269304e-05,0.3544878623437216,0.3404632632081646,9.134120781371808e-05,1.0,0.6202473878658852,0.3574378053716648,0.22253463993741,0.9510280810555228,0.0,0.6302700187962755,0.0093460965140712,0.024880933399369,0.9951917528890362,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0608287580075224,0.4132597270714505,0.1366223908525117,Nc1ccc(F)cc1,1,2.422539034,419.9999999771789
1846,0.595851125252407,0.9378659788035404,0.021120766444308,0.0244085259694245,0.482369497256643,0.0336788742236962,0.1391439477168614,0.0224437929214639,0.3516177948543033,0.4995759779498942,0.029998971518738,0.8535583944643479,0.7575492344356972,0.3574478915183436,0.2274513304627352,0.8419626201330871,0.0067472271147498,0.4601420335884412,0.0317738546362313,0.0471401377479595,0.8547028955080688,0.0279077001960329,0.0533313831194901,0.1092881301539785,0.011514283189158,0.0126354842021883,0.2040017910436416,0.4881258126636716,0.1218281246277698,CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1,1,3.182521794,236.9999999677005
1847,0.4423409190813914,0.7534835824319321,0.0171697777073972,0.2641460561700088,0.5646687502950704,0.0354438884111308,0.0122320102119767,0.0119430526340635,0.3489167115798608,0.4240013181972036,0.0365050688569554,1.0,0.4796377895509067,0.3566059369217962,0.2601233540702465,0.946913414594665,0.0117990747112911,0.4455373570939526,0.0155780248199565,0.0258894014028364,0.8566753948144332,0.0609235382283531,0.0187643909713749,0.6051211928974487,0.2716857727689467,0.03739458034158,0.0348440840598115,0.4879131843768448,0.0,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21,0,5.34687108,1.99999999938656
1848,0.4427793872251095,0.9409826227696144,0.0135157069617371,0.0297595746767255,0.3570856179477237,0.0208265225705754,0.1360859350492311,0.0085720004606992,0.3457896678602566,0.4276733283133736,0.0175316273635084,1.0,0.7307781027006954,0.3572277518861295,0.2763644270709316,0.8460505497750338,0.0089837143566139,0.5500162802280311,0.0152727142113108,0.046732858097674,0.8550181826757982,0.0109890109890109,0.0238713740028739,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040283808880947,0.4879911016477952,0.0,Cc1ccc(S(=O)(=O)Cl)cc1,2,1.609993234,4680.000005355461
1849,0.5736091357905122,0.7403782379903671,0.0219323422870603,0.2980417766780097,0.4235021077697186,0.0354438884111308,0.0660272945087951,0.0190674388099969,0.3472623607713566,0.3714212917577194,0.0197823962175663,1.0,0.6788516993456919,0.3574358094539395,0.2289472662229426,0.9508288319390544,0.0,0.3780180614883859,0.0198990679046712,0.0219728006738215,0.8558429007655959,0.0144410045370474,0.0303013440198671,0.1081249539072343,0.0510179336975878,0.0052359735152472,0.2040017847104774,0.4879712936007919,0.0787159759214723,COc1ccc(Cl)cc1NC(=O)CC(C)=O,2,1.94373934,2750.9999990680535
1850,0.5764013627056024,0.7439129591422438,0.030182703537283,0.3312387473016708,0.4843945839694107,0.0353011962482369,0.0110616865828265,0.0234857872810496,0.349039180135996,0.4670133764223444,0.0098403691026644,1.0,0.6386230114508566,0.3572747987737804,0.2387912007173454,0.950178729422806,0.006048062309157,0.3852215121986897,0.0273845656507605,0.0265388823119662,0.8565399615317177,0.0428592405105779,0.039220696153839,0.1668153636984154,0.0635420364633502,0.0222838928945261,0.0348427696864021,0.4879351471362181,0.1751180337600221,COC(=O)Nc1nc2ccc(OCc3ccccc3)cc2[nH]1,2,1.820002846,4500.000000871713
1851,0.5740558984672359,0.7416430090849151,0.0264613313802727,0.2981314905346078,0.4980662839266643,0.0480779788084048,0.0660274804759467,0.0310336329198736,0.3472484119490667,0.3951674893729907,0.0190403006249754,1.0,0.6342553221494431,0.3572628702789164,0.2340117790905551,0.9499815875287512,0.0059250464290919,0.3751054812848238,0.0240081895080907,0.127913737243283,0.8558593162831739,0.0209656213887604,0.0368091831548434,0.2492708142429172,0.0500240284591129,0.012091962873991,0.2040017878305896,0.4879089324059813,0.0584721380734763,COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1,2,1.997259036,3499.999999425092
1852,0.6027472232849058,0.7666322408535068,0.0927888517191551,0.2968093679599873,0.6586982617072278,0.0733541552927398,0.0661105971330304,0.032283561932142,0.3468507080702521,0.4686874764488647,9.134120781371808e-05,1.0,0.7206532304129671,0.3558915226017768,0.3223489209364273,0.9434210256752564,0.0442045788046048,0.5246175202035486,0.0841867064169105,0.1690311444564314,0.9953626613933086,0.090089498224124,0.1187558909555611,0.0,0.4449417923777732,0.0356538436926036,0.2040194160750349,0.4852275369459962,0.1737295556291366,O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3ccc(Cl)cc3[N+](=O)[O-])c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c1O,3,1.929434764,10000.000009226314
1853,0.5755139045971529,0.7539443489354518,0.0096557730754765,0.3158712649270623,0.4292357402208575,0.0,0.0125073861249001,0.0191937088451067,0.6251819742688345,0.3273934425542602,0.0095658209163945,1.0,0.5014019070201389,0.3558653340818258,0.2211931502500195,0.9432924991644726,0.0,0.5257573076543649,0.0087606185233742,0.0567212543406513,0.7164422075505792,0.0272792281255062,0.0133546698015813,0.1969213064561398,0.0456588129002588,0.0198855373666443,0.0176401358327918,0.5353044144444487,0.1571105383321439,c1ccc2c(CC3=NCCN3)cccc2c1,2,2.222427423,1260.0000006638795
1854,0.6024050113445678,0.7302750480280423,0.0268493042221738,0.2920109652604431,0.4355808891076723,0.0227906934468565,0.0097943692097905,0.0110722843636215,0.3491592461628681,0.3964810653481123,0.0192231771562905,1.0,0.6510172188898388,0.3582593239620566,0.2442444482555302,0.95512974164662,0.0,0.3688802306736272,0.0243601946804116,0.0785581194665064,0.8557186263858603,0.0176865462444915,0.0324021810390928,0.1057958658255975,0.0349164124699611,0.0103442133651888,0.0348161176324075,0.4879677142714349,0.2201374011011119,CC(N=NC(=O)c1ccncc1)c1ccco1,1,3.31889582,110.00000003201518
1855,0.3445558732702507,0.7120847565690451,0.0,0.1191593580239737,0.3204701572930655,0.0,0.1356643919110022,0.006386438900231,0.3526843357688706,0.3099146069061581,0.0073150520623366,1.0,0.6015004005722455,0.3574705806480593,0.2745874548575283,0.8489802077972083,0.0,0.6141856463932029,0.0090874804691007,0.0433893516920389,0.5761594236879766,0.0125062767852494,0.0120794555789596,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017840419865,0.7861104080412198,0.0,CSc1ccc(Cl)cc1,1,2.598388297,400.0000003166054
1856,0.1406806397174902,0.9391033636158916,0.0,0.0237631997832866,0.4775626260212766,0.0,0.1358286934793292,0.0062915580834954,0.3527311804601215,0.3830412208889949,0.0103079165089854,1.0,0.4446423272658645,0.35746750123292,0.2263468451812861,0.8653269695451552,0.0072086322140487,0.638114833560445,0.0,0.0,0.5762745870459927,0.013458734850457,0.008040102159734,0.2232007060301893,0.0217606316467063,0.020943894060989,0.1650574954313002,0.7861158473684173,0.0,CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,1,3.163390989,200.0000001075084
1857,0.4429923688355968,0.9590646198085364,0.076034759199509,0.2335226008491022,0.6511186752570775,0.1687886564052927,0.0103424529130659,0.1383853953324149,0.3490453389142208,0.4192841784656431,0.2905790280081791,1.0,0.5329059574782743,0.3584146187677617,0.1521954513694166,0.9557096973689312,0.0841929154706273,0.4193329567400374,0.0689858299958692,0.1656426217518229,0.8567225072802109,0.161271125735526,0.0893408781590513,0.4673613999440872,0.3720671752764433,0.1093090759167348,0.034900061172892,0.4878915382397535,0.0,COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C,0,4.981275925,8.30000000584202
1858,0.442604090276754,0.7082413663022689,0.0208238484530572,0.1180008028528113,0.5579093867654003,0.0471633897729119,0.1356452787556312,0.0371196818310198,0.3488704733455978,0.3958658806569387,0.2289630453989365,1.0,0.4742068114168663,0.3609925979810955,0.1153424704298943,0.8493937989320203,0.0,0.409553407390742,0.027980819309998,0.0503346741482759,0.8568339748005099,0.0,0.0315351333093178,0.0924433361923249,0.0024178479607451,0.0,0.17450170378416,0.4878635274703032,0.0,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,3,2.012716617,5000.000005218464
1859,0.4437678706420278,0.9363638445793564,0.0364377758863002,0.2546178251965285,0.5276566049734572,0.0698113910568745,0.0117669542367471,0.0239635650321191,0.3471664035659208,0.4600326530036813,0.0774529190278612,1.0,0.5626641632435884,0.3565548028934195,0.2169523612985156,0.9464991934931112,0.0351109093247975,0.3876147707799779,0.0330597510820567,0.106973085232572,0.8582277082086248,0.0430720855772835,0.0444296076185208,0.1735429711146035,0.2013919438869825,0.0119392708352356,0.0349041838582181,0.4877249856801989,0.0,CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C,2,2.666913791,832.000000867322
1860,0.5736907091387995,0.7290253559391828,0.0207803004810071,0.28603728860821,0.3723314129735425,0.0252681807945478,0.0109480907797414,0.0241271822383391,0.3526419915206196,0.3391481412678968,0.0090982735100735,1.0,0.5839218488785554,0.3572341068812709,0.1673346376696563,0.9499378506104056,0.0060587090966886,0.6202435533264781,0.0188538280562489,0.0286317194552897,0.7122159910315881,0.0115556796277628,0.0178346780805991,0.1025493948772267,0.0239506741958061,0.0060459814369954,0.0347446046335264,0.4882607839079729,0.096553212106371,CNCC(O)c1cccc(O)c1,1,2.6791890080000003,349.99999991610485
1861,0.4413921003949697,0.7042791185178282,0.0067578534808685,0.2844777495924002,0.3797070212097563,0.0118621935246749,0.0073255156709264,0.0064171610508044,0.3418092894778365,0.3164589185471926,0.0963203294788042,1.0,0.4180255570060848,0.3607880430534111,0.1000616093512354,0.9672932610590652,0.0,0.5332985259640061,0.0061313553995079,0.0258894014028364,0.8546101704683777,0.0,0.0056449545440284,0.0357603777822479,,0.0,0.0348049578451229,0.4880212371775649,0.0,CCCCCCCCCC(C)C=O,3,1.469630031,6251.0000054389175
1862,0.5741223948789751,0.7420148751008354,0.0379817494408044,0.2803334837498444,0.5541423563069487,0.0599401723330797,0.0114419944441541,0.0598355894780797,0.3472003575026714,0.4237648575498062,0.0851681925863959,1.0,0.5733302116587662,0.3570805523407575,0.1900510724294359,0.9492349294432546,0.0238441811827125,0.4114383427346384,0.0344605879923133,0.0264315859727644,0.8566583621101731,0.0425743847293718,0.0435759928179168,0.345761597343396,0.1294821028042998,0.0381900193934005,0.0348633865806517,0.4878636102589498,0.0804531789552683,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,3,1.7386874819999998,8259.999991821653
1863,0.574185642698567,0.9368587742508586,0.0446287535382727,0.115954865048247,0.4929782607100392,0.0482206709712987,0.1356454388969231,0.0562006649822686,0.3472123199622008,0.4274127452269302,0.1088348362821524,1.0,0.666558051745681,0.3604045297520918,0.1776299404369565,0.8493478702257128,0.0281288182566415,0.5215811291144816,0.0495788509545446,0.0207670701090875,0.8560067389689436,0.1417281524189275,0.0499836726419725,0.0699177428795546,0.0911474096230867,0.1550098005415464,0.1745017003781219,0.4879009149534791,0.1640181214260662,CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O,3,1.833467768,5010.0000015971
1864,0.5741026788429282,0.7385426599419299,0.0060452503018666,0.2615275243973455,0.4428123181620443,0.0,0.0098863581301112,0.0370790229110625,0.6553916682230231,0.2735158579716077,0.0747687407539091,1.0,0.4658816026069078,0.3582855595321177,0.1410456017608831,0.9551690519032636,0.0,0.5404314965030166,0.0054848152870817,0.0814948914008186,0.7120991021938805,0.0451805244279709,0.0143890291603879,0.2358744476728363,0.0737783374074686,0.0430734714992513,0.0175052873728565,0.5355664723821583,0.1593216209445744,C1=C2CCCNC2C2CC1C1CCCCN1C2,1,2.685,479.9344521858484
1865,0.5769663168608836,0.7312639380029945,0.0130723094281359,0.3109212896625262,0.4567648997232381,0.011719501361781,0.0117794481167239,0.0067413735579888,0.3253624486161687,0.3456924951660262,0.0292568759261472,1.0,0.5103064537868583,0.356625668879668,0.2186972676402888,0.9470216178762092,0.0,0.3797770779265658,0.0118604191735062,0.0,0.8535993740511417,0.0188198835219952,0.0124757765659406,0.2069760129253301,0.0274887336643547,0.012091962873991,0.0347526385307336,0.488240295794294,0.0570953037512639,CCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.400242603,10000.000005748767
1866,0.4414140767341694,0.7124735864313984,0.0104119242265286,0.3546749378197762,0.3397515581940608,0.0235816948864559,0.0109109406001471,0.0136043490245445,0.3418387464144405,0.35891108814025,9.134120781371808e-05,1.0,0.5424957256426494,0.3572580971269464,0.2218255417096594,0.9500455691570512,0.0,0.3751037477333016,0.0094466694204486,0.024338748829441,0.8546373368448931,0.0103605389184842,0.0120161729435073,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.034806829791393,0.4880096085201697,0.0,COc1ccc(C=O)cc1,2,1.761105643,2359.9999984017045
1867,0.4421958031519859,0.7665992193733339,0.0267265781191234,0.2794662799483798,0.5002914403628681,0.0354247838441305,0.066027511578358,0.0110708833688522,0.3472498617362619,0.4457564107395171,0.0285147803335563,1.0,0.5876885615697265,0.3565671410043209,0.2689977786189784,0.9464577992919864,0.0117762476968292,0.4077965738339749,0.0242488461054937,0.0759517369620196,0.8560658199165175,0.0368830730177017,0.0302509449895384,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.2040017878068624,0.4879288592439358,0.0,CC(=O)CC(c1ccc(Cl)cc1)c1c(O)oc2ccccc2c1=O,1,3.263171334,186.99999997661237
1868,0.5749787286994661,0.7148673976223818,0.010206061085928,0.364385211695834,0.2987700250050758,0.0,0.0069225060168531,0.0101390340728975,0.3545202965712822,0.3208862528272774,0.0205244918101572,1.0,0.5477532620785761,0.3607007562147463,0.1837366804905151,0.967966740578782,0.0,0.514597718612706,0.0092598911657477,0.0542193706370654,0.7167979592993036,0.0146520146520146,0.0130755824958111,0.0298114743736508,0.0072535438822354,0.0036275888621972,0.0175933838173748,0.5353626767453015,0.3076544512811529,Cc1cncc(C)n1,2,2.089519757,879.9999998971651
1869,0.6024030639069686,0.9414096741839544,0.0608444347671172,0.0320191762785025,0.5318697629173248,0.0768151076857966,0.1359580971426796,0.0314481511338973,0.3449566317440773,0.459339361163259,0.034971913519203,1.0,0.7310729804828384,0.3559521863915758,0.2702657441948653,0.8461010197266435,0.0249454002656345,0.5352864178664611,0.061223756757242,0.0471268450854866,0.8553421936354041,0.0385638743233987,0.0676008732417139,0.2180284315595105,0.1536712207030923,0.0145074476511775,0.174561080302078,0.4878236837961986,0.08867645146322,Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O,2,2.095883369,3500.0000015338815
1870,0.5749352212782284,0.7315230973847217,0.0085472792414735,0.1184757353182525,0.3754419151059954,0.011719501361781,0.1356451338400467,0.0179688346908675,0.6192031465848746,0.3316303104596241,9.134120781371808e-05,1.0,0.6528116424533453,0.3572630614891089,0.2482083139629373,0.849390009746496,0.0,0.5234989709880276,0.0168423699287009,0.024338748829441,0.8532406403673751,0.0103605389184842,0.0201334447162319,0.0821475354546268,0.0145070877644708,0.019148600955771,0.1745016947804177,0.4882404019077663,0.1057248801948906,c1ccc(C2=NCOCS2)cc1,2,2.44053127,650.000000598509
1871,0.5748005641049001,0.7612499518326368,0.049842633464637,0.1172272453664406,0.5268079962824161,0.0718023658577546,0.1356845851649377,0.0690774039964961,0.3468393266987035,0.4446061316833748,0.0343765038626496,1.0,0.7438176438611815,0.3586886213411925,0.2554059537353051,0.8492474878805961,0.02904454724793,0.4150483245024453,0.0633968499128966,0.155473905624758,0.8567469579641908,0.0925491508519721,0.0699537987089446,0.1588727490180737,0.1447516150610489,0.082451353572431,0.1745105912050849,0.4878635955000299,0.1404923984018767,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1,3,1.6267812730000002,10000.999994377778
1872,0.4422961833347272,0.937938146395703,0.0140659949721886,0.2565386220024158,0.5127698128194799,0.0353011962482369,0.0111767106465211,0.0060968568336358,0.3491061246147702,0.3994882282397042,0.0507066703073514,1.0,0.4902105295587917,0.3572628226446893,0.1971906500515913,0.9500801899699812,0.0,0.4113423235068925,0.0127619834413893,0.0,0.8565428399699263,0.1474647447025123,0.0194291543819316,0.2132876221291535,0.0771232744034252,0.166605185737271,0.0348413495976142,0.4879394463422837,0.0,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,3,1.834857376,5126.000004044269
1873,0.4422538299999388,0.7264521373901,0.0147667214315406,0.2229501620020235,0.4280725420253483,0.0244962839219488,0.2091794632766845,0.0161386870391317,0.347304344999462,0.4113577245626734,0.1216501077004228,1.0,0.5006542683412151,0.360947485334165,0.1262214217939374,0.9680548070062706,0.0059250464290919,0.5832476525596126,0.013397747885275,0.0,0.8556555418435033,0.0,0.0169555146360915,0.0516700548956143,0.0145070877644708,0.0,0.5908965427723261,0.4879529498985819,0.0,CCCCCCCCCCCCC(Br)C(=O)O,2,2.584433,800.0000003874532
1874,0.4414712449846292,0.9378599607509652,0.0104119242265286,0.0188627697485457,0.4438360586541774,0.02248664393561,0.1406011486193776,0.0125568472078431,0.3516300426896642,0.4028810954821361,0.0479622861404309,0.8819375366437956,0.6173603979754623,0.3572763847678574,0.1856629647041582,0.836199278118292,0.0057297577666076,0.5359082051943366,0.0311452739713726,0.0503346741482759,0.8541552240729273,0.0063445084526332,0.0332183604220749,0.0502165690205463,,0.0069812980203296,0.174664104340121,0.488148882996706,0.0,CCCCOP(=O)(SCC)SCc1ccccc1,2,2.544,869.8991404425711
1875,0.574044820989507,0.9356436222914488,0.0226568221857123,0.0270452676227609,0.4461896913452827,0.0564329125193677,0.6409655492497224,0.066132729136635,0.3470683300799886,0.562393175748638,0.0103079165089854,1.0,0.6569393940070768,0.3588628959825871,0.1829945480443535,0.4909027114340435,0.014664201920542,0.4200985012462254,0.0205563836856378,0.1102761368933195,0.8565807587272437,0.0,0.048301694746614,0.0344401296758356,0.0145070877644708,0.0,0.1399243112696163,0.4879232702402215,0.077497953815951,C=C(C)C(=O)OC[Si]12OCCN(CCO1)CCO2,3,1.536369426,7949.999997411286
1876,0.5732470961081184,0.7517595010480447,0.0103010748431283,0.3170097358638842,0.3577017321584149,0.0,0.0111971576197044,6.257541731269304e-05,0.3524455969925592,0.3021189807063353,0.0394734512273189,1.0,0.4554610625132194,0.3570174781072523,0.1494813004084573,0.9489779166196248,0.0,0.5949487468789738,0.0093460965140712,0.024880933399369,0.601033664859504,0.0144410045370474,0.0058689258980426,0.1017473094646768,0.0345428495674741,0.0052359735152472,0.0174252582872338,0.5357765450427285,0.1004287566246894,CCc1cccc(CC)c1N,2,1.844682095,2134.0000003456103
1877,0.574417938325243,0.7522221265039019,0.0155109958629426,0.1188456930180548,0.545607216195952,0.0243535917590549,0.1356458819466172,0.0814795472816006,0.352634797785736,0.3391037896654861,0.0247553382180313,1.0,0.6171501067356424,0.3574195231594761,0.1918280740345986,0.8492499073821492,0.0,0.4945290582792011,0.0231605035829097,0.2652279388972842,0.8532408565102708,0.0475342335601201,0.0474720740943419,0.2721777992608944,0.0803187759551967,0.0296156424732595,0.2040017926576718,0.488212871561044,0.1358603256908771,CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccc(Cl)cc21,1,3.0626374430000003,399.99999957309126
1878,0.4399834173124362,0.9349713802326508,0.011662938696332,0.2704643532089235,0.3146214529045055,0.0243535917590549,0.0067827838064521,0.0237359124912607,0.3524188803305557,0.2866116567997983,0.0582294114244296,1.0,0.4745543817229789,0.3610911596183349,0.0914804032066037,0.9687201624766,0.0,0.4954116988109625,0.0105817065067078,0.0,0.8535953354543092,0.0,0.0119483736945826,0.0129087470659252,,0.0,0.0347571835607903,0.4882128802311815,0.0,CC(O)COC(C)(C)C,2,1.544784778,3771.0000002508896
1879,0.5815900848574078,0.7303585191524125,0.0337021714602426,0.1127136309159063,0.3728390143913702,0.024042987249096,0.1358731988793267,0.0160491858514079,0.3468393656508564,0.4768855609920512,0.0103079165089854,1.0,0.8425814430368251,0.3621735032872517,0.2795885877964171,0.8451054835741753,0.0048868076169572,0.5287685347949658,0.0407212514143064,0.0302896683678868,0.9952009876274428,0.0204226644705839,0.0435959453476395,0.0193631205988878,0.017271424783737,0.0172071648288032,0.1745125490641936,0.4852872783790127,0.3122804704252092,CC(=O)Nc1ncc([N+](=O)[O-])s1,1,2.670199452,399.9999996428784
1880,0.6153168627277752,0.9391392010951648,0.0322492527563886,0.2414699532225226,0.4988014682442243,0.0243535917590549,0.0114494237679162,0.0423039368599811,0.3413679303933729,0.3864286219234457,0.0728170021624063,1.0,0.6108408526117627,0.3568862982854874,0.2031441956449108,0.9482374215762652,0.0,0.389077731162683,0.0292595319767963,0.0959471480500043,0.8557114938595848,0.1013141063060194,0.0388413068577974,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347575455701338,0.4882120903944568,0.2114355660808516,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=[N-])CCC3C1C5,1,3.702281799,62.000000004343924
1881,0.9956561920236904,0.7485211595308106,0.0067578534808685,0.2187762966721823,0.4371594484067639,0.0227245460207992,0.42004081348912,0.0059087712177403,0.3491503682319599,0.3657961529660328,9.134120781371808e-05,1.0,0.6865219069754734,0.3570203562284617,0.3626155680344999,0.8653143503356259,0.0,0.535571780967536,0.0061313553995079,0.0642961778433801,0.9951922969715968,0.0269725124676638,0.0235105205418195,0.2038670044707571,0.0822515098093409,0.0112819549522427,0.9999563736320364,0.4132596582318251,0.0,O=C(c1ccc(F)cc1)c1cc(I)ccc1Cl,2,2.117478523,2751.000000583593
1882,0.4401365499028447,0.7059646141125931,0.0099210198143272,0.1179866045464594,0.3251445289472731,0.023439002723562,0.1356450135298272,0.0373919356135976,0.6620498133805688,0.3087456447774044,0.0181052058123334,1.0,0.6149104575102321,0.3627455114836741,0.1748574030520384,0.8493957232998463,0.0,0.5083688585876946,0.018088755589878,0.0503346741482759,0.8535404513610232,0.0103605389184842,0.0190301387217106,0.0524748569747312,0.0036267719411177,0.0444287085449339,0.1745016919120196,0.4881935626296992,0.0,C1OC1CSCC1CO1,0,3.659830069,32.000000009442
1883,0.4415120264561449,0.9390067054353852,0.0104119242265286,0.0234076751143456,0.3731523648714655,0.02248664393561,0.1391808730874268,0.0135736268739711,0.3513725780253001,0.3966950875974754,9.134120781371808e-05,0.8803056398672972,0.6775087786183766,0.3574732176416657,0.2203626926912764,0.8414063822970993,0.0065219749053461,0.5250073585157692,0.0220577935022718,0.0543097106583158,0.8541519970008742,0.0044862449501523,0.025513451667858,0.0392661070671372,,0.0069812980203296,0.174577999235485,0.488144751571301,0.0,COP(=O)(SC)c1ccccc1,1,3.563088236,55.30000005690009
1884,0.4429476426051042,0.93785929252681,0.0286822779548288,0.0307406317206599,0.4313133507299235,0.0800296085971256,0.1357304653674191,0.0616969281825899,0.3515915254659409,0.5250247782027141,9.134120781371808e-05,0.8376935836803839,0.605051859455371,0.3640395637626638,0.1294038373972869,0.8698219230783159,0.007764696462892,0.4909945860360204,0.0295468831378746,0.0933109114963534,0.855198453745677,0.0,0.0518441752412756,,,0.0,0.1650821899130065,0.4880198405842878,0.0,COCCOP(=O)(OCCOC)OCCOC,3,1.207,16902.166066458707
1885,0.5956305698413911,0.7537273231390108,0.0182149290366,0.325454011685398,0.3607578458841398,0.0126340903972739,0.011749197927193,0.0155330498985182,0.3548302623535325,0.3917046993975059,9.134120781371808e-05,1.0,0.6413052936581901,0.3564742020323037,0.273641675576493,0.946318765301448,0.0,0.5637325563625275,0.0165262836515148,0.0471268450854866,0.7340767302798421,0.023850946298045,0.0192491573122875,0.0927653101892381,0.0345428495674741,0.0091875655461438,0.0347354547485918,0.488311968385515,0.2283937042898939,Oc1nncc2ccccc12,2,1.921757799,1750.000001733642
1886,0.5749615305108311,0.7280724467736664,0.011651061976682,0.2890319062407879,0.3724783011076846,0.0118621935246749,0.0110165094182155,0.0062086952830543,0.3413675658375974,0.3662343091731863,0.0292568759261472,1.0,0.5551944706760158,0.3571802676983406,0.2063352422725061,0.949759845467485,0.0,0.5635883313140366,0.0105709308381674,0.0,0.8556951838609044,0.0094099417609976,0.0122243280732056,0.0964725522217488,0.0190096627068851,0.0060459814369954,0.0348054493960083,0.4880190229930899,0.1021624387840105,CC(C)c1ccc(N=C=O)cc1,3,1.33231455,7500.000008318362
1887,0.4399631051463608,0.7046688093170099,0.0049605099071636,0.2893606092404263,0.176837903189174,0.011719501361781,0.0053318369476619,0.0129117818656008,0.3548488485506537,0.2939555186523626,0.0193148488112453,1.0,0.5048191033865701,0.3625082510752446,0.1143505040082547,0.9757676709317504,0.0,0.5071427508090451,0.0045006375603886,0.0,0.8533805078023433,0.0,0.0060348842288359,0.0129087470659252,,0.0,0.0347536120725448,0.4882435043703602,0.0,CC1CO1,2,2.048023264,520.0000000685341
1888,0.5818427243131692,0.958303148762289,0.0341574457134939,0.2453638204464047,0.3707080261427967,0.0243615874488421,0.0076409723523789,0.0212148117463681,0.3468514940597287,0.4437444527573647,0.0573039725219291,1.0,0.6739850956327992,0.3602699006114994,0.1472287979204699,0.9650094821083564,0.0207693300464506,0.5120955395947355,0.030990822722293,0.1642352532548772,0.995356734828008,0.0,0.0353123112212651,,,0.0,0.0349774797451759,0.4852274520341382,0.2043717134362239,CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-],1,3.54696688,50.00000004338574
1889,0.4422717697192049,0.7342887802102518,0.0104119242265286,0.2589781496991277,0.4007134943411644,0.0235816948864559,0.0082233932417513,0.0122672651412479,0.3472888706005947,0.3917091010467579,0.0783880138405032,1.0,0.4653488765389402,0.3599032645148597,0.1188102230335739,0.9630114951878976,0.0,0.4119364137808959,0.0094466694204486,0.0302896683678868,0.8565464451531339,0.01366484520812,0.0122145684146265,0.0938997315900081,0.0624063800223332,0.0148095695149779,0.0348393079054712,0.4879543311133487,0.0,CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C,3,1.59836585,5000.000002296177
1890,0.9958090974000589,0.94120778462335,0.0353332409588471,0.0315899845240816,0.4844482572223834,0.0425512275628241,0.1359124903971384,0.0283671884627992,0.3468597809281953,0.4776094741950535,0.0179166861781439,1.0,0.8349464044270518,0.357433673933146,0.2899208398516007,0.846466326069461,0.0322605758309958,0.5084104470345534,0.0350676173200912,0.0520192371545402,0.9953494863669756,0.0599786887860306,0.0654289359485359,0.1003754599662421,0.0628263816968352,0.0198107706923383,0.1745499597906533,0.4132079116402031,0.2960197048284343,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,3,1.716334564,6251.000005455846
1891,0.5761577078341416,0.7456445567460113,0.0107088422177794,0.284237071216995,0.4570256787014096,0.011719501361781,0.0660692612835539,0.0163964155971008,0.3417733397783945,0.3402292642565111,0.0187556297499695,1.0,0.659615574503945,0.3572429374560621,0.2497198430851895,0.9497493578939504,0.0,0.4729013689818959,0.0097160611339595,0.1225037208141495,0.8533596282479067,0.020597102299143,0.0323252964423363,0.1524706076611842,0.0456588129002588,0.0111598013212384,0.2040105774471408,0.4882402906410293,0.1376496649811329,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,1,3.117001028,227.00000001985325
1892,0.4425696676701502,0.7094131482774721,0.0295334428630812,0.3278439114505788,0.2680811909648863,0.0489925678438977,0.0051665337887373,0.0224553625521826,0.3468741627618047,0.4445216697336004,0.0095658209163945,1.0,0.6128242769194289,0.3625239451085248,0.209050357531983,0.9751005768433352,0.0182233078963793,0.5817921235952881,0.02679549577055,0.0,0.8558335912074608,0.0,0.0222863689323524,0.0258174941318504,0.0072535438822354,0.0,0.0348563420912439,0.4878638369480769,0.0,O=C(O)CC(=O)O,2,1.540891168,2995.000002174561
1893,0.5749380287584265,0.7630573652363913,0.0257170569488707,0.2665762341135351,0.5062381180646477,0.0471633897729119,0.0660859649619816,0.0317709812883418,0.3488642336519058,0.4252246410815322,0.0394734512273189,1.0,0.6593229665599134,0.3571248036950518,0.2350802417580037,0.9492087730973494,0.0235981494225823,0.409233389388142,0.0233329142795567,0.0757997989324356,0.8568374965968705,0.0302994053636057,0.0426770203059836,0.1418181921989456,0.2724869961466239,0.0092917411603943,0.2040106102584116,0.4878610829986739,0.0501250902516662,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,2,2.563434749,1050.0000003315715
1894,0.5741465784769695,0.9411973188722174,0.0215562461648092,0.0299798550844933,0.4380091841625538,0.0326887160952503,0.1359638017692913,0.0324365853505344,0.3468207838955658,0.3998246629080806,0.0174954367682307,1.0,0.7397691666762075,0.3572707694996993,0.2469481294355597,0.8451431254750793,0.0150983444708023,0.505730727345769,0.0225678418131858,0.0808941884969981,0.8557279689847248,0.0309163712767872,0.0376991037506012,0.1288520717172366,0.0316580526978606,0.0232531462657987,0.2040017874546511,0.487932904830802,0.0780643325591451,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,2,2.655584475,604.9999997022236
1895,0.5737016309474943,0.7403832448770744,0.0188285595518517,0.338137445938092,0.4243213051474506,0.0353011962482369,0.011182285947309,0.0205337148013981,0.3490120529354441,0.4641755673688588,0.0103079165089854,1.0,0.5933521528380961,0.3570524438239624,0.1901770173772107,0.949041457250177,0.006048062309157,0.3803419700941771,0.017083026526104,0.0308318529378149,0.8566382328649862,0.0126890169052664,0.0248915952746472,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348416750988561,0.4879378277201784,0.0722757880919021,C/C=C/c1ccc(OC(=O)NC)c(OC)c1,1,2.6460000000000004,499.91372077601216
1896,0.4422693710375105,0.7281534799520931,0.0104119242265286,0.3109220656317416,0.3332721828183382,0.0235816948864559,0.0091155328180518,0.0127756549743119,0.3470577503332956,0.4117947182200337,0.0394734512273189,1.0,0.499055807033069,0.3588629360142664,0.1308306214778949,0.9578428829248284,0.0,0.4141511091772148,0.0094466694204486,0.0243809785274503,0.8565231618853137,0.0,0.0122195679458803,0.0230484430189493,0.0145070877644708,0.0,0.0348392605768065,0.4879543933219752,0.0,C=C(C)C(=O)OCCCC,3,1.152850061,10000.999996623334
1897,0.9956201727667604,0.9396292159261264,0.0135157069617371,0.0324468002489123,0.2082782778593159,0.0304403019901124,0.1359296611958225,0.0148958639436175,0.3447212664488382,0.4536528391297635,9.134120781371808e-05,1.0,0.8400153068650337,0.3674396694641006,0.2122921213985237,0.8462352935664016,0.0101474087342189,0.5672513670603416,0.0152727142113108,0.0,0.994894014644806,0.0,0.0228430957525257,,,0.0,0.1745540990179219,0.4132904651361525,0.0,CS(=O)(=O)F,0,4.690630158,1.999999997733483
1898,0.4423345723415672,0.7132532112379947,0.0171697777073972,0.313045912687611,0.4116665765404247,0.0354438884111308,0.0109611511260852,0.0119430526340635,0.3468282094310457,0.396534288684445,0.0394734512273189,1.0,0.5348602682304017,0.3572356207083347,0.1967234947491724,0.9499594521411876,0.0,0.4432159024963514,0.0155780248199565,0.0583792032532485,0.8566643519026802,0.0103605389184842,0.0178439829222152,0.1246355478585857,0.0215683802248714,0.0060459814369954,0.0348439125682178,0.4879130713927809,0.0,CC(=O)CCc1ccc(OC(C)=O)cc1,2,1.831787236,3038.0000017471934
1899,0.5751421723321382,0.7145985935068628,0.023302123953364,0.3222559309287076,0.4564334360252867,0.0237243870493498,0.0113750194918782,0.012354815148796,0.3411460558621556,0.3712582292468417,0.0095658209163945,1.0,0.6054703285921815,0.3570240241364951,0.2880754493377961,0.9489919202194108,0.0,0.5633835515553853,0.0211418616763348,0.0,0.8558758961436759,0.0207210778369684,0.024487400691387,0.1982620245150264,0.0222338363809502,0.012091962873991,0.0348152309461847,0.4879687195398072,0.1293308698677191,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,3,1.434598407,9199.999994350212
1900,0.4426948605895684,0.7329921731564216,0.0307448682673845,0.283889991186266,0.4676052672693395,0.0706023924964739,0.0111249105205493,0.0511871474278876,0.348888828753956,0.42868661384217,0.0181052058123334,1.0,0.5828968636826736,0.3570854748925219,0.2268810316411666,0.9492069570761033,0.0118500928581839,0.4174287030737861,0.0278946139616745,0.0,0.8569015551732593,0.0315707038590366,0.0374793967658612,0.1818008247707949,0.0612151041700302,0.0165179284674899,0.0348649695648372,0.4878635257832794,0.0,O=C(OCC1CO1)c1cccc(C(=O)OCC2CO2)c1,2,2.444450781,999.9999995254781
1901,0.5911424859608887,0.7051655302818934,0.0129337476988855,0.1180226095009158,0.2754659032859279,0.0,0.1356449237205935,0.0234982376164056,0.3418459691885369,0.2669429769585797,9.134120781371808e-05,1.0,0.7746009468308658,0.3640306090216957,0.1969075384493275,0.8494114477011975,0.0,0.5728748233259628,0.0208221835096352,0.0537990565294276,0.8585997921375854,0.0089724899003046,0.0254882007650125,,,0.0188495046548901,0.1745016910648655,0.4858770330827301,0.3559648502643306,O=NN1CCSC1,2,1.782439546,1950.0000018132325
1902,0.9959614288215196,0.959926027223624,0.0319364991389378,0.1184863442280473,0.5635987994697647,0.0925272298214528,0.135645327849795,0.0521498726098585,0.3488416095286797,0.3972168307059034,0.1135989203084876,1.0,0.631962802733441,0.3575751495789437,0.1951486045901079,0.8493845940326678,0.0744474943827115,0.4244582283098638,0.0380632531743323,0.127246873531657,0.995393670034446,0.1063076003101292,0.0541514511612935,0.2491237289739226,0.1390330967151002,0.0728268789582133,0.1745017063133173,0.4132079063588972,0.0,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.398442631,1999.9999987107826
1903,0.5762346830689642,0.7456536423050779,0.0214137255290088,0.2970254037643717,0.5058814476290399,0.011719501361781,0.0660694655075191,0.0446914187682054,0.3526288661738377,0.3568902403424281,9.134120781371808e-05,1.0,0.6549802628150255,0.3574381529610368,0.2295025972078911,0.95076747334474,0.0,0.3778321162995294,0.0194285303784055,0.1584724791688019,0.8535902013783567,0.034062278533337,0.0455578717704456,0.2047178938619374,0.050296281701591,0.0221647215388346,0.2040105821408827,0.4882210132776231,0.2073452859583764,COc1ccccc1N1CCN(/C(N)=N/c2cc(Cl)cc(Cl)c2)CC1,2,2.8800025330000003,500.000000391271
1904,0.5754505329651176,0.7556709394130492,0.0272293592509748,0.2793111994915773,0.545646116611904,0.0237243870493498,0.0109676602988288,0.0661378430973522,0.3488890642404543,0.3857239662455799,0.0578631915832049,1.0,0.5778073743599142,0.3572408559546723,0.1852335662840628,0.9500453252187908,0.0,0.5298079008732355,0.0247050160737055,0.0821729907465869,0.8558282800290643,0.0305321672648782,0.0477295086174015,0.3143245836316348,0.1105337246057209,0.0247787697705657,0.0348149606363056,0.4879708776054342,0.2172753135562966,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,2,2.4393017880000003,1532.9999985542838
1905,0.5742313337244791,0.7280978746744173,0.0012826857222035,0.3525696870791929,0.435993027848801,0.0,0.0115921729231124,0.0143113477691795,0.3530621008867057,0.3129301520747379,9.134120781371808e-05,1.0,0.4525691322328851,0.3568514272597568,0.2062913198059602,0.948127078375811,0.0,0.4636144642449792,0.001163772202367,0.0865446392749989,0.7127347098016864,0.0157544502136308,0.006698148274603,0.1535993987424602,0.011514283189158,0.0130272794573251,0.0175205834362121,0.5355399607427269,0.0741648257531289,CN(C)c1ccc(/C=C/c2ccccc2)cc1,0,3.65,49.99489659439431
1906,0.442252869359528,0.9365782321301594,0.0147667214315406,0.2583478952058083,0.340581398112223,0.0244962839219488,0.0092640429003032,0.0112589689847476,0.3473508597552345,0.3990276876275315,0.038731355634728,1.0,0.5152304521268286,0.3588274865379303,0.1556474179047399,0.957753202419879,0.0112998879552949,0.5805166966759767,0.013397747885275,0.0,0.855658405617559,0.0122566491390155,0.0112604672274099,0.0238880993846071,,0.0128254634190825,0.0348385430627512,0.4879530411143365,0.0,CC1(C(=O)O)CC=CCC1,2,1.816278478,2140.0000024362835
1907,0.5762105769096559,0.941239350281214,0.0713434549377461,0.0315710415977876,0.5651760001472441,0.0571850000171991,0.1359128690372107,0.0687807457005444,0.3465216928821084,0.4264189360797761,0.0929511225021947,1.0,0.6550698626713349,0.3572121773130753,0.1712741845149795,0.8463980302933246,0.0337314906416927,0.5103293481000509,0.0677394443346922,0.0858951583658691,0.855954256055986,0.0380037056575918,0.0750999244238048,0.3068221985537407,0.1356907061124546,0.0245613770073203,0.1745499656188682,0.4878741316308826,0.2077414725635283,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,3,1.530323521,14999.999988517055
1908,0.4413139187117569,0.936119271099376,0.0349888160889962,0.237705916607961,0.4392019408049233,0.0730607752771648,0.0665454225431523,0.0634601489306554,0.3524256982062403,0.4028592739769633,0.0602782474041725,1.0,0.7276980812268817,0.3613975527578636,0.2392960113047519,0.9701215690768088,0.0470439285923704,0.5306234584542074,0.0317451195201235,0.0,0.8544653453065666,0.0680286386696066,0.0547674289586091,0.0268512759476997,0.108417631455319,0.0285482813839441,0.2040281857862642,0.4881308417886867,0.0,OC[C@@H](O)[C@H]1OC2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,1,2.888641353,400.0000002802707
1909,0.4427266133670371,0.7114776546639798,0.0275817019339258,0.320501053831786,0.3671318528240329,0.0590255832975868,0.0063122421277612,0.032351709997867,0.3488293344077054,0.4191018721031278,0.0190403006249754,1.0,0.5956316366898002,0.3615097677912007,0.1823488877183616,0.9702792639921703,0.0175904584727864,0.405336307580397,0.0250246942404051,0.0,0.8569143332338022,0.0,0.0294544577854525,0.0537025518953995,0.017271424783737,0.0,0.034865224581813,0.4878586847068045,0.0,COC(=O)CC(=O)CC(=O)OC,2,1.569107906,4697.000001874455
1910,0.5769659760157071,0.7078259956367153,0.0198301629090045,0.3031987391461186,0.365664597677613,0.0235816948864559,0.0066792954928673,0.0127756549743119,0.3252512345167148,0.3896131671217496,0.0576803150518898,1.0,0.5664728110288098,0.3612260209387117,0.14440954308543,0.9696226816552186,0.0,0.4098497891615631,0.0179917745730141,0.0561790697707233,0.8565178502031479,0.0,0.0178192231776371,0.031973301987738,,0.0,0.0348392750518291,0.4879542922307996,0.0889449649884653,CCOC(=O)CCCCCC#N,3,1.286,8759.149853000285
1911,0.5959041520974961,0.9378690839592468,0.0295374017696312,0.0208925893504812,0.4544234742243479,0.0341039619379535,0.1429084265221728,0.0304315035882191,0.349014219726721,0.4874964950486811,0.0294397524574623,0.8747557056280548,0.7553205124830774,0.3591683098432114,0.183503715438591,0.8270247170046628,0.0121111973217783,0.3864132002946283,0.0418491047215387,0.0883670760760305,0.8557651419070168,0.0166750357136659,0.0584598265157505,0.0220629595605014,0.0349164124699611,0.0031415841091483,0.1748346416139246,0.4879948993446467,0.1989782879658003,COc1c(OP(=S)(NC(C)C)OC)cnn(C)c1=O,0,4.789,4.995506392271932
1912,0.6024343438267452,0.7587623590432315,0.055638472653853,0.2885958582320315,0.4693442401863507,0.047943282335298,0.0107153219008673,0.0290248302980608,0.3468509031740068,0.5069144823547364,0.0091894783864338,1.0,0.7612533702796,0.3573905598113784,0.3125424478133184,0.9508392035456144,0.0331705080072299,0.3965539294743399,0.0504804152224277,0.0265388823119662,0.9953584486295288,0.0492815911904592,0.0701496606079317,0.1032625332806842,0.0914715244990781,0.0176682851151296,0.0349814837355924,0.4852275401811208,0.324801249729834,O=C1N=NC2COc3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])N12,2,1.878839269,3690.000000573587
1913,0.574842250686108,0.7459427252599166,0.0192284091134028,0.3132644941702734,0.5384165950241085,0.011719501361781,0.0119160477755696,0.0498128300456591,0.3490458158471341,0.407800734112169,0.0197823962175663,1.0,0.550464490449998,0.3564595321936148,0.1978319539753627,0.946304609761506,0.0,0.3821107180028428,0.0174458073669653,0.1938317051377245,0.8556764068757737,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0266992076165813,0.0348071848279992,0.488009026612087,0.1359357437866273,CCOc1ccccc1N1CCN(CCC=Cc2ccc3[nH]c(=O)ccc3c2)CC1,2,2.906901518,500.00000011442984
1914,0.441392213560579,0.728090013566989,0.0067578534808685,0.2855297452754806,0.3996211989773482,0.0118621935246749,0.0112438219803269,0.0064171610508044,0.3418036025571927,0.3198867215812806,0.0489479309358998,1.0,0.4485690670044325,0.3570171700799477,0.1601194043178029,0.948924495975029,0.0,0.5333932758728093,0.0061313553995079,0.0258894014028364,0.8546103999492424,0.0094099417609976,0.0056584862669571,0.1394507763833458,0.0290743092878209,0.0060459814369954,0.0348049609710077,0.4880212300920638,0.0,CC(C=O)Cc1ccc(C(C)C)cc1,2,1.698481861,3810.000002085597
1915,0.6089605677615688,0.7636751944875517,0.0438132187889704,0.3106172357617809,0.5465929341298954,0.0,0.0119634637009908,0.0356681624263163,0.3526658934530983,0.3739142059014115,0.038731355634728,1.0,0.5693070783114946,0.3565303506559121,0.2379636299376862,0.9465565781175764,0.0,0.4904158087579637,0.0397514412456672,0.1033059148562099,0.7360482741813609,0.0604406450624207,0.0537539227673426,0.3661253419637329,0.135836931736086,0.0241183180860422,0.0195483483664756,0.5229658383791046,0.3263928331816893,CCCc1nc2ccnn2c(N)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.136176037,299.9999999836643
1916,0.440043950246338,0.7124983887677679,0.00365407074566,0.3541913599764969,0.3568115699228228,0.011719501361781,0.0111717892481814,0.0072497633910528,0.3523636428663026,0.3332026817932937,0.0103079165089854,1.0,0.4710602384416982,0.3570618677212147,0.1856911349071873,0.949116728060436,0.0,0.3750957831626211,0.0033153140209407,0.0,0.8535869943168573,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347571616663695,0.4882213012292159,0.0,CC=Cc1ccc(OC)cc1,2,1.85071657,2089.999998053601
1917,0.4394217071867325,0.7107032480899145,0.008008867950672,0.309243679323923,0.3385720945021622,0.0126340903972739,0.0109431482121622,0.0119034857091006,0.352709798421431,0.2832573012805324,0.0190403006249754,1.0,0.4704288945375373,0.357247214362367,0.168285433908896,0.9500499575790716,0.0,0.6010676903395211,0.0072663924857671,0.0289035036829259,0.711014228939122,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0347353039867022,0.4883122814987515,0.0,OCCCc1ccccc1,2,1.772430139,2300.000001177029
1918,0.5747862555745409,0.9390944402515444,0.0234446445891644,0.2586602718251947,0.5052457637604941,0.0118621935246749,0.0111919248053375,0.0348567391716326,0.347282955354848,0.3680640839797327,0.0762529319390908,1.0,0.5259917442590815,0.3571278953662209,0.1686488676349973,0.9494748403505704,0.0053748415262029,0.5319228282603563,0.02127116969882,0.1086045767193514,0.8556455650190883,0.0089724899003046,0.0253003294668958,0.189371586396212,0.0418587483055796,0.0123889882138591,0.0348051935358654,0.4880205491135427,0.1474198250680057,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,1,3.008373798,332.99999989355155
1919,0.5742588929191854,0.7477079557001391,0.0152378313109919,0.3304687588885414,0.3878891002761641,0.011719501361781,0.0109830819112771,0.0214985357429196,0.352440007074042,0.3610160879283047,0.0103079165089854,1.0,0.5598285233821829,0.3571685654144056,0.1506069036677786,0.949722065767398,0.0,0.3780102021905819,0.0138251827373789,0.1130835215869652,0.8535891661025667,0.0160413042753415,0.0188109107506632,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.0347571731381154,0.4882211918846291,0.1814175700019095,COc1cc(N)c(C)cc1N(C)C,0,3.783121233,29.700000032025695
1920,0.4423386603503958,0.7399412299322361,0.0177200657178487,0.2962843312217808,0.4613361482695081,0.047020697610018,0.0660692391417132,0.0328120493963403,0.3491123733455161,0.456297306208866,0.0292568759261472,1.0,0.6261547830535112,0.3574575641085953,0.2073304794449014,0.9507420126987752,0.0059250464290919,0.3954128057552361,0.01607729746233,0.0508763043567474,0.8565598276598632,0.0161929921688284,0.0374768968887791,0.111592043226066,0.0316580526978606,0.0052359735152472,0.2040105785083664,0.4879281284054019,0.0,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,2,2.559586971,885.5000001642366
1921,0.4422523220171954,0.7277594399110318,0.0147667214315406,0.3581803828648771,0.2406707098182033,0.0244962839219488,0.0091106825176179,0.0112589689847476,0.3463792544348396,0.4152385135472025,0.0103079165089854,1.0,0.5686047385017109,0.3588616562291287,0.166891816810858,0.9578322905412814,0.0059250464290919,0.5854843282020907,0.013397747885275,0.0243809785274503,0.8556582127982838,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0348385245036115,0.4879530976227413,0.0,C=C(C)C(=O)O,2,1.909646843,1059.9999989092032
1922,0.577400652536961,0.9412037747300608,0.0388843801342069,0.0315782803031646,0.4370771379240923,0.0320171391854806,0.1359126969392702,0.0137847942049751,0.3468823658935664,0.4280472006628047,0.0175316273635084,1.0,0.7490694865245948,0.3574441216732277,0.2408272836279522,0.8463993706495619,0.0099489743934044,0.4467713359071443,0.0382895422136814,0.0514198157113353,0.8572768329528215,0.0219780219780219,0.0447536605512035,0.0970336253435575,0.0215683802248714,0.0146495638513971,0.174549956720793,0.4868985412937193,0.2121545050776531,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,3,1.60530076,6284.999992905463
1923,0.5734067609620908,0.9403034742191904,0.0206021496862566,0.2599985685838428,0.5377796040224588,0.0,0.0660684221551355,6.257541731269304e-05,0.3543467889785833,0.3513710153653507,0.0080816297312128,1.0,0.5464729912669672,0.3566194137509022,0.2901348975687028,0.9469348416941632,0.0053748415262029,0.5869712877722468,0.0186921930281424,0.0,0.6077951410494337,0.0956683173793725,0.0234321497702678,0.5074734480642138,0.2016461190634919,0.0450735595668472,0.2040105847427766,0.5357253993197083,0.0759373166082743,Nc1ccc(C2(c3ccc(N)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl,3,1.824539472,6251.000002615471
1924,0.5736067251494166,0.7109964127262091,0.0195292860112037,0.3218072786316258,0.3981419379414462,0.0244962839219488,0.0111568340637647,0.0244909616704864,0.3491375359864402,0.3573867486367733,9.134120781371808e-05,1.0,0.5805189942685842,0.3570775129144068,0.1970592242770588,0.949216637523486,0.0,0.5562426634138351,0.0177187909699897,0.0552128314652652,0.8556434576831248,0.0063445084526332,0.0179901190249914,0.0911322042974847,0.0048356959214902,0.0069812980203296,0.0348063890297464,0.4880122869650285,0.0873039663230857,O=C(C=Cc1ccccc1)NCCO,2,1.80443477,3000.0000021739
1925,0.4411625872834535,0.7055665235758617,0.0182703537283002,0.2909572904868294,0.4990507393280657,0.0585975068089051,0.0067593919106077,0.0528523521083845,0.3524254231372969,0.3567667517014873,0.1353164410582072,1.0,0.4763577127225307,0.3613932037644822,0.1023098255843571,0.9703155033170404,0.0,0.5043232944468903,0.0165765701047035,0.1156140147317037,0.8543986615709014,0.0,0.0332159205859822,0.0837029807218528,0.0036267719411177,0.0,0.034810027356348,0.4881014161876331,0.0,CCCCCCOC(COCC(OCC)OCCCCCC)OCC,2,2.178,2406.407139172826
1926,0.5735992296580974,0.9349709864905597,0.0127714325303351,0.269607431124332,0.2930570363628806,0.0126340903972739,0.0067804843171798,0.0241186987287112,0.3524221837061257,0.252863781657087,0.0389142321660431,1.0,0.5070753432179701,0.36105385612182,0.0827229473008556,0.9688114103383182,0.0,0.6432931782917994,0.0115874355704818,0.0528631719455289,0.711014039283001,0.0,0.0119686973994923,,,0.0,0.0347353015410935,0.4883122482989276,0.1489548473808845,CC(C)(C)NCCO,2,1.859382951,1620.0000016901429
1927,0.4394281468018985,0.7399255165477376,0.008008867950672,0.3013145997921453,0.4109958038183787,0.0126340903972739,0.0112026963629209,0.0052246875684245,0.3526355144968037,0.3301876510640094,0.0773713700616424,1.0,0.4353841900332044,0.3570282966811606,0.1384816469775592,0.948937441011153,0.0,0.602952932543217,0.0072663924857671,0.0,0.7122065995995737,0.0161929921688284,0.0058758352601069,0.1147965251736925,0.0239506741958061,0.0052359735152472,0.0347353999803381,0.4883121918452108,0.0,CCCCCCCc1ccc(C)cc1O,2,1.79342219,3319.9999970561835
1928,0.5736703588329994,0.7521075271343142,0.02182149290366,0.2877081977174145,0.415510402293509,0.0118621935246749,0.0660690633661793,0.0121416615456344,0.3491355734591798,0.3752713767490384,0.0279555612722805,1.0,0.7116829072475819,0.357235755426687,0.261396206048099,0.9497556626406276,0.0,0.5568348165161827,0.0197984949982938,0.0507703348022055,0.8556466048728284,0.0319128007235657,0.0298277809471599,0.1150650457147121,0.0880956398061558,0.0188011780601587,0.2040105744046446,0.4880207858698953,0.1543545744672248,Nc1c(Cl)cc(C(=O)NC2CC2)cc1Cl,1,3.158910337,169.999999900896
1929,0.574222852406612,0.9364427647707598,0.0166313664165957,0.2670538932561264,0.5907659180924267,0.0353011962482369,0.0118573704812542,0.0613613442564622,0.3252430999380949,0.398650762062079,0.1629162356251402,1.0,0.4975445394952605,0.356586186349988,0.1526807122373413,0.9468296014984622,0.0055595223406923,0.3873546508417194,0.0150895278461234,0.085352973795941,0.8566358637606916,0.0457920326248241,0.0342325845308285,0.4009156982203323,0.1857803191439183,0.0331220276050098,0.0348414813542585,0.4879392311064344,0.0691158399683833,C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc(C(C)C(C)CCCCC)cc1OC2(C)C,1,3.625480247,129.9999998572363
1930,0.5747615953125547,0.7647486826643727,0.0111878699103307,0.2706341287531748,0.5011466609138687,0.011719501361781,0.0118759745296574,0.0370892271929844,0.3526522649325311,0.359676501046879,0.0678968903530616,1.0,0.5002266331475188,0.3564890028883141,0.1598560070905096,0.9463493038543754,0.0,0.3751607758667268,0.0101506797650904,0.1585023582939297,0.8535880110311128,0.0693604043158891,0.020582595302269,0.2666013589701392,0.1221972919005794,0.0416115529822544,0.0347572013903773,0.4882211106453353,0.1119715098688871,COc1cc(C)c2[nH]c(C)c(CCN3CC4CCC(CC4)C3)c2c1,2,2.61788717,787.000000553974
1931,0.581575898012143,0.9385748716216016,0.0478631801896316,0.0169419097726229,0.4005932326922155,0.0543330440141998,0.209370415827556,0.0328089671106725,0.3471799588713102,,9.134120781371808e-05,1.0,0.7775970118539306,0.357435350291037,0.2742514088419716,0.755650497986282,0.0346253526844302,,0.0434259442179558,0.0,0.995201145413392,0.0124260028731327,0.0477975118937757,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.5475430060448978,0.4852843818017055,0.0898848663014647,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,1,3.512,80.91272778589516
1932,0.602408731042477,0.7594710897458988,0.0248817276668184,0.1184598487284002,0.4464851424211761,0.0118621935246749,0.1356451629071172,0.0473225848650626,0.3491084685912806,0.3836818911139669,0.0372313986579358,1.0,0.6721987951855328,0.3603772697236344,0.1869433118274692,0.849396432028035,0.0,0.4766334737821017,0.0316625060613135,0.0537990565294276,0.855652925779416,0.0515156223670776,0.0466200775749855,0.0685876187850858,0.0311069871115477,0.0480314220588154,0.1745016975454877,0.4880205435218885,0.3561429088098498,Cc1nc2n(c1CN=NC(=O)CN(C)C)CCS2,2,2.427093184,999.9999994826813
1933,0.4410176285591238,0.9378653543196748,0.0109622122369801,0.0212421660398442,0.4448483406634463,0.0335766908642588,0.4200408191690374,0.0134201716986649,0.3516094547316056,0.4690521430630213,0.0205244918101572,0.8712258871219836,0.8340898892897197,0.3574571022026786,0.2934132735402278,0.82698880287499,0.006668792743928,0.4502682998679326,0.0249959591242973,0.0938096898198714,0.8541193150815428,0.0181055276248427,0.0505173833482255,0.0748534228538246,0.0479013483916122,0.0045344860777466,0.9999563737589168,0.4882696932468415,0.0,CCOP(=S)(OCC)Oc1cc(Cl)c(I)cc1Cl,1,3.498363729,140.00000014511633
1934,0.5740441375832412,0.7127467025434988,0.0012826857222035,0.2907878493403405,0.4463221746458945,0.0,0.0660245986374948,0.0175758247248988,0.3527087516056829,0.2963065047519855,0.0194060536876056,1.0,0.5093873067214013,0.3572708246293468,0.2091372441375417,0.9501770501053268,0.0,0.5502522248513095,0.001163772202367,0.1116187450956113,0.7118652437964361,0.0126890169052664,0.0130927225222437,0.125433001820018,0.0036267719411177,0.0139625960406593,0.2040017842589564,0.535584955320188,0.0770289431399349,ClCCN(Cc1ccccc1)Cc1ccccc1,2,2.034394471,2399.999998634713
1935,0.442366311263783,0.7098798871475562,0.0171697777073972,0.32713930665489,0.2930087862351803,0.0354438884111308,0.0060451928010359,0.0191302406078036,0.3472862255560932,0.4085248415774231,0.0197823962175663,1.0,0.5756459485876599,0.3617311016804006,0.1610993928089532,0.9713718352510202,0.0059250464290919,0.4060451787032358,0.0155780248199565,0.0,0.8565733622400873,0.0,0.0173646043079087,0.0258174941318504,0.0072535438822354,0.0,0.0348450852412664,0.4879100571127688,0.0,COC(=O)CC(C)=O,2,1.585028954,3018.999997797342
1936,0.4427023146576456,0.7283046187947931,0.0362912963439497,0.3264054659689315,0.3152030065407961,0.0608547613685726,0.0059286465412167,0.0283015583526103,0.3467806630119416,0.4748918615647681,0.0095658209163945,1.0,0.6143820555231136,0.3618220863785655,0.2429808226538125,0.971595751019625,0.0239636735109818,0.5489359083190513,0.0329268511700579,0.0,0.8561131262571217,0.0,0.0280653872479735,0.0307370380080616,0.0239506741958061,0.0,0.0348634899076712,0.4878634050745485,0.0,O=C(O)CC(=O)C(=O)O,3,1.120807466,10000.00000447229
1937,0.4403207296749072,0.7517595010480447,0.0153170094419921,0.3306669365994138,0.3577017321584149,0.0360730931208359,0.01069857598648,0.0195990635159048,0.3524455969925592,0.4176287787753143,9.134120781371808e-05,1.0,0.5615977080979124,0.3574346239326346,0.1904348417674872,0.9508396872762248,0.0,0.3803195428760498,0.0138970205276485,0.0,0.8537583964824568,0.0144410045370474,0.0183914689594005,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347726004393794,0.4881716524209477,0.0,COc1cccc(OC)c1O,2,2.447623098,549.9999996964208
1938,0.6024078094413226,0.940070654075406,0.0416635325323145,0.030339723331762,0.5191328945944076,0.0330073162949964,0.1359638499790377,0.0384118419339329,0.3465241630123888,0.4403493107792041,9.134120781371808e-05,1.0,0.8017642569668895,0.3574215914245541,0.2845371099913078,0.8451483271033574,0.0146511233549454,0.4760285456426404,0.0408110486521434,0.135222136933881,0.9952018291683408,0.0418032666046092,0.0697355446703469,0.1784249092234468,0.0663310963986106,0.0403841512524415,0.2040105888730815,0.4852859406702495,0.1933668706149139,O=[N+]([O-])c1cc(Cl)c(/N=N/c2ccc(N3CCS(=O)(=O)CC3)cc2)c(Cl)c1,2,2.128,3197.022654182326
1939,0.5771750673872387,0.9382350576410052,0.193115461509531,0.1138663008785203,0.7557626074857788,0.181649695070225,0.1360584721619305,0.1931938913272747,0.3470153994928448,0.4572063978693092,0.291522378395179,1.0,0.7137746457584853,0.3573538413331627,0.2211519872499912,0.8449795141139095,0.1656968297672335,0.4207098325314519,0.2364002083295916,0.1436519567914047,0.8574798876333819,0.1479210782462699,0.2424025149842642,0.0,0.0,0.1171145319171218,0.1745559073455904,0.4878788008019641,0.2088192742793416,CCC1=NC(=O)C(C(C)O)NC(=O)c2csc(n2)C23CCC(c4nc(C(N)=O)cs4)NC2c2csc(n2)C(NC(=S)c2csc(n2)C(C(C)(O)C(C)O)NC(=O)C2CSC1=N2)C(C)OC(=O)c1cc(C(C)O)c2c(n1)C(O)C(C=C2)NC(C(C)C)C(=O)NC(C)C(=O)N=C(C)C(=O)NC(C)C(=O)N3,2,2.582873498,4000.000002671111
1940,0.5743108205873189,0.737315758401303,0.088386547635543,0.2674904553501948,0.6151145345311447,0.1090754323398713,0.0079563199781513,0.0943194405438041,0.3470430824504955,0.4049004563216641,0.2224362359046525,1.0,0.5774986502865564,0.3607323110134879,0.1320340149261098,0.9671008859750586,0.0842276414888523,0.5494277287488216,0.0801925252779223,0.0280895348853616,0.8565322776665462,0.0,0.0854304873330668,0.1871940010780403,0.3450232154481576,0.0,0.0348803853135423,0.4878853229671384,0.1302554917036237,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C,2,2.292195291,3500.0000016066906
1941,0.5761586336090281,0.9369397370982008,0.0195649161701538,0.2601991445517728,0.49531134837208,0.0343675026457437,0.0115333293879248,0.0230752137377769,0.3544799991101297,0.3947451838227599,0.038721232945992,1.0,0.5897556710369857,0.3567641449087324,0.2076529421862569,0.9476568726899792,0.0057442031551818,0.3764069268852827,0.017751117975611,0.10147206110012,0.8558018925955904,0.0605364179175033,0.0344580475650182,0.1339696922956547,0.0274166778706938,0.0271154459329929,0.0348146229578378,0.4879882146073332,0.1139322299910229,CC1(C)COC(Cn2ccnc2)(c2cc3ccccc3o2)OC1,2,2.494667927,1000.0000006070154
1942,0.5741484194450222,0.7480050474586267,0.0184524634296007,0.2981339673284098,0.4914514861752999,0.0354438884111308,0.0660274807758013,0.0256834351528663,0.3488846875122869,0.4121895734994403,9.134120781371808e-05,1.0,0.6280555268350967,0.3570180335344073,0.2731494884836418,0.948834770305297,0.0,0.3940418756185829,0.0167417970223235,0.0771434024410775,0.85585648015537,0.0403180107463269,0.0314970804213207,0.2533051251986664,0.074023142222144,0.0147943527647871,0.2040017873802702,0.4879711635414142,0.0579920360250633,CN1C(=O)COc2cc(C(=O)C=Cc3ccc(Cl)cc3)ccc21,2,1.971497182,3499.999998084707
1943,0.1787513930314763,0.739937699434469,0.0,0.2286448834118089,0.3402484215766753,0.0,0.2092160957747769,6.257541731269304e-05,0.3418354922529458,0.314654589546366,9.134120781371808e-05,1.0,0.5477532620785761,0.3570810995876725,0.3372644902373203,0.948602431642355,0.0,0.6036731929517631,0.0,0.0391341227807412,0.5936215545155534,0.0161929921688284,0.0116710754691667,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.5909052742036022,0.7855229072663636,0.0,C=Cc1cc(Br)ccc1Br,3,1.617010621,6326.9999947165925
1944,0.5758257883470119,0.7518264173358942,0.0176963122785486,0.3096269791798878,0.4462204264129741,0.0118621935246749,0.0112108492261224,0.0307521075603069,0.3491181566764409,0.4166883713505333,0.0394734512273189,1.0,0.5685291446011804,0.3569953392960681,0.1769801174696403,0.9488619767870644,0.0,0.4790620950316578,0.0160557461252491,0.1124340406778354,0.8556564311346723,0.0277486717965912,0.0262616631535691,0.1098577222805025,0.0596824975372054,0.0301384163955,0.0348052308696192,0.4880204147207514,0.2131084299348896,Cc1cccc(C)c1NC(=O)N=C1CCCN1C,2,2.470665485,830.0000008011608
1945,0.4413980566680002,0.7534691729541196,0.0067578534808685,0.3034472694728072,0.3725179704056648,0.0118621935246749,0.0102524181780736,0.0059087712177403,0.34914349917784,0.3168568516738775,0.0773713700616424,1.0,0.4428655862089076,0.3581689027661923,0.1328862608143502,0.9545017549263533,0.0,0.5256606057423195,0.0061313553995079,0.0280895348853616,0.855641771608377,0.0246523367723394,0.0058525931043503,0.0980759449192406,0.0345428495674741,0.0287761443656685,0.0348050395121371,0.4880211918060542,0.0,CCCCCC1=C(C)CCC1=O,2,1.822858216,2499.9999995982416
1946,0.5736078808671425,0.7310101321596335,0.0250361250222688,0.1139657794808967,0.4553496452722843,0.0355865805740247,0.135890589390903,0.0336061328632815,0.3488814153308335,0.3688447467772305,0.0364443961853925,1.0,0.722921841835785,0.359151554690245,0.2635222723529646,0.8450016195462867,0.0112080570150133,0.5432542291579441,0.0510335662075034,0.0251673370741379,0.8559898848693693,0.0240619564130122,0.0439979864475879,0.0955723196844564,0.076442660709053,0.047771579093448,0.1745242548369898,0.487971093942149,0.0659605543222735,CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O,3,1.623856877,7500.0000079575775
1947,0.4394282809069656,0.936584407572218,0.008008867950672,0.2648219311271615,0.4247650884146374,0.0126340903972739,0.0116288577155106,0.0052246875684245,0.3524264102428379,0.3339380292402487,0.0875879453628142,1.0,0.4309371199256104,0.3567076554581239,0.1352032304151124,0.9473715747453484,0.0,0.5901408219660359,0.0072663924857671,0.0,0.712231427891566,0.0146520146520146,0.0058859547233763,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.034735403059852,0.4883121826993137,0.0,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,2,1.805935654,3445.0000001810977
1948,0.5742228879752866,0.7109676835615282,0.0616322571705694,0.309778256898412,0.4678984421144818,0.0979851356877953,0.005077405579019,0.094450618635331,0.3468280985218973,0.423050357732278,0.0095658209163945,1.0,0.6696376784585254,0.3626648954052885,0.1714351261089094,0.9767248521645314,0.0496851093894101,0.5648038198494979,0.0559185359458342,0.0572634389105794,0.8561872431081186,0.0,0.059595452701446,0.0987196832798934,0.0137083389353469,0.0,0.0348926060503125,0.4878636933253067,0.1296943818796519,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,2,2.281985894,1599.9999995900314
1949,0.5751697213841729,0.7438235970408738,0.0309071834359349,0.3368722916395866,0.3614837019612165,0.0109284999221816,0.0107312628080276,0.0051008047451051,0.3544958691563608,0.4052010325031158,9.134120781371808e-05,1.0,0.6711374319941064,0.3573625290240544,0.2374332288276847,0.9506741374479564,0.0,0.4121319503404296,0.0280418814317271,0.024880933399369,0.855737849212465,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.0348073586953072,0.4880123820324455,0.3157648575299479,Nc1ccc2oc(N)nc2c1,2,2.1736319930000003,1000.0000000009512
1950,0.4423783130709182,0.7410771042466193,0.0548110611849007,0.2603752640258745,0.3831097152510814,0.0876667359083184,0.0065290085873025,0.0684299611114313,0.3472620518222039,0.4429702175245832,0.0361190704168532,1.0,0.59100210159718,0.3613543707512875,0.1495964441622352,0.9697677733081744,0.0367177786685314,0.5875786213773432,0.0497297103141107,0.0,0.8556562640018976,0.0,0.0397611331129615,0.0247752386431558,0.0823457121221682,0.0,0.0348496912383025,0.4879147761934906,0.0,O=C(O)C(O)C(O)C(O)C(O)CO,3,1.276402029,10380.000006706301
1951,0.5736084481547634,0.9352186203245054,0.0115204180605316,0.2714328243626974,0.4233248852888763,0.0118621935246749,0.0660691409756991,0.0116332717125703,0.3253790650058806,0.3712281917832213,0.0286976568648714,1.0,0.6539260743133126,0.3564404559435331,0.2665675479829379,0.9461228145026932,0.005497857406268,0.5463271045692603,0.0104523984842226,0.0682843501770841,0.8556467291443854,0.0154168328399009,0.0240577988170221,0.0967316521842524,0.0426752498792811,0.0052359735152472,0.2040105750936635,0.4880208236894412,0.0765503008121521,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,3,1.592222541,6549.999995466153
1952,0.5736152972823356,0.7404060112362727,0.0182782715414002,0.2651955707780581,0.3620439320990506,0.0237243870493498,0.0092006170997683,0.0120055346543455,0.3489248899867134,0.3691851675536612,0.0190403006249754,1.0,0.6217239213011533,0.3588809551380914,0.2091682970870703,0.9580147690242306,0.0,0.5504314773342023,0.0165837538837305,0.0,0.8558251998769217,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.0323222110505625,0.0348149478334696,0.4879716182367954,0.1132846516610398,O=C1NC(=O)C2CC=CCC12,3,1.383501749,6251.000007124343
1953,0.4429315956594926,0.7094131482774716,0.0171697777073972,0.3808458184901367,0.2680811909648863,0.0354438884111308,0.0041391841639125,0.012131138249959,0.3468741627618046,0.4079634295590744,0.0205244918101572,1.0,0.5947473808084303,0.363520400478677,0.1764063081929579,0.9798306206804592,0.0118500928581839,0.4754658142016276,0.0155780248199565,0.0605793367357737,0.8573295315243263,0.0,0.0173885792514852,,0.0072535438822354,0.0,0.0348666643419873,0.4879426025243637,0.0,CC(=O)OC(C)=O,2,2.2096384,630.0000004432801
1954,0.9965253083978542,0.938036439546308,0.0423484233654664,0.2628267623054697,0.5719985570043007,0.1150516435095219,0.0660276239074146,0.0624625669391853,0.3488489813841958,0.5837309937203784,0.0272188704512507,1.0,0.7854250979915235,0.3570658221985594,0.2727231458920821,0.9490705311027078,0.0422220085400003,0.408842758957778,0.0384224421256801,0.0744010843886242,0.9966278899237528,0.0801844503334169,0.0880376296650152,0.2573810808624462,0.1205983632310326,0.0385690363234168,0.2040017931840173,0.4131876569289241,0.1143699335629053,COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,2,2.810279419,816.9999997955495
1955,0.5751317835587002,0.7647802790502306,0.0122211445198836,0.2980394869918555,0.4948754224626227,0.0,0.0660274795839866,0.0435574378557857,0.3545089498104509,0.3814387164105393,9.134120781371808e-05,1.0,0.581815413990993,0.3563334246182073,0.2267143036673356,0.945809158517719,0.0,0.4890701931779526,0.0110881629281083,0.1593300044490353,0.7174970886367765,0.0382264074603115,0.0343587400164398,0.2565068799190509,0.0922620458151099,0.0221647215388346,0.2040017872518156,0.5353459788336349,0.2329186920007971,CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1,3.114649521,251.00000015633012
1956,0.4399257785825363,0.760174340667213,0.00365407074566,0.2832326485584192,0.3826760094892776,0.011719501361781,0.0663543589357888,0.0062329837249247,0.3523852238691298,0.3980764392744529,0.0295314241124171,1.0,0.6921925016583689,0.3588915377376764,0.3280883701087387,0.9569699140291208,0.0,0.3948523734574175,0.0033153140209407,0.0,0.8537200066882094,0.0,0.0348230252913471,,0.0701041921780055,0.0,0.2040388584627537,0.4882403796614005,0.0,CC(C)OC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,2,2.371139641,1209.9999987509657
1957,0.574984295075698,0.7479221375128837,0.0169639145667966,0.1083264089014121,0.4187517099076802,0.0,0.1361237167858449,0.0101390340728975,0.3490567707728331,0.443651828451552,0.0103079165089854,1.0,0.7331529768533754,0.3571285053501607,0.3471945808246308,0.8420979522498654,0.0,0.523952203554485,0.0356782385373825,0.0,0.855643323484223,0.0513550745428442,0.0332466601718551,0.0911322042974847,0.0837562387264724,0.0611193396725697,0.174531230324806,0.4880209965511354,0.1735416522600263,Cc1ccc2nc3sc(=O)sc3nc2c1,2,2.2084135540000003,1450.0000005935613
1958,0.5815847469660433,0.7295935332486461,0.0299807993032324,0.3483156977540173,0.3724783011076846,0.0250640900135946,0.0109119396080941,0.016585657845715,0.3473531735106606,0.4215950655473354,9.134120781371808e-05,1.0,0.7175033863065343,0.3572429260667452,0.2591362409715055,0.9500891265190452,0.0048868076169572,0.5243974341448336,0.0272013792855731,0.0530777646239325,0.9952009001391204,0.0094099417609976,0.0299633407287004,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349595229331513,0.4852873835383451,0.2024397184835391,O=[N+]([O-])c1ccc(/C=N/O)cc1,1,2.965,180.07928178782672
1959,0.5820913515250579,0.7657395335441439,0.0579940220511094,0.319297125058776,0.4941261471721248,0.0484045746979381,0.0121548257452251,0.0208394756810996,0.3468505119443282,0.4807578405510969,9.134120781371808e-05,1.0,0.702600865076503,0.3566745871844932,0.3469031059721291,0.9472970235804464,0.0316912238217274,0.523812519948381,0.0526175894829474,0.1526328934242219,0.9955152204726369,0.0638320205652377,0.0604259753215505,0.2091397794337721,0.1820641288588693,0.0277290588446685,0.0349995217325598,0.4852275358591551,0.1654566870115034,O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-],3,1.502508421,9909.999995415776
1960,0.5749893645554749,0.746616485955167,0.0369009679526514,0.3304649768504211,0.5256019346819812,0.0354438884111308,0.0112027196936008,0.0292691812836705,0.3488888777971166,0.3957212578318021,0.0194060536876056,1.0,0.6222428182157566,0.3570713283437736,0.235421809270577,0.949123535132728,0.0,0.3763734229666901,0.0334800021551336,0.1900409290141513,0.8558514262594402,0.0238257151526781,0.0448825787675988,0.2597939026931389,0.0893532491936562,0.0160513539023063,0.0348180685215636,0.4879708781114966,0.1795466884802973,COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1,2,2.098546821,2999.9999973758336
1961,0.4394257154193286,0.9351995349959168,0.008008867950672,0.2668633298486176,0.2707471917108931,0.0126340903972739,0.0087654235129785,0.0108867060429725,0.3418214475473191,0.2657019206120415,0.038263808228407,1.0,0.4549299252087643,0.3592260509876352,0.1050752565993125,0.9596728180017736,0.0055595223406923,0.6622238571346574,0.0072663924857671,0.0,0.7121619918168156,0.0,0.0055713120881839,,,0.0,0.0347353586152988,0.4883123046378553,0.0,C=CC(C)(O)CC,2,2.155600612,699.9999997383383
1962,0.5744904448003256,0.9356491133015156,0.016017735901344,0.2527661008235156,0.5083136690438519,0.0363596746279318,0.0109276939736159,0.0481242138585549,0.35242546681471,0.3766614967053177,0.1147100698346902,1.0,0.4666348440318188,0.3572734827986183,0.1179636426560467,0.9501844496145678,0.0,0.5342435695352126,0.0145327849715342,0.024338748829441,0.7111697596428231,0.0063445084526332,0.0193333238798092,0.0671235778720966,,0.0069812980203296,0.0347445966926793,0.4882608549198954,0.0570566114713811,CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1,2,2.686748254,749.9999999116436
1963,0.5738847966899956,0.7433803336170131,0.1061659969516419,0.2558320088719755,0.5493341673027308,0.1100484574334937,0.0073574560207499,0.1256786110035504,0.3524456211000298,0.374041185354408,0.1453197626093343,1.0,0.6412302538557196,0.3607122429426224,0.1341147589353195,0.966969533031336,0.0915025250976074,0.5181586852676365,0.0963237010829546,0.0814948914008186,0.8544326186182443,0.0518808015858264,0.0859200574739318,0.1561774267623193,0.3263256714425274,0.022554550327685,0.0348335849599535,0.4881013756435552,0.1724221931154287,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,3,1.794738931,7499.99999762551
1964,0.4412747590542605,0.7403253616665043,0.0219244244739602,0.2986297129829218,0.4725970460319593,0.0703170081706861,0.0107058589574218,0.0466819438007724,0.352666234555594,0.4557318961102052,0.0298059722986869,1.0,0.5537913073647818,0.3574376369038037,0.1661706632309319,0.9508649856650184,0.0,0.408652788314583,0.0198918841256442,0.0554423859948921,0.8546711338417672,0.0272792281255062,0.0399150010764713,0.1138728344787534,0.0349164124699611,0.0126407582727362,0.0348171166401896,0.4881025011797435,0.0,CCOCCOCCOC(C)Oc1ccc2c(c1)OCO2,2,1.930636162,3500.0000037502996
1965,0.443164891323758,0.9391672298470086,0.0317860606900374,0.0295686405291351,0.4317285086597227,0.0785499787354788,0.1358073318883361,0.0277945476461452,0.349024629198425,0.5709560900369905,0.0205244918101572,0.657182407232675,0.654831438820869,0.36040013817065,0.15789039946481,0.8681690193817854,0.0207636128762337,0.4791853178083036,0.0358865681291643,0.0622072743309023,0.8554457546233869,0.0,0.0580156685752347,0.0064543735329626,,0.0,0.1650909254925585,0.4879536360975597,0.0,C=C(OP(=O)(OCC)OCC)P(=O)(OC)OC,1,3.221607185,172.99999983678282
1966,0.4431462211642039,0.9404225578749984,0.0306854846691343,0.0301955709370357,0.4074465653031009,0.0533725465029318,0.136005912461687,0.0526075063736652,0.3462957584316694,0.4100002268073672,9.134120781371808e-05,1.0,0.7828725550279084,0.3641041718486621,0.2212990889929534,0.8450935631409883,0.0313183923224458,0.5152264641193016,0.0338607424435624,0.0514471734594843,0.8553773882480102,0.0,0.0550953141657514,,,0.0,0.2040105824634255,0.4878888311370165,0.0,O=S(=O)(CCCl)COCS(=O)(=O)CCCl,1,3.250647953,167.99999995658123
1967,0.5731418566937727,0.9409522592341232,0.0238167818048654,0.0312960091600991,0.3398833024598953,0.0208265225705754,0.1359207408432199,0.0138790842774894,0.3458206768007642,0.3930904883320565,0.0552104790712392,1.0,0.6510485838928564,0.3608124043669475,0.1403690682835421,0.8463714838187774,0.0099489743934044,0.5372615079134699,0.024618810725382,0.0,0.8550177662587239,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0222143542724669,0.1745509637552165,0.4879909183161801,0.1054675332796525,NS(=O)(=O)C1CCCCC1,1,3.30974192,80.00000000162873
1968,0.5911846858888168,0.7268746242840138,0.0233456719254141,0.3424796643437664,0.3154004750684419,0.0235816948864559,0.0039043555071878,0.0250887597067604,0.3418056972529354,0.4805183484485589,0.0103079165089854,1.0,0.7044542391122254,0.3637456741479613,0.1573114346143252,0.98169328972357,0.006048062309157,0.4303219010118655,0.021181372460983,0.0308318529378149,0.8586391210330097,0.0,0.0305132834703502,0.0064543735329626,,0.0,0.0349032429299185,0.4858757325933823,0.2682712467324208,CCOC(=O)N(C)N=O,1,2.865692773,179.99999990973413
1969,0.5739686483705044,0.938978325996492,0.0153486806943922,0.0300093552650402,0.3974953861602071,0.0336788742236962,0.1357341391482959,0.0246946201018974,0.3515861128708497,0.5133197294030665,0.0307410671113289,0.8543671913602032,0.6956255237782285,0.3607341871934774,0.1530604963527568,0.8699374072211191,0.0076890528130231,0.4555967317601931,0.0174493992564788,0.0814786027649354,0.8546334191349911,0.0,0.0389937217532764,,,0.0,0.2040017852280919,0.488126094005244,0.0940969732739828,CCOP(=O)(O/C=C/Cl)N(CC)CC,1,3.502,76.06691188441538
1970,0.5736806350199586,0.9351974562148048,0.0365882143352006,0.2586126624112397,0.4434768010440575,0.0363584774466237,0.0082645884169587,0.0294456616228747,0.3472371790450247,0.3947750845928721,0.0952018913562526,1.0,0.5713270934464614,0.3598170269105228,0.1313661231617021,0.9626342789227432,0.0119220905913562,0.5534173413380252,0.0331962428835688,0.0545211208581261,0.8558248142719899,0.0171752618554188,0.0295706293807327,0.1023900706752865,0.0316580526978606,0.0157079205457417,0.034843121452318,0.4879123476722464,0.1307047460205789,CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1,2,2.253490508,1429.999998920227
1971,0.5736087815167765,0.7396499990849054,0.0115204180605316,0.2825913165235242,0.423003485482874,0.0118621935246749,0.066027360284651,0.006034055035829,0.349094603503454,0.3417627914526631,0.0496900265284907,1.0,0.5708779763167574,0.3572068015076127,0.1798138624447319,0.9497382732337348,0.0,0.5516519176548226,0.0104523984842226,0.0727431354760271,0.8556434521458501,0.0161929921688284,0.0183509711581501,0.1183403388876287,0.0534730385728846,0.0052359735152472,0.2040017845529536,0.4880208220749128,0.0785622113473966,CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1,3,1.672181194,5099.999998769992
1972,0.4399804732082562,0.524776932518313,0.011662938696332,0.3001522467143387,0.4743779975749508,0.0243535917590549,0.0089539951814351,0.0252610819904528,0.3524254231372971,0.2856066084923546,0.1429506324291177,1.0,0.4264165177321695,0.359137199801145,0.1010859028750362,0.9592940039405954,0.0,0.4963426452481697,0.0105817065067078,0.0289035036829259,0.8532396751746889,0.0,0.0121957006040424,,,0.0,0.0347571691071102,0.4882129056781341,0.0,CCCCCCCCC=CCCCCCCCCOCCO,3,1.494859401,10001.000009248804
1973,0.5765500604534595,0.9364605993261492,0.0246283576476177,0.0948151993645637,0.4706048480837081,0.0356930943030305,0.1390480897129574,0.0505690063429008,0.3488911322163725,0.4921217103615586,0.0651835051695329,1.0,0.7139957427097068,0.3611224164738052,0.1895428633791798,0.8356139302540565,0.0107598884059099,0.5270465012114425,0.0496075860706524,0.1304653287627848,0.8569025825388099,0.0557994787750089,0.0584410990706779,,0.0140064392381388,0.0574534833560099,0.1753681855705717,0.487665361419211,0.1848301473070422,CN(SSC(C)(C)C)C(=O)O/N=C1/SC(C)(C)C(=O)N1C,1,3.07,299.1911920508614
1974,0.5747124304653719,0.7107266751989473,0.005103030542964,0.3592840830837493,0.2985561108916494,0.0,0.0102892620726686,0.0051008047451051,0.3418446365071382,0.3107570674912869,9.134120781371808e-05,1.0,0.5014019070201389,0.3578086473636253,0.2211931502500199,0.9529090371965664,0.0,0.5365922190214045,0.0046299455828738,0.0542193706370654,0.7136258014793881,0.0063445084526332,0.0065977224099183,0.0489150044517883,,0.0054076901935295,0.0175673216552577,0.5354242666110967,0.1552373416923531,C=Cc1ccncc1,1,2.92485796,124.99999990627032
1975,0.5749827842223436,0.7555480161766228,0.0196916011797541,0.316309319718006,0.5235050534698538,0.0237243870493498,0.0117487704232819,0.0293486333667125,0.3489242325067528,0.398158322654777,0.0095658209163945,1.0,0.5554107975934304,0.3569096503812271,0.2802371081499638,0.9484005300371636,0.0,0.5252546669351907,0.0178660584400423,0.0524282837148027,0.855850950182954,0.0770170592750533,0.0263856403378165,0.4060516490090868,0.1691058153182458,0.034431811766226,0.0348150445618173,0.4879716171930638,0.1006688470479202,O=C1c2ccccc2C(=O)N1CC1=Nc2ccccc2Cc2ccccc21,2,2.107536683,2750.9999970213134
1976,0.441398302250086,0.7090874261224359,0.0067578534808685,0.2789215966272718,0.4288690085736122,0.0118621935246749,0.0077540505258876,0.0059087712177403,0.3491481691678331,0.2890224403902743,0.1334761527205368,1.0,0.4133866968209212,0.3605246084361224,0.1090174667695678,0.9659637066189982,0.0,0.5203079561294275,0.0061313553995079,0.0561790697707233,0.855637165836187,0.0,0.0058391340172092,0.0953693658595209,0.0072535438822354,0.0,0.0348050506986071,0.4880211528329842,0.0,CC1CCCCCCCCCCCCC(=O)C1,3,1.502272312,7500.000006778277
1977,0.5747149716425051,0.7501903321835286,0.0346364734060452,0.3268748419685545,0.4011145319196284,0.0489925678438977,0.0101605353690507,0.0274935918799751,0.3468489607838195,0.4562014619298319,0.0197823962175663,1.0,0.6604829943919595,0.3579253226580724,0.2318757786159702,0.953498936331028,0.0175018037534997,0.5501974729192427,0.0314254413534239,0.0271096853185327,0.8558378766190022,0.0111366982474116,0.0294541153925927,0.0856104969601908,0.0737783374074686,0.0040557676451471,0.0348563558531396,0.4878636897697588,0.0903792494983133,CCc1cnc(C(=O)O)c(C(=O)O)c1,2,1.764988409,3353.000003458418
1978,0.4422716251819183,0.9379362087129304,0.0104119242265286,0.2565385893744677,0.4639368307387533,0.0235816948864559,0.0116840054944707,0.0122672651412479,0.3253547341230194,0.4007844384584157,0.0798722050256849,1.0,0.4643473538548384,0.3564705925563772,0.1547880611642745,0.946236108483844,0.0060587090966886,0.4312411983384744,0.0094466694204486,0.0,0.8565501775344854,0.1298762784643589,0.0125079089193707,0.0932253980980195,0.0806890550555168,0.1526170872377261,0.0348393222355285,0.4879542623310809,0.0,C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC,2,2.213081156,1680.00000033291
1979,0.5749439444727622,0.7300875365384367,0.0233140006730141,0.1140380832540256,0.4465255182498423,0.0362157852837298,0.135873564800573,0.0172209115246097,0.3491300550908697,0.4344610239715724,0.0103079165089854,1.0,0.6714246438759431,0.3574374613448966,0.2684032052352263,0.8450331622226833,0.0,0.4488887905329365,0.0312961333309387,0.0302896683678868,0.8566168062320461,0.0228668157037336,0.0314983874001448,0.1420698453540297,0.0410697500502531,0.018871444856078,0.1745125504347221,0.4879418053771324,0.0686722550019639,C/C(O)=N/c1ccc(OC(=O)c2cccs2)cc1,2,1.76393022,4500.000000471591
1980,0.4415113702698536,0.9378558676257808,0.0104119242265286,0.0231901411109367,0.3168551800567042,0.02248664393561,0.139180605829686,0.0198026095401539,0.3513620089621612,0.3700201376486403,0.0197823962175663,0.8964230253405802,0.6446085393798415,0.3625086047967734,0.1399174537661719,0.8414239630084378,0.0065219749053461,0.5192881731005732,0.0220577935022718,0.0580604967142364,0.8541503609936502,0.0,0.0251833818400314,,,0.0,0.1745779975485854,0.488144797964362,0.0,CCCP(=O)(OC)SC,0,3.827880819,24.999999984710744
1981,0.5759564509154982,0.7303129077071729,0.0328272531126902,0.2922468233053681,0.3614837019612165,0.0237243870493498,0.0052032385877403,0.0305450962994141,0.348870239046928,0.4246978248796536,0.0090066018551187,1.0,0.7532234171548576,0.3623113871213976,0.2790845305182951,0.975648426906582,0.0119727947494655,0.5687493906188117,0.0297839478457642,0.027187367914746,0.8558333943588412,0.0383171819804594,0.0385393991256537,0.0277427029091172,0.0406773778846502,0.0144917939076392,0.0348149579843243,0.4879702454607409,0.4585526158543053,O=C1N=CC2NC(=O)N=C2N1,2,1.922094944,1819.9999986095725
1982,0.4422965016586051,0.9354282249803082,0.0140659949721886,0.260216586261561,0.4004719736776626,0.0353011962482369,0.0073707939601262,0.024608081756472,0.3473187617782009,0.3919079434133906,0.0859107549575813,1.0,0.5011610908147224,0.3606510153599883,0.1259835281044714,0.9665478588285324,0.0,0.4125052829587289,0.0127619834413893,0.0864687381386102,0.856623976067905,0.0153169983529379,0.0188288934896742,0.0500753036137326,0.0036267719411177,0.0090689721554932,0.0348413141052372,0.487939596759858,0.0,CCCC1CC(C)(OC(C)=O)CCO1,2,1.648420732,4500.000000587267
1983,0.4422536312229379,0.7311875790550882,0.0147667214315406,0.3246727957915918,0.4263022995879751,0.0244962839219488,0.01177796951214,0.0112589689847476,0.347363716725086,0.4013616619997314,0.0095658209163945,1.0,0.5049650571239144,0.3566316740600582,0.2441408048257795,0.947038293135244,0.0059250464290919,0.5805729820077967,0.013397747885275,0.0,0.8556543337146532,0.0145902112202397,0.0112973585822577,0.1863207128408931,0.0290743092878209,0.0130272794573251,0.0348385704620323,0.4879529614957073,0.0,O=C(O)Cc1ccc(-c2ccccc2)cc1,1,3.111999759,163.99999983274046
1984,0.4423139373471072,0.7393512866784573,0.0387933252835566,0.2586278064205283,0.5023875015157735,0.0623985551137706,0.0095680206817301,0.0452565303609194,0.3472774628745972,0.3936730403824634,0.122599030792993,1.0,0.5023208548752465,0.3588471714986304,0.1354574818286629,0.9578525944918946,0.0241011737191578,0.580309584061232,0.0351969253425764,0.0820684711735597,0.8556549563778983,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0372602668429125,0.0348440571395833,0.4879253008204322,0.0,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,2,2.481414451,1170.0000008299733
1985,0.442597991961964,0.7084220250908606,0.0208238484530572,0.3143321152240103,0.3943848581578325,0.0471633897729119,0.005895841962752,0.0254887345313112,0.3488668594608775,0.4036764394834036,0.0584224106444807,1.0,0.5324292206495541,0.3619527147456247,0.1340534963092308,0.9726378060002616,0.0,0.4094504900651758,0.0188933388408972,0.0,0.8568306502137686,0.0,0.0245872637334167,0.0580784370537536,0.0048356959214902,0.0,0.03485770859323,0.4878635251638148,0.0,CCCOC(=O)CCC(=O)OCCC,3,1.493643833,6490.000007231901
1986,0.5749614253468633,0.7121384464872398,0.011651061976682,0.2289977318202413,0.3393856085403106,0.0118621935246749,0.2091794930869869,0.0062086952830543,0.3413746954655735,0.3666776560453698,9.134120781371808e-05,1.0,0.7139957427097068,0.3574494432591742,0.3489322848752169,0.9506989352194056,0.0,0.564187366425875,0.0105709308381674,0.0195670613903706,0.8556950752327979,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.5908965419164289,0.4880190436437298,0.1222951643366986,O=C=Nc1ccc(Br)cc1,2,1.791556885,3199.999997533242
1987,0.4394267978427628,0.9352035775060272,0.008008867950672,0.26638663361823,0.4667111694130982,0.0126340903972739,0.0101571554931341,0.0108867060429725,0.3418055353787153,0.2713046901197672,0.1162859326748267,1.0,0.4149234383321597,0.3582794228436394,0.1241758292505176,0.955098190642215,0.0055595223406923,0.6036799594531249,0.0072663924857671,0.0,0.7121634600468125,0.0,0.0056555768819374,0.1081430231460422,0.0086357123918685,0.0,0.0347353932951335,0.4883121871130763,0.0,C=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)C,3,1.5880714180000002,7500.000003794519
1988,0.4422533079987643,0.745598949954827,0.0147667214315406,0.2967555588865916,0.3401581854073326,0.0244962839219488,0.0660272127336445,0.0112589689847476,0.3473626057639627,0.4260081950045117,9.134120781371808e-05,1.0,0.658362055985982,0.3572642058061183,0.3005263777548482,0.9499507086651964,0.0059250464290919,0.58727113203268,0.013397747885275,0.0,0.855658652889374,0.0115556796277628,0.0171648408358713,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017823238575,0.4879530456887333,0.0,O=C(O)c1ccccc1Cl,2,2.1377981530000003,1139.9999989378152
1989,0.5740534667404373,0.7272433801061179,0.0080405392030721,0.3005969610004688,0.5179626421799578,0.0118621935246749,0.008978543680802,0.0242192931670989,0.3491171686326585,0.3297949585480914,0.2012817018657847,1.0,0.4266461257564388,0.359137198427817,0.1032583533352559,0.95929399519004,0.0,0.4963648411199811,0.0072951276018749,0.085352973795941,0.855651338162471,0.0,0.0131495173245359,0.0527655311352074,,0.0,0.0348051664432027,0.4880207161503838,0.0488182845645236,CCCCCCCCC=CCCCCCCCC(=O)N(CCCC)CCCC,2,2.155674824,2751.000002537224
1990,0.4413988911852835,0.7070298415844958,0.0067578534808685,0.3751612078060577,0.3318543912398896,0.0118621935246749,0.010160537719093,0.0059087712177403,0.3473339172676955,0.3154176832075581,0.0205244918101572,1.0,0.4704288945375373,0.3579962250602433,0.168285433908896,0.9536923110764258,0.0,0.5257737707329168,0.0061313553995079,0.0,0.8556382652296248,0.0,0.0056151332371387,0.0258710025613917,,0.0,0.0348050480719818,0.4880211925402985,0.0,CC=CC=CC=CC(C)=O,2,1.50068952,4299.9999966361665
1991,0.5741191521540088,0.7584949500278406,0.0170074625388467,0.3151639244706037,0.4569733174337256,0.035158504085343,0.0109343953534268,0.0530413701555417,0.3524435038106602,0.417862662009933,0.0097486974477096,1.0,0.5844697256804413,0.3572378723404854,0.1553732197096557,0.9499003441559692,0.0,0.3766793343612987,0.0154307573499039,0.1674973461058896,0.8539951287210146,0.0201585603439455,0.0329884847705963,0.109696901756926,0.0575264994862477,0.016701789013188,0.0347776754091279,0.4881685464221338,0.1388401930003737,COc1ccc(CN2CCNCC2)c(OC)c1OC,2,2.194989105,1699.9999985495979
1992,0.5761061116776249,0.9349787627056336,0.0246283576476177,0.1175878881421432,0.4618851298388281,0.0356930943030305,0.1356661692674721,0.0559279936839606,0.3488820268482794,0.4915130617913451,0.0238337483710814,1.0,0.8790567969971274,0.3622738747258562,0.2735917409119772,0.8493689872784264,0.0091494634102817,0.5006645069495994,0.0405201056015516,0.1139329665218768,0.8569014088452821,0.0181055276248427,0.0686226828291995,0.0220629595605014,0.0316580526978606,0.0121673029354414,0.204028209916367,0.4876654354089034,0.1933557366844302,CC1/C(=N\OC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C,0,5.032,3.536630772454426
1993,0.3445559588853499,0.7391188472026822,0.0,0.2968542199182044,0.2991212361387174,0.0,0.0660272027228454,6.257541731269304e-05,0.3543465752026088,0.3018916587655175,0.0103079165089854,1.0,0.5014019070201389,0.3572271787196303,0.2428284652221077,0.9498007509908194,0.0,0.6054116392611308,0.0,0.0219728006738215,0.5930297658755379,0.0146520146520146,0.0057965637942771,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.2040017814080108,0.7857372207522852,0.0,Cc1ccccc1Cl,2,1.619797907,3038.000001768885
1994,0.5736697518002709,0.5067453982125402,0.0230725073734634,0.3204972184652588,0.2654883583347613,0.0126340903972739,0.003701008820384,0.0317514747377087,0.3524258177424204,0.2525281643942675,9.134120781371808e-05,1.0,0.5679333012844068,0.3638892315423455,0.080237759053559,0.9828475086512382,0.0,0.6655325232478009,0.020933532084553,0.0858951583658691,0.7110139028235406,0.0,0.0177031369988587,,,0.0,0.0347353015133703,0.488312209524084,0.3240956298169689,NCCNCCO,2,1.60689455,2575.0000024251317
1995,0.4407995806216518,0.9372610468092276,0.019671806647004,0.0604960796209417,0.5695954600271685,0.0354058689352446,0.1355862894229029,0.016634726728083,0.3524217850130688,0.3636225982464516,0.1838169336338047,1.0,0.476969436330534,0.3563547600040972,0.144466455557046,0.8718777724754773,0.0085386108424209,0.558859657152203,0.0227294768412923,0.0258894014028364,0.8531490058863496,0.0251755826050268,0.0244776992112432,0.2054773710930762,0.1975418245484067,0.0090689721554932,0.1650590142102268,0.4882742949717676,0.0,Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(COP(O)O)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C,2,2.410550329,2000.0000001550516
1996,0.5749659603263175,0.9389189326597996,0.0330133217205407,0.2569007707345731,0.603601697384634,0.0363584774466237,0.012255987000886,0.0388133472494426,0.348924939028938,0.3821188948885964,0.0280472329272353,1.0,0.5479581421878752,0.3567999771632833,0.2456594429651407,0.9478892311359808,0.0231816071872899,0.5228137836615738,0.0299527666528977,0.1590108714254783,0.8558491725225862,0.14931825859445,0.0389168321889478,0.7095606551916593,0.4126901670679685,0.1072135647278313,0.0348173531258684,0.4879716182367954,0.0935547480301082,CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O,0,4.205425622,34.50000000982007
1997,0.4426007923229478,0.7305802565636957,0.0208238484530572,0.311912331791405,0.4714973057710032,0.0471633897729119,0.0111456455864471,0.0254887345313112,0.3488886148917125,0.422572402731283,0.0095658209163945,1.0,0.5398991638055478,0.3572669361794677,0.2311982718491168,0.9501164831710996,0.0,0.4144123960636582,0.0188933388408972,0.0280895348853616,0.8568402228936343,0.0103605389184842,0.0250546483033818,0.1618742841365296,0.0238685078226839,0.0139625960406593,0.0348577875422315,0.4878635336075457,0.0,O=C(OCCCOC(=O)c1ccccc1)c1ccccc1,3,1.073582421,24000.000009323816
1998,0.5737777999194626,0.7055093705233805,0.0255428650606702,0.2821057583954262,0.3940126721313334,0.0252681807945478,0.0060855757775911,0.0491916017062379,0.3524253806153067,0.265242910769966,0.0573039725219291,1.0,0.5349201913594982,0.3618523769273993,0.0926565078264354,0.9726413751242206,0.0,0.6550661675492037,0.0231748711409636,0.1101266108561084,0.7111688228647705,0.0,0.0246099996379243,0.0632396870603325,0.0029014175528941,0.0,0.0347445421191405,0.4882608548532183,0.1775508638032056,CCC(CO)NCCNC(CC)CO,3,1.477789214,6799.999994739102
1999,0.5956499500565211,0.761674923744168,0.0149686256655911,0.2817396157997784,0.4854537902389868,0.0,0.0120955462315497,0.0164785442572116,0.3524658694710765,0.3666080613595701,0.048388711874624,1.0,0.5040972751683205,0.3563037498483283,0.2050339220351558,0.945520440898852,0.0,0.546930090000279,0.0135809342504624,0.0978971798876922,0.7346242798011481,0.0268199345157409,0.0206099155757663,0.2464062383782088,0.0962106536458378,0.0157479711039731,0.018772888950752,0.5276554709812131,0.1763379050419034,CCC(CC)Nc1nnc(-c2ccccc2)c2ccccc12,3,1.56139658,7999.999994238786
2000,0.5740359833159066,0.9363584669013988,0.0846097507868326,0.2517927651185615,0.5438228325986515,0.0847802766389458,0.0087936991317382,0.1034591581213598,0.3524454639383311,0.3785443427039381,0.1277734454111355,1.0,0.6259333290354654,0.3592212354948519,0.1359025663801518,0.9596161777845934,0.0662693151988604,0.4067326448015516,0.0767658626820638,0.0528631719455289,0.8544837187503913,0.0507145643119306,0.074608826666078,0.1590416662839147,0.227246882966695,0.0219650092173096,0.0348201246401202,0.4881013716935563,0.1806031432782051,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O,3,1.775763801,7500.000004571082
2001,0.441760149902215,0.7428358993506268,0.0202735604426057,0.2761324561397436,0.4919538834040685,0.0355865805740247,0.011282599127783,0.0176011628185957,0.3489076597535881,0.3753578866108497,0.0372471644495463,1.0,0.5076095847951614,0.3572038972047457,0.2362267620930039,0.9498354793145384,0.0058740282821991,0.5208079090701756,0.0183940661985237,0.0842686046560849,0.85599822318015,0.0269323507488924,0.01776549288835,0.2996964863658854,0.1206842954051716,0.0230315681961525,0.0348246028512401,0.4879716201579213,0.0,O=C(Cc1ccccc1)C1C(=O)CC(c2ccccc2)CC1=O,2,1.884173487,4000.000001076254
2002,0.995656155917193,0.9378675431745952,0.00365407074566,0.0145678868493918,0.4233988265072351,0.0220545827842106,0.1437325770404868,0.0119152613855125,0.3514586433991696,0.3443132357058351,0.03675513496694,0.9039272353255552,0.773405343800808,0.3574642634787172,0.2504447944691831,0.8231187374286696,0.0054260711863822,0.5238329529435791,0.0274528115515166,0.0214165510182173,0.995192105840688,0.0125062767852494,0.0379727737323438,0.0783895672468206,0.009937452469845,0.0060459814369954,0.2040017921287485,0.4132596667355879,0.0,CC(C)OP(=S)(CCl)Sc1ccc(F)cc1,0,3.884275287,39.00000002429321
2003,0.5756264492050114,0.7419540797570182,0.009829964963677,0.2891703658314156,0.4826717941888738,0.011719501361781,0.0109571086955956,0.0374417487741832,0.3524255220490707,0.3353702994837414,0.0769038226553214,1.0,0.498385657542619,0.3572462255704167,0.1441344474836219,0.9500429511109064,0.0,0.4770693673996198,0.0089186616619672,0.114798662048795,0.8533602664333951,0.0115247779118753,0.0207904266420218,0.1716026098716352,0.0345428495674741,0.0069812980203296,0.0347526080740272,0.4882402522289526,0.1213871714527009,CCC/N=C(/C(OCC)c1ccccc1)N1CCCCCC1,1,3.138,220.12573523981703
2004,0.5748146545858723,0.7646194295598319,0.0280726063461271,0.3010049670362374,0.441069491662495,0.0118621935246749,0.0117169229999622,0.0111975681817102,0.3473635329265327,0.3975138080034182,0.0379892600421372,1.0,0.5910517285854273,0.3566105502247828,0.2046332608242718,0.946983336171658,0.0059863973747327,0.5658890066254172,0.0254700885400764,0.0484729743787508,0.855644831457074,0.0561427848468234,0.0249118160538357,0.1861668478105875,0.1019930505182757,0.0357863740075444,0.034805254689668,0.4880203174616945,0.2131545537829028,NC(=O)Nc1cccc2c3c([nH]c12)CCCC3,2,1.917892086,2770.000002876371
2005,0.9965234816554884,0.9361517673674636,0.018575189532651,0.2754038915119091,0.4659686377949978,0.032587057488373,0.0660273286205569,0.0170739073068669,0.3490228457356,0.4659995435364478,0.009205005846731,1.0,0.8038590120324101,0.3572503834384928,0.2814452775398154,0.950104973335072,0.0171707549523163,0.5029502398617657,0.0168531455972414,0.0308318529378149,0.9966175058294312,0.0239339802401006,0.049117929103734,0.112226179338429,0.056942298091203,0.0091875655461438,0.2040017866415302,0.413188427769653,0.1928502046817714,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,3,1.5793133330000002,7999.999992884688
2006,0.5742349590283335,0.7104050601513173,0.0548744036897008,0.3160805110988862,0.4504398485116893,0.0861229421631204,0.0040552438359452,0.095095135359684,0.3468282441582855,0.4197816964823692,9.134120781371808e-05,1.0,0.6616218596217242,0.3636758835927522,0.1574803555837763,0.9812395557914796,0.030767601123797,0.5575708655514278,0.0497871805463263,0.0858951583658691,0.8560095783929402,0.0,0.054011989970911,0.0757339271693017,0.0074923168609822,0.0,0.0348779196816466,0.4878636935034872,0.1432733528011407,O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O,3,1.444452342,9999.99998944921
2007,0.4413920622242933,0.7152047165664903,0.0067578534808685,0.3508571574321274,0.3558880310832987,0.0118621935246749,0.0112459260191489,0.0064171610508044,0.341812602784688,0.3432871229322385,0.0103079165089854,1.0,0.4787549933381174,0.357014380365854,0.2169144943476239,0.9489039834147672,0.0,0.5389144919529656,0.0061313553995079,0.0,0.8546118366224351,0.0063445084526332,0.0056559910831972,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.0348049541936821,0.4880212536931054,0.0,CC(C=O)=Cc1ccccc1,2,1.853160834,2050.000001328067
2008,0.5773806322422124,0.9412338586868302,0.048761851976484,0.0315731950931178,0.4890335851841196,0.0444082174570313,0.1359127589253367,0.0369706398544218,0.3468079884264304,0.4417699127664352,0.0175316273635084,1.0,0.8225218694665309,0.3574705766216592,0.2671809667433922,0.8463987346163614,0.0159353717681372,0.4090797532017662,0.0472513065498104,0.0,0.8557544615172484,0.0254300155260584,0.0703640132323172,0.0671891976680516,0.0593759078265881,0.0084794420240837,0.2040017899767062,0.4879306034499577,0.2735253286965202,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,3,1.781366506,5918.999998593598
2009,0.4426029054959597,0.7501497986134436,0.0208238484530572,0.2797618804124702,0.4990352699425634,0.0471633897729119,0.0111667941513957,0.0244719548651831,0.3488874850846338,0.4367982994763,0.1128500028981422,1.0,0.5108180562501596,0.3570628297651414,0.1767728867370426,0.9490914238837757,0.0118500928581839,0.4153902956256986,0.0188933388408972,0.0,0.8568742507488709,0.0211483615087774,0.025363085563052,0.2650806592307327,0.0855385818169762,0.0504746899819294,0.0348578368368241,0.4878635175776358,0.0,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,3,1.519028157,10001.00000093116
2010,0.441578798624044,0.7616133719860505,0.0250282072091688,0.2680403758931708,0.5370806165796097,0.07045970033358,0.0115216399607379,0.0393027619211209,0.3491170232196392,0.4117510519145888,0.0567452202392478,1.0,0.5440043214882402,0.3569777321700979,0.2152823150085288,0.9486233547894268,0.0058740282821991,0.3762279941760628,0.0227079255042114,0.1033059148562099,0.8557512577776445,0.0837707657380228,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0330137711577261,0.0348219390977948,0.4879930721589385,0.0,COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@@H](C(C)C)O4,2,2.200236363,2500.0000017603306
2011,0.6090207458463393,0.7395639287878277,0.0301629090045329,0.1184528117786408,0.4542560726992678,0.0126340903972739,0.1356451709109666,0.0435369219861694,0.3544990307838217,0.3299200114537438,0.0829367294843434,1.0,0.6430667825043846,0.3607852045113318,0.1635753978490357,0.8493947517870221,0.0,0.5410085162041597,0.0364540866722939,0.0840887248973145,0.7467439138193716,0.0188507852378826,0.0461321523890164,0.0925993944100039,0.0105601190229257,0.0318989059324958,0.1745016979864709,0.4883116063513022,0.3324207839275681,Cn1nnnc1SCCC/C(O)=N/C1CCCCC1,2,2.753431374,500.0000000186488
2012,0.99652305353522,0.9361498604212664,0.0104119242265286,0.2754223670491427,0.4440323356018851,0.056168752374829,0.0111569718992542,0.0197747573321566,0.3490979534463231,0.4640604480909874,0.0376284449724736,1.0,0.6258663940087307,0.3570702291164522,0.1973640584750592,0.9491562530745123,0.0116527067245972,0.4880290809463147,0.0094466694204486,0.1124354245631798,0.996617108682968,0.0078926759647591,0.0288930348914172,0.1251839033571106,0.0190096627068851,0.0060459814369954,0.0608763188009498,0.4131885033156681,0.0,COCCCCC(=O)c1ccc(C(F)(F)F)cc1,2,1.975908492,2750.999996875996
2013,0.3461753146063928,0.9679503322048564,0.0,0.2259994860918263,0.4439013952966079,0.0,0.0663961228155041,0.0197331716570121,0.3540179304799161,0.3732372660157005,0.0288044700387688,1.0,0.5956316366898003,0.3587822168773539,0.4352602389078494,0.9569183708045904,0.0139772912511046,0.6606054834197217,0.0,0.0517788028056728,0.6058747408081391,0.208175641660032,0.0409833972732122,0.0578285056983015,0.0737783374074686,0.1491316640182125,0.2040558849507758,0.7880808960549526,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,1,3.57208242,100.00000011170033
2014,0.5773054514661526,0.7753563002515504,0.0257566460143708,0.3099469970089792,0.4988370446517929,0.0,0.0106940734280852,0.0326916253978667,0.3488936838484247,0.4713089855372151,0.0192231771562905,1.0,0.6217449788036862,0.3574511016415821,0.1983490356377489,0.9510923081004418,0.0,0.4681556979410349,0.0233688331746915,0.1746399311233933,0.8559167736675549,0.0517505314404087,0.0471369259160443,0.117579449726273,0.0480065095257009,0.0200963628806549,0.0348156085705252,0.487970758184119,0.2776544947368593,CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,2,2.300483803,1639.0000010303152
2015,0.4423398132084555,0.7108879467175881,0.0156139274332429,0.2859512052143014,0.3979742411153102,0.0345101948086376,0.0090064971352222,0.0127756549743119,0.3491153962151158,0.392471056341394,0.0394734512273189,1.0,0.5247478317668406,0.3591025307923064,0.1617352170807203,0.9591143627934046,0.0,0.3651021317739827,0.0141664122411594,0.0280895348853616,0.8565589315327805,0.0063445084526332,0.0189849412919392,0.0818505699645088,0.011514283189158,0.0060459814369954,0.0348442717971263,0.4879116780319649,0.0,CC(C)COC(=O)CCc1ccco1,2,2.002766202,1950.0000004602705
2016,0.5761228415456043,0.7292346187934727,0.025103426433619,0.117730429257381,0.3863997235975384,0.0363222990127356,0.1356452483164422,0.0352632976894534,0.3524162216741205,0.4611402354215526,0.0375527116192081,1.0,0.7274672388375905,0.3623171924220625,0.1824999920628621,0.8493713519846767,0.0060386978745332,0.5161298018565397,0.0318636518740683,0.0308318529378149,0.8547167117202438,0.0246523367723394,0.0382958443072801,,0.0349164124699611,0.0443874239122673,0.1745016960921964,0.4877247268854824,0.185110185304238,CN=C(O)ON=C1SC(C)OC1C,0,4.656951678,4.499999997022865
2017,0.574331493986348,0.7543714545986409,0.0220946574556107,0.2845717169410562,0.5328275001828261,0.0244962839219488,0.0115083065152781,0.0492293943468188,0.349118239660499,0.3438635633221828,0.0579548632381597,1.0,0.5458114656573093,0.3569680712794815,0.1803193408207002,0.9487237417429558,0.0060587090966886,0.4750515894497562,0.0200463353747238,0.2210099989605484,0.8556432319747547,0.0511806367142851,0.0334354625935081,0.3024564714197635,0.0799572493044284,0.0281564427337063,0.0348064467274118,0.4880121466687486,0.1403188521134948,Cc1cccc(N2CCN(CCC(O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C,1,2.896008945,499.9999997789429
2018,0.442092078199418,0.7665655642373642,0.0199687246382549,0.2797375831569232,0.4768635476118128,0.0235625903194555,0.0118721353310048,0.0052246875684245,0.3491133518786598,0.4451079043130324,0.0285147803335563,1.0,0.5153947635970233,0.3565671759186345,0.2387127678515881,0.9464609941347848,0.0,0.4077953335647074,0.0181174907059858,0.0258894014028364,0.8559136472980947,0.030507662849181,0.0187093088137544,0.2562169466300042,0.1510889036489713,0.0158040737413835,0.0348347936474242,0.4879375711567159,0.0,CCC(c1ccccc1)c1c(O)oc2ccccc2c1=O,1,3.146628737,199.9999998353547
2019,0.5756420513745109,0.7448967594562556,0.0129337476988855,0.2981321537615084,0.4681643015814186,0.0118621935246749,0.0660274234219067,0.0301184339091541,0.3491761366656405,0.3706727065015406,9.134120781371808e-05,1.0,0.6182882037550533,0.3572581132270795,0.2685743036364116,0.9499819249892736,0.0,0.512499452337468,0.0117347030405344,0.0992820177879933,0.8556564266807964,0.0380839795697085,0.0260100763393042,0.2154422948131402,0.0507696226110355,0.023910046043917,0.2040017861194277,0.4880207418632373,0.1337152560946924,O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1,1,2.852397641,399.9999996939161
2020,0.5741049463431909,0.7157551525830892,0.02182149290366,0.3508771318036201,0.3563337529308296,0.0118621935246749,0.0109569724332562,0.0061593388539178,0.3473427007796435,0.3961142577060649,0.0103079165089854,1.0,0.6127182829892746,0.357208795558172,0.1944424727586091,0.9498998615347676,0.0059863973747327,0.5841972124548841,0.0197984949982938,0.024880933399369,0.8556443111753832,0.0125062767852494,0.0178203718622256,0.0745476722007912,0.017271424783737,0.0060459814369954,0.0348052358048393,0.488020409263009,0.2084168801850406,Cc1cccc(NC(N)=O)c1,2,2.052763351,1329.9999995146277
2021,0.4423088138564872,0.935206862337836,0.0140659949721886,0.2566509254649821,0.4725594519241336,0.0353011962482369,0.066027441993581,0.018946063281924,0.3491026487839194,0.4562552756286474,0.0681714385393314,1.0,0.5484900430845653,0.357460327844406,0.1801333394064463,0.95090145315379,0.0,0.3953728001673664,0.0127619834413893,0.0,0.8565717900798618,0.0317100888259794,0.0251859467012126,0.147338999257568,0.0408055454428698,0.018871444856078,0.2040017865702917,0.487938010909155,0.0,CC1CC(OC(=O)COc2ccccc2Cl)CC(C)(C)C1,3,1.61744909,7499.999999440692
2022,0.5760727473139575,0.7123516710405673,0.0200676973020051,0.3610633198141794,0.3983294870902614,0.0238309007783555,0.0106807592172767,0.0119959975756911,0.3491141625117104,0.486526306326936,0.0205244918101572,1.0,0.6290768411273027,0.3574515849914201,0.2010306526158975,0.9510932374857476,0.006048062309157,0.53966619228244,0.0182072879438228,0.024880933399369,0.8568396174687338,0.0063445084526332,0.0254829027817925,0.0559631128062794,0.0140064392381388,0.0069812980203296,0.0348466728185008,0.4876758978432147,0.176327923320274,CC(C)=NOC(=O)Nc1ccccc1,2,2.096273333,1540.0000011768125
2023,0.5760845919916806,0.7328314249860064,0.0357924741186484,0.34246238908576,0.4823353847105448,0.0471633897729119,0.0109191914561961,0.0360107812221534,0.3485111144024356,0.5001611070380585,0.0103079165089854,1.0,0.6612828362692563,0.3572608890623579,0.2312767047148742,0.9501471275462764,0.0117884279237596,0.3930845183542309,0.0324742730913596,0.0508776311414073,0.8567038806453611,0.0170931270355811,0.0447995559967856,0.1390002838982359,0.0776295671536904,0.010122882129478,0.0348484526292744,0.4879030211750381,0.1753057868903689,CCOC(=O)C(=O)Nc1cc(OC)nc(-c2ccccc2)n1,2,2.274882032,1599.9999993083345
2024,0.5761991980680043,0.7614167167019957,0.071644331835547,0.114072999515783,0.5753493393052092,0.1062954867995044,0.1358802277156484,0.090965038913992,0.3488763701938175,0.5447698739058146,0.0658743564012599,1.0,0.7382076873012104,0.3587564469265131,0.2169258441890231,0.8451079314036612,0.0473947085649539,0.444093997343739,0.0842334009805857,0.1100971103294324,0.8578856502757481,0.0983983867807227,0.1025537364785316,0.1063454230020012,0.2450599768884404,0.0955818070392029,0.1745175897024692,0.4876848452284322,0.1698495849999976,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,2,2.144268226,3999.9999979249874
2025,0.5761227455408713,0.7288503836066376,0.025103426433619,0.1184701183860112,0.3716554131909163,0.0363222990127356,0.135645110614376,0.0357716875225175,0.3524290245833508,0.4611280567925981,0.0193148488112453,1.0,0.7549846368958874,0.3623175920804777,0.1944632510516709,0.849392740409663,0.0060386978745332,0.5157122849365137,0.0318636518740683,0.0308318529378149,0.8547139246682255,0.0125062767852494,0.0383097261597551,0.014266869239655,0.0190096627068851,0.0321489155183668,0.1745016950435178,0.4877247364398835,0.2004082401127883,CN=C(O)ON=C1SCOC1C,0,4.200084064,11.999999990664906
2026,0.574046568432274,0.7341325677773808,0.0129456244185355,0.27280232862444,0.3581443552887018,0.0243535917590549,0.0065742410177754,0.0430632141067474,0.3524274357292789,0.283014372404479,0.0297143006437321,1.0,0.5444294879521011,0.3612819096287225,0.1087904581429365,0.9697906912694584,0.0,0.5115717440618899,0.0117454787090749,0.0572634389105794,0.8533603527712831,0.0213732616280705,0.0196047353793034,0.0386606991502153,0.0145070877644708,0.0147345761208941,0.0347567441903445,0.4882142089873529,0.1237664491238388,CC(C)C1OCCN1CCO,2,2.141324327,1150.0000007292977
2027,0.4394236325062004,0.725087997983983,0.008008867950672,0.2650090651967551,0.339655642293069,0.0126340903972739,0.0080252918692987,0.0113950958760366,0.352957466779875,0.2452638750025264,0.0674293429467406,1.0,0.4316844393716414,0.3600529566644593,0.1017626682389759,0.9637562154002492,0.0,0.6859562477652107,0.0072663924857671,0.0,0.7113016003646967,0.0115556796277628,0.0058290923896417,0.0912074114891395,0.0190096627068851,0.0181379443109865,0.0347353323561722,0.4883122816867133,0.0,CC(C)C1CCC(O)CC1,2,1.713695156,2750.0000016196523
2028,0.4416849114419103,0.7485439049560386,0.0135157069617371,0.2289926094739848,0.3907694800377713,0.0237243870493498,0.209179512543253,0.011754967018168,0.3485204871298363,0.4030933076771802,9.134120781371808e-05,1.0,0.6111465337168585,0.3568022252710882,0.3559259663465353,0.9475997679078596,0.011480731229205,0.5333630446616435,0.0122627107990158,0.0439058102198116,0.8559692570859694,0.0303398809217859,0.0176213151404149,0.1565352500283235,0.0701041921780055,0.0097704595929938,0.5908965423084338,0.4879648170620509,0.0,O=C1C=Cc2cc(Br)ccc2C1=O,2,1.783779017,3899.9999979554714
2029,0.4541870274535646,0.7084220250908606,0.0281319899443773,0.3201096929259364,0.3943848581578325,0.0713481276473884,0.0053716047960156,0.0258649057631022,0.3488668594608775,0.5818457932672992,0.0394734512273189,1.0,0.5816459194609575,0.3624913378424418,0.1536519905207896,0.9756374260439548,0.0122194544871628,0.448243047932476,0.0255239668827786,0.0,0.8677793896417176,0.0,0.0377037527017327,0.0281939517408935,0.0048356959214902,0.0,0.0356082454729295,0.4829806977430295,0.0,CCCOC(=O)OOC(=O)OCCC,2,1.798534607,3279.0000000713094
2030,0.4415797244206636,0.7615993163621788,0.0135157069617371,0.2834020848400965,0.4690639078674919,0.0237243870493498,0.0119558527996859,0.011754967018168,0.3489242325067532,0.3815684822282446,0.0394734512273189,1.0,0.4877382663668489,0.3566208303540108,0.2372720057147391,0.9469796380386314,0.0058740282821991,0.5315101833608006,0.0122627107990158,0.048677497658882,0.8558251243456286,0.0708575408070937,0.0119408677409163,0.2134685256130541,0.2286041419352243,0.029989151516212,0.0348148279682435,0.4879716171930643,0.0,Cc1cc(C)c(C2C(=O)c3ccccc3C2=O)c(C)c1,2,2.4221365980000003,999.9999996399087
2031,0.346399889667645,0.9679567536732488,0.0,0.2257960790660792,0.4630490018011963,0.0,0.0664515727768402,0.0306044070292554,0.3539808691555061,0.3738065908807339,0.0446731899286559,1.0,0.5955789595611414,0.3588744333026288,0.4537543902293833,0.9572290031141942,0.0417370076664724,0.6648210057424018,0.0,0.0517788028056728,0.6058749693082647,0.2249052628515093,0.0527080978072917,,0.150625280507886,0.1807958555443037,0.2040731584835046,0.7881857908519916,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl,1,2.948634947,499.99999998021696
2032,0.1422894603243372,0.93667524964625,0.0,0.2614172682941497,0.4161568836575664,0.0,0.0116878483257156,6.257541731269304e-05,0.3529794560491998,0.2930704085116806,0.0861037541776324,1.0,0.3795606647371269,0.3567773269011651,0.1459961429800304,0.9477518519720812,0.0,0.5746172584865203,0.0,0.0,0.5972981951181887,0.0485752546910432,0.0,0.1082460198586276,0.0239506741958061,0.0481508105274688,0.0028907208340237,0.785062488844839,0.0,CC(C)(C)c1ccc2c(c1)C(C)(C)CC2,3,1.306040465,10000.999993916148
2033,0.5749528079089121,0.750616797928788,0.0188483540846018,0.2789502642716446,0.4410930455124671,0.011719501361781,0.0110714130958711,0.0125152304819553,0.352666769789746,0.3663294181431781,0.0569382194592989,1.0,0.5473738166544462,0.3571608820451342,0.1816502330116902,0.9496552322412788,0.0,0.3822851358997446,0.0171009859736714,0.0508766358350572,0.8536009767045318,0.0572884209767941,0.0194219389122931,0.1977222684702748,0.1050731897211619,0.0382885031596825,0.0347526402577499,0.4882402583370322,0.1425584105874465,CCOc1cc2c(cc1N)N=C1CCCCC12,2,2.453829662,810.000000259351
2034,0.5749876151127251,0.9410217345029456,0.0359429125675488,0.0322087134481173,0.6088478229776424,0.0320905086442613,0.1359169367265498,0.0189481641240156,0.3458017475887488,0.4550332091385838,0.0073150520623366,1.0,0.5803400416214683,0.3563713725587936,0.2676306365910754,0.8461914003806309,0.0100431069485116,0.5267216594289426,0.0356207683051669,0.0746428001981072,0.8550295887543382,0.0497621153105051,0.0446135380464718,0.6452167669063512,0.156533026357887,0.0381465217886413,0.1745517038837829,0.4879625216314142,0.0882941354113367,O=S(=O)(O)c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)cc1,3,1.899983834,7499.9999918900685
2035,0.5737014196093526,0.7457092308242279,0.0151744888061917,0.2883647425071811,0.4128130055586051,0.0235816948864559,0.0112415618165098,0.0133465268276579,0.3490023379658385,0.4636161181971978,0.0394734512273189,1.0,0.5540019670585651,0.3569946451313761,0.1662687204837686,0.948779870213714,0.006048062309157,0.4619297587041991,0.0137677125051633,0.0308318529378149,0.8566162887307058,0.01366484520812,0.0185515955176826,0.0938997315900081,0.0624063800223332,0.0052359735152472,0.0348394273143123,0.4879539832431641,0.0770649488015434,CNC(=O)Oc1cc(C)ccc1C(C)C,1,2.617572729,499.9999999377632
2036,0.577456370266719,0.9361517541731188,0.0300401829014826,0.2659759940842498,0.4669256876470266,0.0466345050260361,0.0088485776129658,0.0423957341045515,0.3472139544557289,0.4099303312999552,0.0581377397694748,1.0,0.6450693939493106,0.3591874077452827,0.1756766257395273,0.9594846437684544,0.0121067714058457,0.4366577058091259,0.0272552576282753,0.1113496715379793,0.857379577542624,0.0613683727198798,0.0461085410883854,0.0562520804227516,0.0492522549660833,0.0260167437764918,0.0348679714624955,0.4868973408775207,0.1998969374082926,CC(=O)OC1CN(C)C(=O)N1c1cc(C(C)(C)C)on1,2,2.750218254,500.0000000441007
2037,0.573246277940392,0.9354325118482916,0.0103010748431283,0.2524673388202936,0.3650174588305584,0.0,0.0088584324681637,0.0056617920940539,0.3555681161654785,0.2467214786342162,0.0651113845140131,1.0,0.4439570207137334,0.3593100982473043,0.1286501975780391,0.96018020962023,0.0,0.6716196423171188,0.0093460965140712,0.0242314524902392,0.5721534924954754,0.0611968582500257,0.0059417907988952,0.1341516346814289,0.0217606316467063,0.0532859597722255,0.0174250396763959,0.5357766268226741,0.1016756170419666,NC12CC3CC(CC(C3)C1)C2,2,2.185827082,986.0000009156171
2038,0.4426902317705676,0.7393749269020964,0.0368415843544013,0.2727160793098745,0.4199647380698778,0.0724315705674597,0.0059871045032425,0.0471369957826309,0.3488803060558404,0.4625793365793182,0.0769853716215402,1.0,0.5637337209768397,0.3618840636612467,0.1432609497485794,0.9720954380100392,0.0360849292449384,0.4131281404620328,0.0334261238124315,0.0,0.8568678499426631,0.0,0.0358947167379696,,0.0855385818169762,0.0,0.0348641212120704,0.4878634775524131,0.0,CC(C)OC(=O)[C@H](O)[C@@H](O)C(=O)OC(C)C,3,1.545,6678.453271262558
2039,0.588454534067006,0.941807965632158,0.0809873512935726,0.0320134136056893,0.5664967637623695,0.1081337194574589,0.1359996619855533,0.051017823489916,0.3449565534973593,0.4663966931977285,0.0217624737713825,1.0,0.7587288345853843,0.3559554026195094,0.3103308733605356,0.8460833610298112,0.0567795972409758,0.5379518615920199,0.082509294014116,0.0714655939149277,0.8560598718717812,0.0470299977194989,0.0918234805646397,0.323217967770411,0.1894766723131378,0.0196494396702353,0.1745704721614851,0.487823683776146,0.0742256505148211,O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2/C1=N/Nc1ccc(S(=O)(=O)O)c2ccccc12,3,1.82812556,7999.9999948538925
2040,0.5742758106154737,0.752182475260288,0.002565371444407,0.1188464397334423,0.5017607485468327,0.0,0.2091795959096503,0.0314798062343212,0.3545115028636266,0.3347813541897977,0.0613519423984881,1.0,0.5686481594509397,0.3574204592922201,0.2206210852600593,0.8492503686412188,0.0,0.4942137198705352,0.0114150248738348,0.1174634688548595,0.713828238383378,0.0496799714268854,0.027573416657672,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.590896543774611,0.5355252303881737,0.1153274056219559,CN1CCCCC1CCN1c2ccccc2Sc2ccc(Br)cc21,2,2.651481542,899.9999996651627
2041,0.574238410009728,0.7403457914663267,0.0153486806943922,0.3381488449290292,0.4257305240118014,0.0353011962482369,0.0111732708721731,0.0321029565897986,0.3490530579648191,0.4552325525537382,9.134120781371808e-05,1.0,0.6046974941728638,0.3570593475201548,0.213096407487184,0.9490726784415944,0.0,0.4198455089315182,0.0139257556437563,0.0882448178856054,0.8556909574880138,0.0272792281255062,0.0258733765718403,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0348119301820754,0.4879967348254835,0.077363315991921,CN(C)C(=O)/C=C/c1ccc2c(c1)OCO2,1,3.472,73.94686955037041
2042,0.5735990811557572,0.7283206521222679,0.0164255032759951,0.2833952339980212,0.4325933150590307,0.0243535917590549,0.010953249566415,0.0307974968693874,0.3528778571237779,0.3069326258523614,0.0576701923631538,1.0,0.5215146323928691,0.3572420774190086,0.1401226833478848,0.9500181110551514,0.0060587090966886,0.5023517723731807,0.0149027495914225,0.0550633054280542,0.8533592245192081,0.0051802694592421,0.0188600267428306,0.1076054448329402,0.0256924896526316,0.0069812980203296,0.0347571923723235,0.4882128796835182,0.0711529825656325,CC(C)NCC(O)COC(C)c1ccccc1,2,2.642982668,539.9999996203113
2043,0.4394283869287714,0.7580252324626667,0.008008867950672,0.2927860778637389,0.357968644095967,0.0126340903972739,0.0660689760251467,0.0052246875684245,0.352640846279445,0.3599613123823577,0.0197823962175663,1.0,0.6298631160117153,0.3572252132523833,0.2640347187120114,0.9496054582107613,0.0,0.621028187351325,0.0072663924857671,0.0219728006738215,0.7122071736913386,0.0181055276248427,0.0174870725725867,0.0832281087273516,0.0575264994862477,0.0045344860777466,0.2040105712240641,0.4883122299247473,0.0,CCc1c(Cl)ccc(O)c1Cl,2,1.9264784,2263.0000008563397
2044,0.5818322221852485,0.7462096517336585,0.0341574457134939,0.2967162569941947,0.3873855475169429,0.0243615874488421,0.0660271931765291,0.0100163783928855,0.3468508862472582,0.4817290212082044,9.134120781371808e-05,1.0,0.8216298931178642,0.3574251060922603,0.3418792786133819,0.9508552345495628,0.015418832912041,0.5245478310582636,0.030990822722293,0.0265388823119662,0.9953569401797214,0.0128886858791925,0.041926854406664,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.204001783691812,0.4852275402294584,0.1936803520239909,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,2,2.353262343,898.0000004316245
2045,0.5748527909440775,0.937880886464844,0.0122013499871335,0.0210925369160957,0.3725627507482286,0.0223844605761725,0.1429091641299046,0.0304912778386154,0.3513659699078895,0.4199574830002311,9.134120781371808e-05,0.8924790004941059,0.8240671394806119,0.3641045273195485,0.2426932422486632,0.8270236378783372,0.0065931490940592,0.534731677541966,0.0442951814802176,0.1125419484791783,0.8535457317355613,0.0044862449501523,0.0453125241710384,0.0129087470659252,,0.0365019088063243,0.1748352975840638,0.4882538181121587,0.1039859593699763,COP(=S)(N=C1SCCS1)OC,0,4.386168883,10.000000008081347
2046,0.996523951236204,0.960265351265675,0.0319681703913379,0.0304107086388358,0.5182514103434548,0.0888574684700793,0.135912526201927,0.0328248485367395,0.3467040901093162,0.5810220895236794,0.0184359363524338,1.0,0.7651588276514695,0.3570156321311349,0.2654879887873408,0.846475266590022,0.0371234048601277,0.4298849265051537,0.0320145112336344,0.048677497658882,0.9966183136152966,0.0136396140627531,0.060965305932558,0.1992539907705608,0.056942298091203,0.0130272794573251,0.1745499639763065,0.4131880116178483,0.0511294830707934,CCOC(=O)N(c1cccc(C(=O)c2ccccc2)c1)S(=O)(=O)C(F)(F)F,2,1.931438394,4700.000002088743
2047,0.5752871304532221,0.9349751956736014,0.0251350976860191,0.2695866718683126,0.4816981750211024,0.0243535917590549,0.0119503885790847,0.0349059197476429,0.3490245834933952,0.4237397526976253,0.047921164468303,1.0,0.5743838178327775,0.3563113153314091,0.1693879000058664,0.9454769254099036,0.0060587090966886,0.3857538114325397,0.0228049065210753,0.1343681327446199,0.8557025269044105,0.0248942357850706,0.0320263064790381,0.161279012522411,0.0628104440521866,0.0095583792495399,0.0348088690116543,0.4880040031483207,0.1154867330253392,Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O,1,3.322062378,145.00000013327684
2048,0.4427592709141881,0.9409821591826678,0.0135157069617371,0.0309096075257853,0.3398833024598953,0.0208265225705754,0.1359829706612881,0.0148958639436175,0.3458203073303492,0.3841347614736187,0.0073150520623366,1.0,0.6366369141716723,0.3574733631725887,0.2319564162940621,0.8447500004361767,0.0097643157379881,0.5183777772569569,0.0152727142113108,0.0273674705566632,0.8550181184376194,0.0044862449501523,0.0182590205949914,0.0392661070671372,,0.0069812980203296,0.1745503840424181,0.4879911101230139,0.0,CS(=O)(=O)c1ccccc1,2,2.026380377,1469.9999990493307
2049,0.4394217977459869,0.511701686997529,0.008008867950672,0.1180042821118451,0.364918723312859,0.0126340903972739,0.1356450498834915,0.0235344330088092,0.3524254231335832,0.2467348904803413,0.0671547947604707,1.0,0.4773264980975497,0.3611752749708928,0.1058919708847107,0.849396003266519,0.0,0.6844704024211763,0.0163538729548678,0.0251673370741379,0.7110139698388762,0.0,0.0121912314909434,,,0.0,0.1745016931288657,0.4883122669695209,0.0,CCCCCCCCSCCO,3,1.3486084130000002,8530.000001453722
2050,0.5815924349780646,0.938867528697996,0.0371464201587521,0.2519540011986788,0.4388757600997915,0.0360116945027766,0.0086927728208662,0.0296965019161522,0.3472665853584306,0.4819790317474527,0.0469045206894423,1.0,0.6749118822305489,0.3602407595911207,0.1785673528156997,0.9649496293185066,0.0115459197154251,0.5128946692108867,0.0337026993049693,0.1344386140030395,0.9952013188604236,0.0853379692225005,0.0432185559371471,0.0738960054528336,0.0349164124699611,0.0778317600428697,0.0349618268310624,0.4852860938069372,0.2163664403533666,CNC(=O)O/N=C1/C2CCC(C2)C1(C)[N+](=O)[O-],0,4.002,24.013857071980393
2051,0.4427177204142676,0.7536793767738049,0.0281319899443773,0.2594616890140778,0.5151314020962794,0.0706023924964739,0.0113613680726785,0.0323556182878828,0.3488880099587167,0.455718760662181,0.0678968903530615,1.0,0.5415323110825957,0.3569353470805613,0.1811500912770853,0.9484650466340608,0.0117480565643983,0.4099110927848562,0.0255239668827786,0.0,0.8569127041755484,0.0410519548375433,0.0385178866550564,0.2557596449210518,0.2148250357403746,0.0193440555927246,0.0348665686690584,0.4878635251235979,0.0,CCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3,2,2.383123294,1499.999998632902
2052,0.574673827078698,0.7434916778853803,0.0093232249252756,0.3372042688725311,0.465410756771083,0.0118621935246749,0.010900522169697,0.0193913315396565,0.3491568587601743,0.3953922016038893,0.0205244918101572,1.0,0.5353431444996499,0.3574507724962062,0.1944824886895785,0.9510916349509578,0.0,0.518705830394524,0.008458899804242,0.1070253057093176,0.8556653346333613,0.0103605389184842,0.0204289287820848,0.148088506977988,0.017271424783737,0.0139625960406593,0.0348052344677071,0.488020436334608,0.136578052814606,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,2,2.32388938,1272.9999986814817
2053,0.9965233705641364,0.93618134578671,0.0228745620459629,0.2750126203483314,0.4563927627168501,0.044449251013048,0.0109285619647092,0.0163424173659227,0.3491020513796236,0.4682571989181343,0.0194215811479027,1.0,0.7408385011458621,0.3572484910926916,0.2538816846438276,0.9500979366490352,0.0175160882192648,0.5609255335014471,0.0207539376088791,0.0249095518360074,0.9966173290956912,0.0250362652910741,0.0427775621082467,0.1040435610741299,0.0562755487149115,0.0165831748746287,0.0608763228002681,0.4131884428774643,0.1981460961358866,Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)n[nH]1,2,1.886048954,3500.0000032920066
2054,0.5815922305092587,0.9377407191065928,0.0371464201587521,0.2604131658950053,0.412626529147182,0.0360116945027766,0.0077094027994182,0.0296965019161522,0.3472666279059253,0.4819324930305155,0.0469045206894423,1.0,0.6923177632127434,0.3609220295659461,0.1736153733856427,0.9683828425997084,0.0115459197154251,0.5127960734892592,0.0337026993049693,0.1107493460827283,0.995201231396392,0.0300345654435155,0.0430390085381618,0.0285337384793101,0.0048356959214902,0.0374608751073373,0.0349618132209848,0.4852861116509644,0.2439590162582333,CNC(=O)O/N=C1\CCCC1(C)[N+](=O)[O-],0,4.731,3.9981623897582934
2055,0.5740562331641821,0.7490864847584091,0.0301154021259328,0.2981312298464493,0.5122796461414563,0.0597974801701858,0.0660275090219909,0.0382208208936138,0.3472318427056529,0.3969541022128836,0.0190403006249754,1.0,0.638105674972378,0.3572628319356764,0.2261605044568752,0.9499814960961912,0.0059250464290919,0.3753780148151494,0.0273235035290314,0.1295716861558802,0.8558890209934571,0.0234685372041018,0.0431754039426025,0.261162261745633,0.0766851537299166,0.0112819549522427,0.2040017886669377,0.4879058666718333,0.0541016207819886,COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)c(OC)c1,2,2.577289542,999.9999989860481
2056,0.4397677361371006,0.9374236186352828,0.00365407074566,0.0193007767504833,0.3999726895875654,0.0111922302880862,0.1429783433561796,0.0198611838987245,0.3494040147827703,0.3390426467546068,0.0175316273635084,0.9266100383472368,0.6323449993771432,0.3572161993162503,0.2102534683924009,0.8259859312052852,0.0062182883251206,0.399652555179406,0.0274528115515166,0.0214165510182173,0.8535056391453243,0.0144410045370474,0.0254453783474348,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.17483496253755,0.4882764087036647,0.0,CSc1ccc(OP(C)(C)=S)cc1C,1,3.148491599,175.00000016331876
2057,0.5815799264654451,0.7308085715695194,0.0341376511807438,0.3460958964124913,0.3725370403976996,0.024042987249096,0.0109139516865088,0.0110109565236155,0.346850499911416,0.4242193484862651,9.134120781371808e-05,1.0,0.7175033863065343,0.3572443990865663,0.2591362409715055,0.950055644204053,0.0107501891116248,0.5243858679784894,0.0309728632747256,0.0774165134533735,0.9952009643178482,0.0084593446035109,0.0293722688064268,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0349597785591632,0.4852873133308308,0.1938644504285591,NC(=O)c1ccc([N+](=O)[O-])cc1,1,2.542856797,476.00000019069
2058,0.6024000788935544,0.7116403573967887,0.0097864169916269,0.3617123360754217,0.4014008761876495,0.0,0.0108878511388458,6.257541731269304e-05,0.6188750267774208,0.3249799162511507,9.134120781371808e-05,1.0,0.5163339811206057,0.3574496292705333,0.2527990812762918,0.951089501725654,0.0,0.5319789670139267,0.008879150877319,0.0,0.7400877993357458,0.0126890169052664,0.0135600684474734,0.092464460109048,0.0048356959214902,0.0139625960406593,0.0191535889467434,0.5251143174426415,0.1823165067463412,c1ccc(N=Nc2ccccc2)cc1,2,2.260610342,1000.0000004170713
2059,0.574097952077784,0.9412024909103928,0.0388804212276569,0.0315782779478897,0.400193661007325,0.0208265225705754,0.1359372514641144,0.0137400864267304,0.3465647285800564,0.4273487024896632,0.0073150520623366,1.0,0.7981079723613504,0.3574441217084949,0.2513919410443204,0.8452986129684864,0.0099489743934044,0.5539353861604445,0.0498123237729207,0.024880933399369,0.8550205422550654,0.0109890109890109,0.0422633375365276,0.0746248846551782,0.011514283189158,0.0060459814369954,0.1745520615203996,0.4879907321020532,0.2398956769772607,NC(=S)NS(=O)(=O)c1ccc(N)cc1,2,1.887058133,3000.0000019560002
2060,0.1356530571567549,0.5299189666822679,0.0,0.3058470571565626,0.3490461679268912,0.0,0.0100917748953379,6.257541731269304e-05,0.341774624792167,0.2621132440383149,0.0482058353433089,1.0,0.3731420521904912,0.3580553751649216,0.1274485386087019,0.954002793811252,0.0,0.6310523787172546,0.0,0.0,0.4645347363577068,0.0,0.0,,,0.0,0.0024959687300221,0.7871085084588421,0.0,C=CC=CC=CCCCCC,3,1.298163735,7563.000005237813
2061,0.5752498090177387,0.7402364901246621,0.0241057819830162,0.2926922271515624,0.5055383327697192,0.0472699035019176,0.0660693652398741,0.0356558182085154,0.3491235403836248,0.4105746971898957,0.0287893285198262,1.0,0.7049718257364244,0.3574502106085651,0.2569277275199929,0.9509634441289077,0.0060587090966886,0.3927991575658901,0.0218710152475709,0.0271096853185327,0.855787052399804,0.0381092107150754,0.0517241221226309,0.1916538483695535,0.0731219213435424,0.0171265447072314,0.204010582471861,0.4877183640762647,0.1047579727078456,CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1,2,2.884490628,500.0000000871622
2062,0.5749594456107252,0.9377565630325684,0.0219521368198103,0.2526657978921718,0.4517736105513664,0.0118621935246749,0.0107024066888152,0.0174071286365369,0.3491120281623418,0.3752558376287042,0.0476466162820331,1.0,0.5461543164739002,0.3576287038554166,0.1923992975632986,0.951961008379538,0.0,0.5357046194805045,0.0199170273522386,0.1033471492478692,0.8556532546092294,0.0457486943639503,0.0186525712284685,0.1933215058974736,0.0831011431271958,0.017508660502475,0.0348051453760578,0.4880207513954931,0.1334339246636193,CC=C1C2C=C(C)CC1(N)C1C=CC(=O)N=C1C2,0,4.208301586,14.999999990506112
2063,0.5741963815841407,0.751883207059073,0.0128031037827352,0.2824116494020499,0.4465759018617993,0.0118621935246749,0.0112147228999051,0.0308352895099682,0.3491353842391788,0.357024082986566,0.0578631915832049,1.0,0.5276914869950755,0.3569952804207985,0.158943953885229,0.9488618276020148,0.0,0.543234958805433,0.0116161706865896,0.024880933399369,0.855643817312565,0.0277486717965912,0.0196680965784518,0.1326369084534663,0.0688376228619024,0.0192855647654249,0.0348051439410886,0.4880207557150006,0.1438817570090214,Cc1cccc(C)c1NC(=O)C1CCCCN1C,2,1.692589614,4999.999998660989
2064,0.5736094727938019,0.713405088970106,0.0268374275025237,0.0561179202284173,0.4791856759535262,0.0479352866455109,0.1357744718060126,0.0558661705322723,0.3490888955612537,0.3538890924720146,0.0287893285198262,1.0,0.594376062601879,0.3574388043388102,0.153176665300615,0.8470029688261501,0.0060587090966886,0.3832251737248413,0.0243494190118711,0.0818739719676567,0.8556695902132431,0.0103605389184842,0.0381177917038407,0.1430637478078589,0.0215683802248714,0.0060459814369954,0.1745078616081039,0.4880000223372536,0.0574292822242132,CCOCC(O)COc1ccc(NC(=O)CC[SH](C)C)cc1,3,1.51780533,10000.000011211276
2065,0.9969800882881634,0.9365030961685424,0.0178744630732991,0.26962186307237,0.5266088882305747,0.07780820537402,0.0113789060077083,0.0229865197488916,0.3524263306286497,0.4838090578218167,0.0646643025609559,1.0,0.6845268613757659,0.3569614617239618,0.2292422103893681,0.9486971302152246,0.0354906758054016,0.5444060053920852,0.0162173811533557,0.0507703348022055,0.9970779008951044,0.0229708013364256,0.0532981751155022,0.2588317125527891,0.1017515693744008,0.0258096696278844,0.0609033638862324,0.4130334295500408,0.0913991899404912,OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1,2,2.892431984,517.9999998849507
2066,0.5740448473944559,0.9391298839290424,0.0116946099487321,0.2583448656566005,0.4937883409120713,0.0235816948864559,0.0115760542087495,0.030898091307775,0.3491409136446929,0.4174447966832539,0.0379892600421372,1.0,0.521864488778641,0.3568985984708718,0.1960131885898464,0.948328333228194,0.0053748415262029,0.4456224481841421,0.0106104416228156,0.024338748829441,0.856618115456498,0.0596270399611142,0.0198280670906399,0.2119430315672333,0.0456588129002588,0.0284110286262335,0.0348393634679021,0.4879541488435875,0.0575963394122015,CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21,2,2.712381692,599.9999997187355
2067,0.4423125433752211,0.7353959329860149,0.0387933252835566,0.2641444255854215,0.3731382734578425,0.0623985551137706,0.0095418815624963,0.0452565303609194,0.3473216030166102,0.4181764261964168,0.0365866178231742,1.0,0.5956316366898002,0.3585194091407122,0.1823488877183616,0.956152378990454,0.0241011737191578,0.5861496153806367,0.0351969253425764,0.0524705134128119,0.8556590424881388,0.0174717961865183,0.0287801605153356,0.0785322141342744,0.0737783374074686,0.008550308946055,0.0348440106318022,0.4879255116352595,0.0,O=C(O)C1=CC(O)C(O)C(O)C1,2,1.801437876,2750.9999997902123
2068,0.5751319981986145,0.7173502542456268,0.0154041053860923,0.0792897495086368,0.2761059578687784,0.0,0.1409533967327428,0.0051008047451051,0.3490604515200389,0.3834152086045149,9.134120781371808e-05,1.0,0.7695990299023102,0.3665686409462796,0.4190180437600868,0.8245677515277797,0.0,0.5909004623851648,0.0457894075178247,0.0,0.716659699626205,0.0103605389184842,0.0309840380956728,,0.0072535438822354,0.0657799124818156,0.1758087094926881,0.5353845872174949,0.329154756868861,Nc1nc(=S)ss1,2,1.692523313,3049.9999977433026
2069,0.4429232946850368,0.958890269910038,0.0355905698845978,0.237453647171979,0.5281860918431063,0.0716596736948607,0.0104279721234692,0.03465156876649,0.3468363843617503,0.4195469588988331,0.1048597143747431,1.0,0.5357348881478681,0.3579938872053806,0.1834415996734436,0.9536452758707448,0.0283439790657716,0.4149611968269882,0.0322910867261722,0.0805600482981736,0.8570301964214978,0.0706259862800821,0.0362645963855081,0.1840137908905422,0.0442842161190034,0.0475413723825206,0.0348759247107015,0.4878635345516238,0.0,CC(=O)OC12CCC(C)=CCC13CCC2C(C)(/C=C/C=C(\C)C(=O)O)OC3=O,1,3.249,218.95068378215026
2070,0.4403889765731019,0.9378960862042548,0.00730814149132,0.0157206987564146,0.4080734838567964,0.0223844605761725,0.1437070751675842,0.023359100457319,0.3515593589078971,0.3750359974448402,0.0581788614416027,0.9050331756899836,0.6342564995174518,0.3611231143999734,0.15881560264924,0.82349371307369,0.0056513233957859,0.5303384876462581,0.0398556060415581,0.0430122093720018,0.8535564800208967,0.0,0.0391774140579235,,,0.0,0.1749167069386609,0.4882730759149994,0.0,CCOP(=S)(OCC)SCSC(C)(C)C,0,5.159025491,2.000000001035725
2071,0.5742293516931751,0.7033593607432211,0.0012826857222035,0.2981082254992282,0.4479551229829397,0.0,0.007338125993807,0.0258805895575799,0.3524240717313606,0.2021661920144534,0.1429506324291177,1.0,0.3935362931913017,0.3609205489397284,0.086616326282053,0.968017532389744,0.0,0.5306663212546239,0.001163772202367,0.0,0.7117724067003626,0.0,0.006597401406238,,,0.0,0.0175201054688247,0.5355400123502323,0.0653599110819254,CCCCCCCCCCCCCCCCN(C)C,2,2.129556168,2000.0000008934048
2072,0.5740450841678577,0.9401964505828748,0.0356222411369979,0.0318500258734911,0.4489588489143398,0.0623518392175369,0.1359689691873428,0.0678879832254138,0.3449387317237716,0.4283572844631574,0.0292568759261472,1.0,0.665303006766096,0.362651152602968,0.1427311077220792,0.8459384873293875,0.0200862138970232,0.5378015596807174,0.0383398286668701,0.0572634389105794,0.8558908200087895,0.0,0.056359093521844,,,0.0,0.1745608401296517,0.4878245510881251,0.0710689716271198,CCN(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O,1,2.9276153330000003,375.000000188809
2073,0.6008754772309317,0.7295831662077967,0.0319523347651378,0.3174736505695833,0.4371099110398825,0.0583447743703362,0.0054717381767784,0.0448192733410219,0.349145318203918,0.553755045702222,0.0103079165089854,1.0,0.6925065862973249,0.3621109328736432,0.1711937207318041,0.9740116321744078,0.006048062309157,0.4289748143539797,0.0289901402632854,0.0,0.8573520337449688,0.0220989586662641,0.0539274587260919,0.0386961584659416,0.0072535438822354,0.0153675147345168,0.0348665560573238,0.4868694769052494,0.3132710072812373,CCOC(=O)Nc1c[n+](N2CCOCC2)no1,2,2.364851052,1050.0000000185985
2074,0.5742199151614169,0.7104835023912096,0.0162829826401947,0.2700841104868393,0.2761059578687784,0.0118621935246749,0.1358644100721409,0.0178181373447296,0.3489039719427137,0.3712428466085378,9.134120781371808e-05,1.0,0.82537849130958,0.3637825176083126,0.258555116206914,0.8453307136192508,0.0,0.5587542184127698,0.02629981501769,0.0,0.8556414144640553,0.0103605389184842,0.0244971118469406,0.0182557251738753,0.0072535438822354,0.0157079205457417,0.1745121532103981,0.4880208479272001,0.3484467134035433,O=C1CNC(=S)N1,1,2.441751228,419.9999999239018
2075,0.5958992566359773,0.7635214829521996,0.0242245491795166,0.2960794150394389,0.5197952849315148,0.0354438884111308,0.066069605709941,0.0283207108724649,0.3488975609361043,0.4063730903349877,0.0103079165089854,1.0,0.6718486812569063,0.3571960122295459,0.2778908440500076,0.9495034330818684,0.0,0.4067317042059907,0.0219787719329753,0.1014821512705185,0.8558553888156956,0.057811094369099,0.0440612452250206,0.2262227184212622,0.1606070682503456,0.0280421651960635,0.2040105838544624,0.4879714827697868,0.0956308900670958,Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl,2,2.389688717,1644.0000012944495
2076,0.6089579459063719,0.7636751944875517,0.0335121439458421,0.2957036247767656,0.5465929341298954,0.0,0.0660263095725721,0.0356681624263163,0.3526658934530983,0.3738066768252677,0.038731355634728,1.0,0.6048618686858487,0.3565304420875696,0.2592335370532053,0.9465563385742592,0.0,0.4884305302771359,0.030405344731596,0.1282154666922174,0.7360441830234363,0.0604406450624207,0.0537539227673426,0.3661253419637329,0.135836931736086,0.0241183180860422,0.2040017904840712,0.5229658383791057,0.2900494033820994,CCCc1nc2ccnn2c(Cl)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.156261343,300.000000320883
2077,0.5815848593054784,0.7611123235905091,0.0464498505512777,0.2668340124038656,0.5706605392531607,0.071063684859114,0.0115178432659203,0.0501054790574805,0.3472052036283688,0.4324282829215909,0.0292568759261472,1.0,0.6049861783478941,0.3570792227406385,0.2198705192376379,0.9492274810966482,0.0284849570395395,0.4154066238019187,0.0421436396616439,0.1599812007218193,0.9952025802201828,0.0296864255798489,0.0560400943263975,0.3368878497338825,0.2195846647258761,0.0170830471024723,0.0349669177671356,0.4852830791565172,0.0699845789749326,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.047795421,4412.000002208829
2078,0.3469590662810602,0.9361792138013684,0.0,0.2412041444066588,0.3732488819438992,0.0,0.0665650269255322,6.257541731269304e-05,0.3531034950988962,0.3498904034494427,0.0056875572180734,1.0,0.5867932511380751,0.35727042747059,0.4559869169510808,0.9498252269613496,0.0037644165305748,0.6245573352574116,0.0,0.0682843501770841,0.5970050535840665,0.0149541498338411,0.0284834550380873,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040426285018508,0.7857502774189493,0.0,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,2,2.244957764,1503.9999990263059
2079,0.5753730492737053,0.9375184996019282,0.0160810784061442,0.266465584974274,0.3599949460183251,0.0237243870493498,0.0658955189742698,0.0266641741212732,0.3489207248199524,0.4278017687230692,0.0286976568648714,1.0,0.8336334216138473,0.3611650336500069,0.2677070075589565,0.96920772109833,0.0173476362756684,0.5598022073644249,0.0145902552037499,0.1030401255171576,0.855853685571954,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0276655348544362,0.2040109963907547,0.487971292483575,0.234796002850335,CC1(C)C(=O)N(Cl)C(=O)N1Cl,2,2.560513233,541.9999993843928
2080,0.5760489723601971,0.7563104382358165,0.0313228686236861,0.2981285125248951,0.4725334965316439,0.0490990815729034,0.0660274112232734,0.0227033278928901,0.3473388417993687,0.4370102613244881,0.0098403691026644,1.0,0.6712237372935337,0.3570450542858128,0.2719869662575432,0.9490119490145588,0.0059250464290919,0.4683839526508475,0.0284190298306423,0.0463115495032625,0.8556833570816401,0.0261711219933694,0.036551151167115,0.1838818259606928,0.0598890502613808,0.0112819549522427,0.2040017866934322,0.4877173733717848,0.0603302280674521,O=C(O)c1c(O)cccc1/C=N/OCc1ccc(Cl)cc1,2,2.475,1024.0462916301358
2081,0.5735996136090973,0.7547398121722415,0.0296363744333814,0.2834122102543046,0.4741634347538422,0.0479161820785105,0.0115347497906178,0.0359596090204992,0.3524260863097473,0.4054324605447016,0.0576701923631538,1.0,0.5683439865699961,0.356755546929103,0.1664386558457019,0.9475899916710347,0.0121174181933772,0.3757729754405196,0.0268888848979005,0.0786267279707975,0.8557559622824384,0.0433205324008477,0.0316155285902194,0.1668335141112751,0.0882903002826941,0.0158471241275068,0.0348135505929684,0.4879926074160525,0.0576644163776993,CC(C)NCC(O)COc1cccc2cc(C(C)O)oc12,2,2.139025735,2129.999998702566
2082,0.4401421229091826,0.9361493678846704,0.0086145806528236,0.2657570333324885,0.4149191124618527,0.023439002723562,0.0111056320538193,0.019590580006277,0.3534119067487045,0.3506002983462191,0.0477382879369879,1.0,0.4877013888392812,0.3571299276870109,0.1640727619075107,0.9494470461951025,0.0,0.3832001007243844,0.0078159515813293,0.0,0.8536959788865968,0.0192038120407299,0.0129725639185078,0.1044116429214279,0.011514283189158,0.0112819549522427,0.0347633324773387,0.4881905253568486,0.0,CC(C)(C)c1ccc(OCC2CO2)cc1,2,1.874977059,2751.000000236395
2083,0.4394237999771953,0.7024466308562987,0.008008867950672,0.2959344401667145,0.1611874666934929,0.0126340903972739,0.0055280744737179,0.0113950958760366,0.3513009997544082,0.2318247421725416,0.0295314241124171,1.0,0.4632243813706226,0.3622342617751101,0.0715997301373125,0.9742888510690731,0.0,0.6891902216233023,0.0072663924857671,0.0267033702004007,0.7113007088135836,0.0,0.0053893374173512,,,0.0,0.0347353263334884,0.4883123266998702,0.0,CC(C)O,3,1.033770775,5559.999995748853
2084,0.5818371987416262,0.7852608844124503,0.047673152675231,0.2965699499229778,0.6051335183963313,0.048085974498192,0.014541561752652,0.0217087699937408,0.3468507097412559,0.4531486292410585,9.134120781371808e-05,1.0,0.5666083922665232,0.354424697177083,0.3527072655993105,0.93624681123665,0.0097736152339144,0.5222546032770692,0.0432535335213088,0.2462371026860654,0.9953606390388244,0.1033149137707801,0.04860297297686,0.7737618317676669,0.7796445516793453,0.039217488977285,0.0349822298819457,0.4852275369510256,0.0609519504191057,O=c1c2ccccc2c2c([N+](=O)[O-])cc3c4cc([N+](=O)[O-])c5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65,3,1.7375853980000002,10000.000003663534
2085,0.9956564991900764,0.753255597942607,0.0268255507828737,0.290121195251301,0.50765483766653,0.0463062409072552,0.0660274918885326,0.0306285980266002,0.3489074317703437,0.4627489552314845,0.0192231771562905,1.0,0.709564084939443,0.3569945133749811,0.2734164494129567,0.9488282315444306,0.0235595616841963,0.412770306733676,0.0243386433433307,0.0706502983327036,0.9951935057944165,0.0280403063703865,0.0437750823758258,0.257840184772558,0.1954581332901007,0.0112819549522427,0.2040017883347267,0.4132595138102203,0.103497350359352,CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,3,1.557232824,9999.999999980462
2086,0.4413146991783485,0.7258864356947954,0.0245373027969674,0.2768625589435008,0.4294691664977645,0.0703170081706861,0.005228384366832,0.0651931687236087,0.6554495132074218,0.4045533776860924,0.036668166789393,1.0,0.5756459485876599,0.3627266560110198,0.1610993928089532,0.9767602708351454,0.0124867798223561,0.5097640430777228,0.0222625312045401,0.0,0.8545436218580437,0.0291804224404794,0.039545122598667,0.0976758990440799,0.0274887336643547,0.0181379443109865,0.0348179648271274,0.4880976490357501,0.0,C1COC(OCC2CO2)C(OCC2CO2)O1,2,2.337,1068.863045959454
2087,0.5769664878340552,0.7312669392464074,0.0130723094281359,0.3019961790272579,0.4818712261156168,0.011719501361781,0.0117894681172616,0.0067413735579888,0.3253620622292326,0.3459383198697107,0.0576803150518898,1.0,0.490592388517777,0.356625668244197,0.1939116993412175,0.94702161512753,0.0,0.37977507806716,0.0118604191735062,0.0,0.8535995064600508,0.0188198835219952,0.0125290552261089,0.2070922111212666,0.0274887336643547,0.012091962873991,0.034752646221054,0.4882402712821357,0.049310077401138,CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.467474911,10000.000008855715
2088,0.443165782941211,0.7557710575739964,0.044751479641323,0.2602248085118802,0.5406106956943731,0.0944694717087177,0.0112869405262425,0.0365366094078136,0.3488774433042758,0.4464998461889326,0.0103079165089854,1.0,0.5758524152143912,0.3572091449110884,0.2730378187364764,0.9497815900758284,0.0468779553630784,0.4102162911528775,0.0406027190603616,0.0,0.8574539778630991,0.0506547867798778,0.0497924793852889,0.3012918512133613,0.3445980486591348,0.0185046945835322,0.0348910348236585,0.4878635049965363,0.0,CCOC(=O)C(C1C(=O)Oc2ccccc2C1=O)C1C(=O)Oc2ccccc2C1=O,2,2.6867660360000003,840.0000001819718
2089,0.574715596354441,0.7148673976223818,0.005103030542964,0.3622030318315505,0.2987700250050758,0.0,0.0096203990898715,0.0051008047451051,0.3545202965712822,0.2962408092667091,0.0205244918101572,1.0,0.4883884173433666,0.3583807551538255,0.1784464103126765,0.9558583687928716,0.0,0.5183395162537665,0.0046299455828738,0.0498191036720149,0.7166664758413801,0.0146520146520146,0.0065204943676218,0.042623743686067,0.0072535438822354,0.0046831970833925,0.0175680500561294,0.5354241674973885,0.1534202485736453,Cc1cccc(C)n1,1,2.427956502,400.00000021990274
2090,0.9965231928414038,0.9361520320708288,0.0150082147310912,0.2758467824680504,0.4385957152041518,0.0443065588501541,0.0660690447509931,0.0173262220466377,0.3524409639381137,0.5012205978974701,0.009205005846731,1.0,0.8717139287054304,0.3573470255733603,0.3340549845225809,0.9504051579066648,0.0119117249191058,0.3795841263171007,0.0136168531455972,0.0,0.9966170291049454,0.0491675528597614,0.0486077359226009,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040105768971962,0.4131885266160859,0.1510720703308807,COc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl,0,4.550046326,8.032999990974433
2091,0.5732470479340666,0.7518559107995889,0.0103010748431283,0.3264597878826055,0.3404179848404487,0.0,0.0114199648199921,6.257541731269304e-05,0.354292941139341,0.3022263813902621,0.0307410671113289,1.0,0.4643473538548384,0.356809279933157,0.1566176318341345,0.9479537953368246,0.0,0.5813749981590393,0.0093460965140712,0.024880933399369,0.601241383226805,0.0195360195360195,0.0057910956276587,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0174252536944637,0.535776554572571,0.1090066219666954,Cc1cc(C)c(N)c(C)c1,2,2.311464877,660.0000003780591
2092,0.5740523935247268,0.9352116753264904,0.0153486806943922,0.1190940819491869,0.529089612023833,0.0353011962482369,0.135593725848878,0.0291760973927409,0.3490893446016015,0.4734559005732032,0.1432251806153876,1.0,0.5330790880650355,0.3572206535769981,0.1479141055779405,0.8507725117713895,0.0,0.3877948967511399,0.0230132361128571,0.1084274737267556,0.8566552593266885,0.0514704013165773,0.0329430825442214,0.1178811018376512,0.0456588129002588,0.029405360275171,0.1745021817052725,0.487938600129605,0.0453386430737504,CCCCCCCCCCCCSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.528039002,124.99999990783232
2093,0.5959616361675473,0.936825069834233,0.0283220174587778,0.2666031968483561,0.4957397745107865,0.0460870040075247,0.0115244802040459,0.0417029430214304,0.3527079255309196,0.3985326079525499,0.0272950146459084,1.0,0.6491662968153997,0.3567641486101857,0.2210386588221287,0.9476568894996474,0.0057442031551818,0.3764213795696209,0.0256963775794256,0.0546670597081945,0.8558267518969136,0.0697774588230671,0.047530718156638,0.1585906661538335,0.0336417009830163,0.035420048746175,0.0348185638515114,0.4879857141961444,0.1686317239463148,COCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.498763914,999.9999989296088
2094,0.574723445572513,0.7654243694645301,0.0238207407114155,0.3168356613778268,0.4504524394501674,0.0227906934468565,0.0120208959238957,0.0109470005455328,0.347298633858885,0.4444419714042985,0.0103079165089854,1.0,0.6032112689264494,0.3563323109893303,0.2920609439902635,0.9453275197566184,0.0,0.3911895880984782,0.0216123992026005,0.0514484341479737,0.8560715962087627,0.0358135394354482,0.0254287171992156,0.1875018384258251,0.1284971402685741,0.0126959648826981,0.0348258120633985,0.4879665238224967,0.0711874349805298,CC(=O)c1ccc2oc3ncccc3c(=O)c2c1,2,2.153764944,1679.000000519701
2095,0.5755064354681363,0.9415491898299037,0.0469882618420792,0.0315068384082833,0.4380589338110415,0.0416530451411508,0.1359584966668302,0.0234889560792051,0.3454504288299739,0.44239975589303,0.0145387629168595,1.0,0.9170382934633784,0.3574423310925388,0.3237751098258313,0.8462989599642395,0.0247571351554202,0.5461431894365704,0.0486521434600671,0.0,0.8553306952308496,0.0309080689853293,0.062244283212355,0.0825005609803619,0.0479013483916122,0.0131380684921482,0.2040017899925778,0.4878883162165637,0.2104678530995186,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,3,1.470893915,9999.999993716005
2096,0.5741386444556518,0.7477550357098784,0.0049367564678635,0.2722301322134938,0.5016451424919962,0.011719501361781,0.0115555116969371,0.0305258283659999,0.3545202850699597,0.3212726330209492,0.0840502212424389,1.0,0.4798769654801361,0.3568910674395426,0.1822479024945957,0.9482977963910464,0.0,0.5052997292538401,0.0044790862233077,0.0528631719455289,0.8534790023228888,0.059310183305734,0.0141234939878277,0.3269690311380783,0.1087365193056161,0.0615596306431032,0.0347526313413023,0.4882402937536471,0.0561025212084904,Cc1ccccc1C(OC1CC2CCC(C1)N2C)c1ccccc1,1,2.905072353,400.0000000314283
2097,0.3449106862685847,0.7194988029674474,0.0,0.2961394123958143,0.3207102610655415,0.0,0.0661104566735614,6.257541731269304e-05,0.3545202965712821,0.333580117618909,9.134120781371808e-05,1.0,0.5845240895729156,0.3574676968639609,0.4130672573220097,0.9506843487056312,0.0,0.6300561228045363,0.0,0.0659184020214646,0.5810238801370875,0.0179449798006093,0.0174167632840595,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.2040193565471612,0.7860342428846807,0.0,Clc1cc(Cl)cc(Cl)c1,2,2.355664592,800.000000131922
2098,0.4423429890420838,0.9379379158620176,0.0156139274332429,0.2565386218808937,0.506110718842683,0.0345101948086376,0.0111166929434468,0.0060968568336358,0.3491062448396613,0.3999149190185734,0.0601811500159323,1.0,0.4906936592841689,0.3572313857634855,0.1899077891335913,0.9499700822648012,0.0,0.3663830759868177,0.0141664122411594,0.0524282837148027,0.8565632812284839,0.1516944170042678,0.0193421045727588,0.1974496636386022,0.0771232744034252,0.17103115133077,0.0348443622319089,0.4879116719316062,0.0,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,2,2.434670289,1243.9999985730021
2099,0.4430167682296899,0.9587640853349434,0.0467032205704784,0.2338673049923634,0.5968595280336261,0.0844364562550285,0.0109781023200405,0.0405062480765455,0.3468420113150867,0.4095645455203355,0.1848335774126655,1.0,0.5026962056172601,0.3576573933931871,0.1566957956719051,0.9520038468542584,0.0231499808134788,0.412524985075392,0.0423735205905066,0.0495786693231476,0.8567735883658482,0.0846553590727347,0.0410653945033282,0.2993880545777285,0.1046837804879966,0.0416335677978375,0.0348823569769158,0.4878635776206296,0.0,CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)O,2,2.367,2451.6521769531464
2100,0.5770383699691279,0.7194988029674474,0.0393356954809081,0.3766985001064744,0.3207102610655415,0.0379022711918217,0.0007830528968633,0.0306635998540255,0.3545202965712821,0.4520835988326698,9.134120781371808e-05,1.0,0.7793654527638874,0.3659431616967117,0.2624257381538217,0.9949987492244362,0.0178977024211786,0.6101761417918903,0.035689014205923,0.0,0.7243810055364456,0.0179449798006093,0.0369898002945446,,0.0217606316467063,0.0024334605870882,0.0347542071607232,0.488260424479042,0.4093623082597296,Oc1nc(O)nc(O)n1,3,1.411872129,5000.00000441223
2101,0.4413918726217578,0.5113698325026541,0.0067578534808685,0.300067544323631,0.3490461679268912,0.0118621935246749,0.0069977025045244,0.0064171610508044,0.3417791314747486,0.3118069043085547,0.0861037541776324,1.0,0.4264165177321695,0.361055806579516,0.1010859028750363,0.9686600397474115,0.0,0.5330623093392117,0.0061313553995079,0.0280895348853616,0.8546093257479264,0.0,0.0056707437827075,,,0.0,0.0348049520213618,0.4880212546292712,0.0,CCCCCCCCCC=O,2,1.622164001,3730.0000017677507
2102,0.4394279008714088,0.7537273231390108,0.008008867950672,0.3237757607258678,0.3607578458841398,0.0126340903972739,0.0123741283292551,0.0052246875684245,0.3548302623535325,0.3556388871949225,9.134120781371808e-05,1.0,0.4817984274499101,0.355961339560226,0.2547111926176263,0.9437358347791348,0.0,0.5790216453287497,0.0072663924857671,0.0235634225427433,0.7122079112825939,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0347353909342372,0.4883122261989066,0.0,Oc1cccc2ccccc12,2,1.789668078,2340.0000004563585
2103,0.5752726002966442,0.936589193756674,0.0197034778994041,0.2648210109988334,0.4976455805785548,0.0364649911756295,0.0118172714658252,0.0301176825572867,0.3490554456420994,0.3759082232828905,0.0868458497702233,1.0,0.5257399785118169,0.356598738889124,0.1595143782001266,0.9468418067073032,0.0,0.5268384758709228,0.0178768341085828,0.1319798640095089,0.8557279869203698,0.0294145149096662,0.0253862096529097,0.1505717923100381,0.0835286088292904,0.0095017667006965,0.0348113547039016,0.4877201212665315,0.0547420984851533,CN1OCCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O,2,2.520425885,1000.0000000041018
2104,0.576965451237023,0.7070429277457129,0.0094182386824758,0.2991153505844725,0.204328640270571,0.0,0.0660276361688326,6.257541731269304e-05,0.3252815627086129,0.3488264661950189,9.134120781371808e-05,1.0,0.7179401516282651,0.3595429107939057,0.3444845395893098,0.9611315043632044,0.0,0.5187864623930722,0.0085451051525655,0.0,0.7230952645121979,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.2040017804113529,0.5348788592152337,0.2082107903580994,C=C(Cl)C#N,0,3.544112712,25.00000001972574
2105,0.5742125920366534,0.9415536277293568,0.0468576179259288,0.0315052769403796,0.4579272288030428,0.0416530451411508,0.1359585416423979,0.0233143158319798,0.3454412329246381,0.4339704959669054,0.0433279551052323,1.0,0.8456910001889405,0.3574434415118288,0.2493914775622229,0.8462989361412218,0.0308771951977497,0.5458971914788988,0.0485336111061223,0.0,0.8553305637700876,0.0306533572446535,0.0623928975105179,0.0921160064967461,0.0628104440521866,0.0141535836420585,0.2040017907473027,0.4878883162199382,0.1892512728546773,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,3,1.512949747,9999.999999101656
2106,0.5737018273515988,0.941042326368684,0.0286901957679288,0.030900268707453,0.4350261347600939,0.0444082174570313,0.135983035953674,0.0281798153539628,0.3456810247038384,0.4637767101188719,0.0277482026646801,1.0,0.6739427978674244,0.3570073132538369,0.1990132339372173,0.8447476284330687,0.0158123780471452,0.4619864617572013,0.0290404267164741,0.0581993234944781,0.8566765565679129,0.0156635251828402,0.0368040385060845,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.1745503876443442,0.4878742987410267,0.0679709848215295,CNC(=O)Oc1cc(C)c(S(C)(=O)=O)c(C)c1,2,2.410458353,999.9999991248615
2107,0.4423323277202216,0.7264586420947673,0.0171697777073972,0.2690530342436182,0.350460179108956,0.0354438884111308,0.0660252760112627,0.0240574684608612,0.3468364987120858,0.3916293366377422,0.0379333314636816,1.0,0.6314166640446975,0.3614840426137429,0.1793432288998405,0.9701181238781704,0.0053372199503231,0.4100397893649652,0.0155780248199565,0.0583792032532485,0.8565746863221345,0.0,0.0233708658741096,0.0379734386122595,0.0160333704833553,0.0,0.2040017822199194,0.4879130846703391,0.0,CC(=O)OCCC(Cl)C(C)=O,2,1.94037597,2048.999997736368
2108,0.5740459723528943,0.7412235190154602,0.0158989687048437,0.2787752310511428,0.5286267115792815,0.0468780054471241,0.0112462292993442,0.038089187571531,0.6523544853995658,0.4577871994761915,0.065853480106604,1.0,0.5494589974165988,0.3572210099610191,0.1951818217896083,0.94985588467002,0.0,0.4185804078430137,0.0144250282861299,0.0264315859727644,0.8544995547655297,0.0649189951694966,0.0344152800643878,0.3294702487703188,0.0647797158847031,0.0393311077956501,0.0348037502904095,0.4881036446130923,0.0493630471305843,c1cc2c(cc1CCC(CCc1ccc3c(c1)OCO3)N1CCCC1)OCO2,2,2.829414218,565.0000006209816
2109,0.443584265717817,0.9378671496385004,0.022922068924563,0.0212419317091413,0.4998643363706979,0.0445051907864404,0.1429067536104803,0.0134201716986649,0.3490416900323184,0.4703123563400129,0.0584224106444807,0.8700758543576484,0.6390642110873281,0.3564733777108849,0.2141353370196928,0.826988789707164,0.006668792743928,0.4060701117806798,0.035847057344516,0.1260931810075578,0.8580689575817102,0.035639101606889,0.0458912993449412,0.2137599738063808,0.1035216651109652,0.0216162260325455,0.1748346668130843,0.4877542506320594,0.0,CCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,1,3.740234209,66.99999998369917
2110,0.5736067398917124,0.7079732450468235,0.0188285595518517,0.2909678982895906,0.3511075939432905,0.0353011962482369,0.0082345493841833,0.0333829212496863,0.3417122644911803,0.3571991319636893,0.0093728216963434,1.0,0.6093178434137029,0.3596580120398046,0.1390297096991824,0.9617584532621872,0.0,0.5071096873534029,0.017083026526104,0.0622072743309023,0.855675217956819,0.0,0.0246207825920614,0.0307023477131375,0.0048356959214902,0.0,0.0348127156331419,0.487994393025109,0.1113569997832943,C=CC(=O)NCC(OC)OC,2,2.123082959,1198.9999990854049
2111,0.5738910249846867,0.74537295657322,0.1375007422949781,0.2558110747600244,0.5978614530257162,0.1713897313488775,0.0074354074867251,0.1788838727515178,0.3524456210965752,0.3905008599680148,0.1811544925983227,1.0,0.6469994595147542,0.3607122263940066,0.1426743570234092,0.9669698562961772,0.128538647248225,0.517865403640857,0.1247535065821374,0.0814948914008186,0.8547756914508181,0.0883447703317518,0.1172489196899874,0.1697533177148041,0.5048577807666975,0.0407314254281156,0.034878979934139,0.488100378058861,0.1313722999422065,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,3,1.78927917,10000.999990676022
2112,0.5772979872763149,0.7768793103498493,0.032379896672539,0.3233201141587576,0.4171106875660485,0.0,0.0077668888827164,0.0189512428790639,0.3487910745044058,0.4785490061225519,9.134120781371808e-05,1.0,0.7189215514246986,0.3598604530396623,0.213190919914279,0.9633701625098102,0.0168131628776659,0.4738101153849429,0.0293780643307411,0.0924955588134447,0.8560841800925014,0.0549469009876922,0.0452996941783303,,0.071686106072974,0.0170505008063519,0.0348252995303843,0.4879679321198525,0.348155616905846,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O,2,2.021588253,2000.0000003624234
2113,0.4422989097547596,0.7265045426175925,0.0184207921772006,0.2933635201804705,0.3332721828183384,0.0362157852837298,0.0059398372824435,0.0241081754330358,0.3490430070839259,0.4268703532813384,0.0484803835295788,1.0,0.5249311953998944,0.3619091600199599,0.1192457734740852,0.9728139776485522,0.0119837555257806,0.4129362745409075,0.0167130619062157,0.0,0.8565196115348654,0.0,0.0178157163269171,0.0230484430189493,0.0145070877644708,0.0,0.0348411951625272,0.4879406294676476,0.0,CCCCOC(=O)C(C)O,3,1.28984452,7499.999991916642
2114,0.4423420901458701,0.7427499860638203,0.0140659949721886,0.3302464552364442,0.4261068554032295,0.0353011962482369,0.012375088180534,0.0199628429480521,0.3490394997472738,0.4558983432306905,9.134120781371808e-05,1.0,0.5389560385386571,0.3559656023907319,0.2342109351082282,0.9437693111451576,0.0,0.3931572860403369,0.0127619834413893,0.0,0.8565392926863501,0.0230495558237507,0.0186137364334471,0.1609798427396158,0.0305022958324329,0.0112819549522427,0.0348429721495678,0.4879341943988361,0.0,COC(=O)COc1ccc2ccccc2c1,2,1.887769968,2799.999998129808
2115,0.4426288918596637,0.7525674270359688,0.0288327164037292,0.2183504317839026,0.4900965917292987,0.0597974801701858,0.4201126362378156,0.0172932504010708,0.3468393761055812,0.4263933102206986,0.0103079165089854,1.0,0.6880675158046972,0.3572542153765539,0.3782754087626002,0.8651501928717281,0.0059250464290919,0.4145841989509943,0.0261597313266643,0.0302896683678868,0.8566968246019107,0.0304823088123889,0.0481394790887302,0.1861823190545704,0.1409481247369594,0.0097704595929938,0.9999738167619324,0.487863585661323,0.0,CC(=O)Oc1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I,2,2.150118107,4600.0000022183385
2116,0.5751805496108202,0.93637776725207,0.0116946099487321,0.2623587452856228,0.4264830105294347,0.0238309007783555,0.0660273388062968,0.0178311842302415,0.3491164427286236,0.3665582834556414,0.0301818480500531,1.0,0.6349775974714411,0.3572707553101376,0.2134750509299678,0.9500193895747334,0.0053748415262029,0.530073272937009,0.0106104416228156,0.0219728006738215,0.8557277556313498,0.0530159371077659,0.0257206920033384,0.0932083291302851,0.0190096627068851,0.0279307141149236,0.2040017846342455,0.4877223320372366,0.0859363942892761,CC1(C)CON(Cc2ccccc2Cl)C1=O,2,2.166153901,1634.9999987669655
2117,0.4394262149612289,0.9349715287678008,0.008008867950672,0.2658887327649273,0.3331273529208276,0.0126340903972739,0.0095499186415878,0.0108867060429725,0.3523817365804574,0.246454897469441,0.0681714385393314,1.0,0.4316844393716414,0.3585154244612081,0.1017626682389759,0.9562516270224212,0.0055595223406923,0.6067213023721982,0.0072663924857671,0.0,0.7121581324409523,0.0,0.005562476138556,0.0213118718430335,,0.0,0.0347353699034741,0.4883122771212456,0.0,CC(C)=CCCC(C)(C)O,3,1.277966587,7499.999994721555
2118,0.4422691443068689,0.7079197952283864,0.0104119242265286,0.2859514759157565,0.3139284669216426,0.0235816948864559,0.0082391360981882,0.0127756549743119,0.3417116002376595,0.4121419616847724,0.0205244918101572,1.0,0.511553798562162,0.3596653739093667,0.1359822208111756,0.9617404865703496,0.0,0.4142651390131494,0.0094466694204486,0.0265811120099755,0.8565192539006609,0.0,0.0121363048838056,0.0307023477131375,0.0048356959214902,0.0,0.0348392549416231,0.4879544092730615,0.0,C=CC(=O)OCC(C)C,3,1.330943364,5982.000000452105
2119,0.4426041252605464,0.7501115429952605,0.0208238484530572,0.2839400524471096,0.545433013918665,0.0471633897729119,0.011186070514815,0.0254887345313112,0.3488873103858662,0.4368091008701992,0.1546513989154712,1.0,0.4674773136134651,0.3570628341723587,0.1351858206084734,0.949091483167936,0.0118500928581839,0.4137637082107668,0.0188933388408972,0.0,0.8568424105109249,0.0084593446035109,0.0251342830652788,0.2384690259333017,0.0430793626475041,0.0060459814369954,0.0348578924826552,0.4878635238563674,0.0,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,3,0.8440000000000001,63971.82333443127
2120,0.5771801673692438,0.7692938788046911,0.0287733328054791,0.3258368471848611,0.3917479325186435,0.0,0.0077643047028526,0.0193726594955367,0.3488935209251792,0.4763979708224099,9.134120781371808e-05,1.0,0.7160360981276103,0.3598626725492307,0.2264230721259056,0.963374240183716,0.0111656055526925,0.4745615758276129,0.0261058529839621,0.0616637058756298,0.8558750172309135,0.0457145389613169,0.0391499429759882,0.0196170533554805,0.0512502846513989,0.0152764963113409,0.0348155393601337,0.4879707581992428,0.397086481854545,Cn1cnc2c1c(=O)[nH]c(=O)n2C,2,2.211331512,1107.50000045614
2121,0.4422732713349036,0.9380648692645628,0.0104119242265286,0.2412263743215928,0.4610640717913395,0.0235816948864559,0.0094809894388875,0.0117588753081838,0.3472972569629117,0.3919983513578094,0.1155438370822358,1.0,0.455786762203426,0.359006855341885,0.1333473612394092,0.958637523779432,0.0,0.4129307918503997,0.0094466694204486,0.0561790697707233,0.8566090374609548,0.0984556941960383,0.0122994645794769,0.0959199059632141,0.0190096627068851,0.1464495539323526,0.0348393450301413,0.4879542709213429,0.0,CC(=O)OC12CCCC(C)(CCC3C1CC3(C)C)C2,3,1.54721497,7500.000004582904
2122,0.5758005557036363,0.7318329160466055,0.0182149290366,0.1158299975988756,0.4153897582779406,0.0126340903972739,0.135877716305643,0.01978966698215,0.3473641150657522,0.3532013467116952,0.0095658209163945,1.0,0.7255323774157062,0.3572616128863369,0.3046425182122803,0.8452607849662302,0.0,0.5747144318252556,0.038196153086331,0.024338748829441,0.7189180048106483,0.0220989586662641,0.0316471540640018,0.0994237485677927,0.0349164124699611,0.0230703566295148,0.1745218625855915,0.4883121139739349,0.1706628001827563,OC(=S)Cc1nc(-c2ccccc2)ns1,2,2.674532311,500.0000004224936
2123,0.4413979061778956,0.7298471477601691,0.0067578534808685,0.3293047659835881,0.3394917832241124,0.0118621935246749,0.0109539145288333,0.0059087712177403,0.349055512001137,0.3258670316635196,0.0197823962175663,1.0,0.4810624671674383,0.3572364775335223,0.1993293912215254,0.94996581961244,0.0,0.5274132675087955,0.0061313553995079,0.0524282837148027,0.8556416464871105,0.0051802694592421,0.0057757613643392,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.0348050346744536,0.4880212085215392,0.0,CCC(=O)c1ccccc1,2,1.472,4525.65365012297
2124,0.5751927022995977,0.7474289383811842,0.0190106692531522,0.3494197890713202,0.4031136147122005,0.0,0.0107226475184364,0.0046793881286322,0.3490929495913232,0.4040688680608947,9.134120781371808e-05,1.0,0.59696262034516,0.3574193465966059,0.2412142332724818,0.9509959464945684,0.0,0.4845918335179972,0.017248253443724,0.078529501029868,0.8556806605719144,0.0231113592555256,0.0191333052516532,0.1242134620225187,0.017271424783737,0.011453671630525,0.0348053983137578,0.488019912134027,0.1780116588884801,Nc1cccc(-n2ccccc2=O)c1,2,1.908284493,2300.000000638971
2125,0.5732574808164832,0.7107491491897168,0.0207129990696569,0.3091405770578906,0.3844529076357977,0.0235816948864559,0.010944217090271,0.0129009387924007,0.3473638237920222,0.4628308671915379,0.0190403006249754,1.0,0.5828220061871573,0.357247220461372,0.1827685576388846,0.9500500083609392,0.006048062309157,0.4287435780663888,0.0187927659345198,0.0,0.8565211000354067,0.0063445084526332,0.0176992891971833,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348394207035444,0.4879538727773016,0.0813936518073352,NC(=O)OCCCc1ccccc1,2,2.208061071,1109.9999998632395
2126,0.5769654142230614,0.5058446587882522,0.0174271066331479,0.3218295982830667,0.2013510263114029,0.0126340903972739,0.0051934781190973,0.0119034857091006,0.3252552612158697,0.3098862954840899,0.0095658209163945,1.0,0.6568006090729647,0.3622825567844095,0.161831950948488,0.9755250160056508,0.0,0.5016806465968391,0.0158114976383326,0.0,0.72302713618154,0.0,0.0111721407005745,,,0.0,0.0347352943650694,0.4883122784718806,0.210294803644715,N#CCCO,3,0.950391984,7967.999995145231
2127,0.4422727393401935,0.9354299821533936,0.0104119242265286,0.2659761641665745,0.4078327408124447,0.0235816948864559,0.0096291073747912,0.0117588753081838,0.3418180383210712,0.3922223307154397,0.0776459182479123,1.0,0.4690575440755698,0.3585072576320238,0.1309671509750878,0.95621018145563,0.0055595223406923,0.4166625706695364,0.0094466694204486,0.0302896683678868,0.8566085430480209,0.0,0.0120465624611646,0.044991959838136,0.0024178479607451,0.0,0.0348393268819349,0.4879543295866845,0.0,C=CC(C)(CCC=C(C)CC)OC(C)=O,3,1.447813115,7499.999998189922
2128,0.5760200105978905,0.9351948028987188,0.0127833092499851,0.2618783066721413,0.2993397642057884,0.0232150364938231,0.0037261386582918,0.0384734649976005,0.3544866048859644,0.3700264062084443,9.134120781371808e-05,1.0,0.5957476591818884,0.3638752034459235,0.1154319996156755,0.9825278244992496,0.0,0.2211575031234274,0.0115982112390222,0.0,0.9951906075440764,0.0155408083777263,0.0195243386186017,,,0.0111071771362334,0.0347680074041274,0.4876978282613025,0.1708196327485125,C[N+]1([O-])CCOCC1,3,1.094499601,9424.000002059747
2129,0.5771388187119857,0.5116239640979914,0.0188364773649517,0.1190883954664627,0.2904098105702824,0.0,0.1356865130398483,0.0116935227170212,0.3250768564545201,0.3228043960858335,9.134120781371808e-05,1.0,0.7475267506214778,0.3641043794746008,0.3227595774796942,0.8490872040952623,0.0,0.5287289866690343,0.0352651712433325,0.0503346741482759,0.7232327402201848,0.0,0.0240657879523545,,,0.0,0.1745105943307349,0.534832082345534,0.2664103270870908,N#CSCCSC#N,1,3.460067532,50.000000006316526
2130,0.4426042435303516,0.7355935471432878,0.0208238484530572,0.2714907808085737,0.3681836285694496,0.0471633897729119,0.0660252647088331,0.0309243522174328,0.3489071412869304,0.4734035455022113,0.0284588517551007,1.0,0.6495281279762353,0.3625233386844693,0.1841796191554196,0.9746728841459495,0.017187312808507,0.411782847464653,0.0188933388408972,0.0,0.8568385005012822,0.0,0.0299815140756869,0.0268512759476997,0.0345428495674741,0.0,0.2040017826806709,0.4878636630406749,0.0,CCOC(=O)C(Cl)C(=O)OCC,1,2.687114088,399.99999971251157
2131,0.3449653970712545,0.7264404763356758,0.0,0.2673264082281334,0.269368765127937,0.0,0.066121779320304,0.01144220062262,0.3473126652411359,0.297898498074705,0.0080257011527572,1.0,0.6057949871804893,0.3595445277368552,0.2946054746408446,0.9607114576867444,0.0,0.6737939139946495,0.0,0.047738617101573,0.5733506399324828,0.0,0.0168001317440163,0.0182557251738753,0.0145070877644708,0.0,0.2040193776287988,0.7893202027537685,0.0,C=C(Cl)C(Cl)CCl,1,2.669851078,341.0000001925811
2132,0.5732471599736428,0.7295845688355314,0.0170589283239969,0.3475133420249134,0.339655642293069,0.0118621935246749,0.0109626160762273,0.0059087712177403,0.3473602658162276,0.332544825522575,0.0103079165089854,1.0,0.5779876282767465,0.3572099755272163,0.2048834598401712,0.9498788886369376,0.0,0.5264864603084529,0.0154774519135791,0.0492196822288101,0.8556414780521602,0.0115556796277628,0.0114926373404192,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348050514397074,0.4880211463325977,0.1097218404565544,CC(=O)c1ccc(N)cc1,1,2.549942486,381.0000001113899
2133,0.4428665098173843,0.9591642145642268,0.0423484233654664,0.2360457714158272,0.5734464359495713,0.0835218672195356,0.0660258373672607,0.052932484610884,0.3488290476866186,0.4095787470131647,0.1237527452134492,1.0,0.5597018123509394,0.3575793810570076,0.1829152319112085,0.951594017042374,0.0465162688152582,0.4196175943211497,0.0384224421256801,0.1788598616642356,0.8570930799084896,0.1049502958620455,0.0484707872864712,0.3127202714201423,0.2075537705064263,0.0749644561947271,0.2040017920269482,0.4878635274578463,0.0,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,2,2.161422183,3593.0000002321335
2134,0.575052020036827,0.7409054749816683,0.0087095944100239,0.1154007639204599,0.2764992474443263,0.0,0.1357576158774948,0.0040623049410237,0.3490470701003664,0.4115893565022034,9.134120781371808e-05,1.0,0.7602031143040302,0.3602019484069336,0.2448256971452762,0.848050349386236,0.0,0.4902494942982969,0.0180456529157163,0.0809072029717376,0.8556795483335485,0.0103605389184842,0.0190998994520935,0.0182557251738753,,0.0279806577820939,0.1745136252919136,0.4880200228974811,0.1841174381987498,Cn1sccc1=O,1,2.69022248,235.000000057599
2135,0.5736106686815623,0.7159133880767313,0.0151744888061917,0.2954249015407194,0.3988804520540302,0.0235816948864559,0.0660272636706903,0.0123925489593366,0.3491107271917817,0.4636260838263124,0.0295314241124171,1.0,0.6590524354643752,0.3574488267004108,0.2135125650997941,0.9509301558090428,0.006048062309157,0.4299016974890727,0.0137677125051633,0.0468537340731906,0.8565526483382266,0.0125062767852494,0.0247625625861203,0.0772602848334599,0.0287632497431238,0.0060459814369954,0.20400178387153,0.487954001173656,0.0896482374773158,CC(C)OC(=O)Nc1cccc(Cl)c1,2,1.963308397,2325.000001752824
2136,0.4415757807835159,0.7620657191988471,0.0135157069617371,0.2896456347263841,0.404153370285239,0.0237243870493498,0.0660917773980631,0.011754967018168,0.3488949841541134,0.4033830144761092,9.134120781371808e-05,1.0,0.6459937053042618,0.3568949533816174,0.3896160850508417,0.9481901520006898,0.011480731229205,0.535001557459277,0.0122627107990158,0.048677497658882,0.8558238686634916,0.0260880415912947,0.0234253539942458,0.1116953048231285,0.1323839235092896,0.0094468459953054,0.2040106109875434,0.4879715004987504,0.0,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,2,2.586736529,588.0000000169374
2137,0.4411027722083243,0.938526106171528,0.0109622122369801,0.0212420887549476,0.4347753144468563,0.0335766908642588,0.1429066422649338,0.020098969839341,0.3472888235298894,0.4285035766929377,0.0666872473541497,0.8834739002539675,0.5948580984133808,0.3585535127492271,0.1481884673386778,0.8269885996187211,0.006668792743928,0.5320712614108487,0.0249959591242973,0.0622072743309023,0.8541085350824036,0.0144937570657892,0.0320189999844475,0.0554854058182344,0.0145070877644708,0.0157079205457417,0.1748346622895329,0.4882527209616132,0.0,C=C(C)C1CCC(C)(OP(=S)(OC)OC)CC1,2,2.745627462,500.000000283458
2138,0.6057674597564369,0.7311822560210377,0.0110691027138304,0.3422136714355682,0.4367830045388777,0.0,0.0116810308902457,0.0193747825076058,0.3530544720082563,0.3268699177329743,9.134120781371808e-05,1.0,0.527761742575071,0.3566944172457558,0.2133218968271291,0.9473593764965512,0.0,0.518297457918472,0.010042923079686,0.0616637058756298,0.7428553934476129,0.0145902112202397,0.0198046646989581,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0193487177784868,0.5239096102441937,0.219285905041333,CN(C)/N=N/c1ccc(-c2ccccc2)cc1,1,2.812,347.33740354727115
2139,0.5769658684471819,0.7268994240691413,0.0198301629090045,0.2234503351206128,0.3154004750684419,0.0235816948864559,0.209179409754956,0.017655373028696,0.3253475353630507,0.4417828336758085,0.0174308309060331,1.0,0.7659588980118214,0.3622125523804659,0.2502727200571474,0.9736047189467106,0.010716429866214,0.412253768423561,0.0179917745730141,0.0,0.8565196004496248,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.5908965417449715,0.4879543428505916,0.1176854275479476,CCOC(=O)C(Br)C#N,1,2.660079081,419.9999998670952
2140,0.5815788310704326,0.7613507573634468,0.0222807260634612,0.3169293054114127,0.4304203722318417,0.0231092936466027,0.0127560208652861,0.0050394769050991,0.347380934285933,0.5134120546364509,9.134120781371808e-05,1.0,0.6203749516363987,0.3556545179436317,0.305770463149249,0.9422450317021496,0.0048868076169572,0.437275198881389,0.0202151541818573,0.0235634225427433,0.9952012345425114,0.0532217777095667,0.024975815944857,0.1859949737139942,0.0768312661215753,0.0206955916030278,0.0349606156574594,0.4852857115347926,0.0791360293744571,O=[N+]([O-])c1cc2c(ccc3ccccc32)o1,1,2.686306384,438.99999957387894
2141,0.5739352617414151,0.9372837264768528,0.0142876937389892,0.2600113429518306,0.4737627575576498,0.0,0.0078538673440454,0.0346746551438884,0.3538103271285817,0.257365596281617,0.1702450439649781,1.0,0.4514916853813205,0.3604395131100874,0.1029892390200645,0.9659317606459462,0.0,0.6266990812403472,0.0129631292541441,0.149788981906486,0.5899618185892013,0.0422344680538519,0.0198580241941501,0.0596229487473017,0.0072535438822354,0.0157079205457417,0.0174816078820326,0.5356425888719492,0.177995443803056,CC1(C)CC(NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,2,2.135,2165.6064191054334
2142,0.4414170559041683,0.7294938776174964,0.0067578534808685,0.2989192948472534,0.3203385613453064,0.0118621935246749,0.0660252270902242,0.0053620662121454,0.3473831282947258,0.3667343754897295,9.134120781371808e-05,1.0,0.613523275471339,0.3572687968570482,0.3012368186817547,0.9501096188696792,0.0052035572827264,0.5550756046179139,0.0061313553995079,0.024338748829441,0.8556411927086105,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.2040017821940759,0.4880212188014722,0.0,O=C(Cl)c1ccccc1,2,1.741349375,2549.9999991970144
2143,0.4411006470201035,0.9378607960323252,0.0109622122369801,0.0212426835293294,0.3683718712999875,0.0335766908642588,0.1429065452773261,0.0206073596724051,0.3513570502071282,0.4281747329367531,0.0484803835295788,0.888684972118303,0.6313963184618377,0.3614829778888187,0.1357717498104665,0.8269886285255389,0.006668792743928,0.5322888811903934,0.0249959591242973,0.0622072743309023,0.8540015597960631,0.0,0.0318078586889051,0.0182557251738753,,0.0,0.1748346592768853,0.4882528157100643,0.0,CCCC(C)OP(=S)(OC)OC,1,2.834089356,311.00000002169924
2144,0.5956511312301129,0.941231079551004,0.0321384033729883,0.0315769349262581,0.4741089191027995,0.0325460239323564,0.1359400150782659,0.026067550764533,0.3468164031444198,0.4293128744822681,0.045955066489251,1.0,0.7211067147827331,0.3574604492052847,0.2196595020072602,0.8451215726022366,0.0099489743934044,0.3751108128141973,0.0423124584687774,0.0236892679203112,0.8550568298524894,0.0317100888259794,0.0521728492824885,0.0748534228538246,0.0215683802248714,0.0193745940004756,0.1745520980668247,0.4879704525900592,0.1802598465191122,COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,2,2.454421954,1150.0000003241869
2145,0.5746451093009368,0.9354215504637236,0.0012826857222035,0.255593157010839,0.4841192497144715,0.011091493833384,0.0074542490706749,0.0553512342589235,0.3555647057409227,0.3563432601956119,0.1410900987139753,1.0,0.4293264224059144,0.3607615006227421,0.1064531207915278,0.9673395468395491,0.0,0.5229706709700236,0.001163772202367,0.0814948914008186,0.7123338055755868,0.0236254486018528,0.0151803573471322,0.1385285067830079,0.0072535438822354,0.0636669036735577,0.0175580508262164,0.5354396335820668,0.12988274515439,C[N+]1(CCN(C2CCCCC2)C2CCCCC2)CCCCC1,2,2.674996726,650.0000003584706
2146,0.574105283420997,0.7396048929840754,0.02182149290366,0.2928123888084133,0.3723156142537167,0.0118621935246749,0.0660853738866871,0.0061593388539178,0.3473228541213561,0.3964985239295804,9.134120781371808e-05,1.0,0.7771440570131234,0.3574460749207625,0.2998706687479606,0.9507666743856364,0.0059863973747327,0.5850081197898425,0.0197984949982938,0.024880933399369,0.8556443846425035,0.0161929921688284,0.0294833322423852,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040105999855898,0.4880204050034531,0.1911064513488312,NC(=O)Nc1ccc(Cl)c(Cl)c1,2,2.612877061,500.00000016469426
2147,0.5744844008360321,0.9422871153181755,0.0173637641283477,0.0312204217224918,0.5403611408535971,0.0208265225705754,0.1359188724372908,0.0772837100345891,0.3467968430835673,0.4117769804445097,0.0312369534799633,1.0,0.6168722376246184,0.3566308122553668,0.2040135045692354,0.846393108307031,0.0099489743934044,0.5336270373129128,0.0278515112875127,0.2476554051885131,0.8550262106309704,0.0466891414601171,0.0466597258265869,0.2930867252156751,0.1055262482315027,0.0304951043910097,0.174551630149175,0.487990471713106,0.1311901558859886,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,1,3.034244882,410.00000002612404
2148,0.4423043637268369,0.7078127092388223,0.0104119242265286,0.2272918004011677,0.2677615743295912,0.0235816948864559,0.2091793569644602,0.0186721526948241,0.3490301966068271,0.392058248058495,0.0095658209163945,1.0,0.6583267817980005,0.3626378016624904,0.1936185553275203,0.9753570153648986,0.0,0.4055329221281002,0.0094466694204486,0.0233178474462912,0.8565139623779996,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.5908965414377826,0.4879505871079873,0.0,COC(=O)CCBr,2,2.01860169,1599.9999984969977
2149,0.441399217102012,0.7346656341399042,0.0067578534808685,0.261364449832918,0.4001111784610328,0.0118621935246749,0.0101430829150915,0.0059087712177403,0.3472998286325224,0.3120575848998356,0.0504321221210816,1.0,0.4404498856054729,0.3581083178326562,0.1423386076392617,0.9542522645661086,0.0,0.5255655636693581,0.0061313553995079,0.0,0.8556384831473745,0.0181055276248427,0.0056286346162881,0.1233764691197039,0.0599266313583953,0.008550308946055,0.0348050583328116,0.4880211599105402,0.0,CC(=O)/C=C/C1C(C)C=C(C)CC1C,3,1.568,5199.766013348587
2150,0.595980720587854,0.9361523287899892,0.0306102654446841,0.1184584113653922,0.4727093182545624,0.0354438884111308,0.1356451859935836,0.0588150848995825,0.3488786979439343,0.4183157990313809,0.0565567006050583,1.0,0.6738908901788486,0.3602430048304736,0.1678599630461627,0.8493943757668144,0.0,0.4107806489327328,0.036859970187317,0.085352973795941,0.8565815022212561,0.0335088210071293,0.0523461880393348,0.0308713641796917,0.0280128784762777,0.0108276579217164,0.1745016990661854,0.4879124659528855,0.2473289415318819,CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,1,3.400587719,124.99999996402207
2151,0.5766559481477749,0.7555436804052987,0.0423405055523664,0.3146401188994104,0.5280307626775136,0.0462296961704186,0.0113047797509415,0.0619021204559028,0.3491382707607861,0.4168868034450183,9.134120781371808e-05,1.0,0.6565903687947164,0.3568686692957789,0.2172265332039634,0.9483044233236604,0.0,0.3763017963528634,0.0384152583466532,0.1646291826758684,0.8558470991631993,0.0478061570484264,0.0598901276776757,0.2064036983774684,0.1076950569736993,0.022413098784014,0.0348246514450475,0.4879629296417833,0.2329649035130704,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,2,2.293626559,1950.0000002065638
2152,0.4400362586546891,0.9356386897322146,0.019671806647004,0.2540757991350094,0.3683784843380514,0.0369876821563288,0.0082308358015619,0.0371019922822408,0.3417686050353639,0.2968899224630686,0.0197823962175663,1.0,0.5048191033865701,0.3596989774549588,0.1143505040082547,0.9620181786967926,0.0053748415262029,0.4986117507560142,0.0178480989924749,0.0236892679203112,0.8532399708569605,0.0,0.0179230819556746,,,0.0,0.0347624609889896,0.4882076170391639,0.0,C=CCOCC(CC)(CO)CO,2,1.548300943,4930.000001526465
2153,0.5754066398877928,0.94178881135711,0.0670480413309843,0.0320208809090627,0.6327143614036005,0.1075918622110418,0.1360001480187027,0.0630289510178886,0.3449565404411351,0.4647257900453794,0.0615103368535179,1.0,0.6538088850907616,0.3563740251448805,0.2421882824394431,0.8461016300653083,0.0301293208455348,0.4770462701073537,0.069862251037158,0.1839840939887816,0.8556622533334823,0.0424979114162727,0.0865692720002782,0.6195448306287952,0.1481929478839364,0.0302299071849775,0.1745704944694256,0.4878236837962163,0.0542474227052985,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,2,2.579221626,1975.9999979338938
2154,0.4394259714372732,0.9351943853117588,0.008008867950672,0.26199791511176,0.3509810808940965,0.0126340903972739,0.0075819607323797,0.0108867060429725,0.3524243456878653,0.2424226820519015,0.0871203979564932,1.0,0.4149321522729426,0.3605032605456835,0.0863440821421613,0.9659089355145752,0.0055595223406923,0.6738001743785279,0.0072663924857671,0.0,0.7121587564020411,0.0,0.0056484935937131,0.0220629595605014,,0.0,0.0347353678711593,0.4883122711042198,0.0,CCC(C)(O)CCCC(C)C,3,1.3838620119999998,6540.000003566265
2155,0.3438713670316857,0.7099699431053086,0.0,0.0921950486484323,0.238286411496581,0.0,0.640947741509502,0.0089880576765335,0.3524582518222575,0.271872731580191,0.0205244918101572,1.0,0.5734579813760039,0.3590221393310336,0.2055768314945631,0.4913855048721475,0.0,0.606423562232957,0.0,0.0,0.5749324691854482,0.0,0.0116601088621997,0.0129087470659252,,0.0,0.2040115839042415,0.7886573769619332,0.0,CC(C)=C[SiH2]Cl,1,2.780515328,200.00000014806716
2156,0.5771445375591988,0.7117942853537995,0.0224905481106118,0.3633039492590084,0.333360858629716,0.011719501361781,0.0098290536461117,0.0072497633910528,0.3253208432707577,0.3794669491940792,9.134120781371808e-05,1.0,0.653662099173727,0.3581660485669296,0.2552057454956741,0.9547854120106888,0.0,0.3696014373487292,0.0204055243260717,0.0,0.8533481679368711,0.0,0.017545117482092,0.0451049125951579,,0.0,0.0347571463040243,0.4882212076983105,0.2144174126984827,COC=CC=C(C#N)C#N,1,2.8265218310000004,200.00000002319348
2157,0.4422704201588885,0.7069586131441573,0.0104119242265286,0.3036448528206671,0.3318543912398896,0.0235816948864559,0.0065248263078677,0.0127756549743119,0.3473368216284626,0.3913881496296068,0.0584224106444807,1.0,0.4827784193909291,0.3613932031062305,0.1098317937321032,0.9703153075005398,0.0,0.4099123816230113,0.0094466694204486,0.0302896683678868,0.856516965465052,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392757042571,0.4879543774571225,0.0,CCCCCCOC(C)=O,3,1.158963996,10000.999990159266
2158,0.5747254309117558,0.7518790610088679,0.02549139927552,0.117665092767813,0.4855948846497382,0.0244962839219488,0.1356455846885979,0.0224651935435932,0.3472663928598798,0.3707655745078866,0.0245362710914386,1.0,0.7060960735626745,0.3574235646982079,0.2829858435476738,0.8493047273880293,0.0110650299127928,0.5250256970238178,0.0322156570463892,0.0714788865774005,0.8556535351960373,0.0357150812631811,0.0376387407451181,0.2435065612347295,0.1058771363726667,0.0206955452883926,0.2040017892138811,0.4880121305089514,0.1131854259582973,N=C(O)CC1Sc2ccccc2N(c2cccc(Cl)c2)C1=O,3,1.647137714,7499.999993117578
2159,0.4414377058316794,0.9367291368957432,0.0184207921772006,0.2515014298340834,0.5211295977037189,0.0362157852837298,0.0114424957831104,0.0167329018434002,0.3490758066655719,0.3666062467305353,0.1519575647313776,1.0,0.467973991859375,0.3569163851314976,0.149222047101244,0.94835456932273,0.0,0.3825864479926359,0.0167130619062157,0.1322966214058372,0.8556561190048154,0.0422522246226474,0.0186462378949498,0.220019163531166,0.1298698159278837,0.0210623418755736,0.034808505053388,0.4880052274493794,0.0,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21,2,2.571183402,999.9999999937553
2160,0.44225194921762,0.7069455370200157,0.0147667214315406,0.3323545522924074,0.204328640270571,0.0244962839219488,0.0053289555922415,0.0112589689847476,0.3472448454013676,0.3928920296580646,0.0197823962175663,1.0,0.5593394369276623,0.3624045279040748,0.1303713858964276,0.9748963137246416,0.0059250464290919,0.580236525599334,0.013397747885275,0.0280895348853616,0.8556534378481857,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.0348385173973614,0.4879531147710584,0.0,CCC(=O)O,2,1.4547217630000002,2600.0000009398277
2161,0.5763593579188202,0.7204750624706884,0.0149686256655911,0.3583560067679479,0.4368544845990502,0.0,0.0119816646889812,0.0101390340728975,0.3523226474071715,0.3539089131375018,0.0205244918101572,1.0,0.5331268230072321,0.3561769863094048,0.2370202992300973,0.9448612941687712,0.0,0.5085398956379334,0.0135809342504624,0.0497904852353766,0.7198014779649283,0.0207855129896807,0.0204316135344067,0.1246781428354114,0.0345428495674741,0.010122882129478,0.0177154084164059,0.5351865929278339,0.2262277566144718,CC#Cc1cc(C)nc(Nc2ccccc2)n1,3,1.473786615,7500.0000003085615
2162,0.4422891298888864,0.7121898505676487,0.0184207921772006,0.2981370364038128,0.371413791999727,0.0362157852837298,0.0660272156302916,0.0179377671254238,0.3473416117028763,0.458176452997251,9.134120781371808e-05,1.0,0.6625478171066529,0.3574603566619834,0.2675149552387199,0.95090417594659,0.0059250464290919,0.3934531207510635,0.0167130619062157,0.0219728006738215,0.8556745096034148,0.0125062767852494,0.0237411127506494,0.0925898439424116,0.011514283189158,0.0060459814369954,0.2040017831565095,0.4879370585705515,0.0,O=C(O)COc1ccc(Cl)cc1,2,2.341478749,850.0000000369522
2163,0.5736087122149252,0.7283740304568236,0.0195292860112037,0.3554444183548954,0.3859479127126928,0.0244962839219488,0.0107062610719399,0.0111961671869409,0.3470594423943069,0.3604187353246434,0.0103079165089854,1.0,0.59696262034516,0.3574361101484198,0.2098454490435748,0.9509706518760328,0.0,0.556796555708705,0.0177187909699897,0.0492619119268194,0.8556465906241206,0.0125062767852494,0.018252935524315,0.0875427469283028,0.0305022958324329,0.0060459814369954,0.0348063913613269,0.4880122819455871,0.0960845365395144,C=C(C)C(=O)Nc1ccc(O)cc1,2,2.203148091,1110.0000008115326
2164,0.9965234413937728,0.9361514594499464,0.0012826857222035,0.2754217960164242,0.4904638874039991,0.032587057488373,0.0119099004131452,0.0258805895575799,0.3524231230960263,0.4640746255334036,0.0186794855553118,1.0,0.5566600735976598,0.3565875760766925,0.2084986626845614,0.9468233838100134,0.0116527067245972,0.531173804939193,0.001163772202367,0.0286317194552897,0.9966171587406216,0.0130729454240012,0.0234690413482033,0.22600832512725,0.0391923478606474,0.0130272794573251,0.0608763299654487,0.41318852786833,0.0541530598750298,CN(C)CCC=C(c1ccccc1)c1ccc(C(F)(F)F)cc1,2,2.504294118,1000.0000006786485
2165,0.5772648779196745,0.7753382510407384,0.0392406817237079,0.3224585398894047,0.4389021580039741,0.0244962839219488,0.0077692662811353,0.0301476364464989,0.3472100750956892,0.4723263093705604,0.0097486974477096,1.0,0.7307757201635691,0.3598604928317371,0.2292211022038784,0.9633702602590178,0.0170906519817845,0.4728971718338783,0.0356028088575995,0.0616637058756298,0.856071545470511,0.0457941026522391,0.0512440204215023,0.0500753036137326,0.0599266313583953,0.0131150648603252,0.0348489968149604,0.487899930169862,0.312328971923419,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,2,2.422704717,900.0000007808374
2166,0.5758870158408678,0.7218866796334531,0.0192600803658029,0.2691111744078861,0.3207102610655415,0.0,0.1358647733615653,0.0101390340728975,0.3488613821119137,0.4188976042924067,0.0103079165089854,1.0,0.7659588980118214,0.3596247918119536,0.2464687409053629,0.8452855690859232,0.0,0.5361169202367931,0.0290009159318259,0.0514484341479737,0.8556605123103701,0.0179449798006093,0.0246598668630297,0.0268512759476997,0.0217606316467063,0.0039269801364354,0.174512156461793,0.4880199712526614,0.2729082055064863,Cc1cc(=O)[nH]c(=S)[nH]1,2,1.976756414,1500.0000012418066
2167,0.5742174391999371,0.9359773178856782,0.0643361903442269,0.0229815216852913,0.4589871775452383,0.0876667359083184,0.1358702649926191,0.0883429544216011,0.3490652608622304,0.4601046103390489,9.134120781371808e-05,1.0,0.690757638523033,0.366691952484915,0.1342540082546233,0.8656700936515417,0.0204036618028303,0.5851067802621336,0.0583717964835401,0.0,0.8556471836393017,0.0,0.0682818079588647,0.0307023477131375,,0.0,0.1650665737242619,0.4879936022179572,0.1242598142916487,O=C(NC[P+](CO)(CO)CO)NC[P+](CO)(CO)CO,1,3.134900134,245.0000001675602
2168,0.5741228506219038,0.7482649184037483,0.0379817494408044,0.2646749653178415,0.537764232151797,0.0599401723330797,0.0109797408520458,0.0593271996450157,0.3472194788946449,0.4231854235851628,0.1130324126508627,1.0,0.5751503707718338,0.3572466405422353,0.1717333876984606,0.9500473364765984,0.0239161789158849,0.4114405889174851,0.0344605879923133,0.0264315859727644,0.8566577202593749,0.0599185478891429,0.043766449350174,0.2816813745226461,0.1490864098397838,0.0685695555452883,0.0348633496808462,0.4878636102391832,0.0890218595121542,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,3,1.619633774,10000.0000084384
2169,0.5736090957097748,0.9352094907030636,0.0224826302975118,0.2731986917705196,0.4478121420322911,0.047020697610018,0.0107109619475471,0.0186882410850374,0.3417643072751571,0.4654058014346274,0.0290638767060961,1.0,0.6111633990751194,0.3574375166128136,0.2046874030406454,0.950863433107774,0.0117922654643389,0.4187018362909747,0.0203983405470447,0.0892110561910634,0.856686808044966,0.0514704013165773,0.0325631793479098,0.0855568423287235,0.0456588129002588,0.0191901754672374,0.0348454748853448,0.4879216441354428,0.0680979396566338,C=CCNC(=O)Oc1cccc2c1OC(C)(C)O2,1,2.822631777,374.99999986487205
2170,0.4414212265023576,0.729591368339099,0.0104119242265286,0.3475095843303045,0.3569589889387621,0.0235816948864559,0.0109603427385835,0.0130959591914805,0.3473550055824275,0.3461568671672376,0.0103079165089854,1.0,0.5286706772879272,0.3572235063895131,0.2036746680575554,0.9498694364997898,0.0,0.3751034021903844,0.0094466694204486,0.024338748829441,0.8556553255378353,0.0094099417609976,0.0119396116324662,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348069321918608,0.4880095228358532,0.0,COc1ccc(C(C)=O)cc1,2,1.941074978,1719.999998093452
2171,0.439593675856313,0.7399247013551876,0.016017735901344,0.3025970937622291,0.3991267845129463,0.0252681807945478,0.010976477435438,0.0103867997195363,0.3526356385048596,0.3634794242988004,0.0576803150518898,1.0,0.4861511203933007,0.3572181983546696,0.1514307683149456,0.9498221256109626,0.0,0.6215194813896348,0.0145327849715342,0.0265388823119662,0.7123962847584786,0.0161929921688284,0.0117140063284943,0.1137317763886171,0.0239506741958061,0.0052359735152472,0.0347446782524309,0.4882608159780651,0.0,CCCCCCc1ccc(O)cc1O,2,2.548051993,549.9999995816842
2172,0.574136964096225,0.9350006697475916,0.0012826857222035,0.2695535345587654,0.4807834563947746,0.0,0.0126448997524026,0.0187562033816465,0.3532095803692724,0.3271312337333757,0.0403984233512249,1.0,0.4371958740091484,0.3558740670628032,0.1855266924257749,0.9433363296387344,0.0,0.4994941182936564,0.001163772202367,0.0809527068308906,0.7118208237692372,0.0220989586662641,0.0070561954375277,0.1655510695548829,0.0345428495674741,0.0112819549522427,0.0175112830190523,0.5355624502334616,0.0603726258094391,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,2,1.862486187,3999.9999959494753
2173,0.6057667840250771,0.7122210607099093,0.0110691027138304,0.3540915091689632,0.371413791999727,0.0,0.0109567631102814,0.0193747825076058,0.3529466513999671,0.3183861715254164,0.0103079165089854,1.0,0.5409805659698111,0.3572097598015902,0.1707010477021986,0.9499028108830868,0.0,0.5182701456363791,0.010042923079686,0.0616637058756298,0.7428538803153909,0.0125062767852494,0.0197500915549917,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0193486478141629,0.5239096125764272,0.3097990003912542,Cc1ccc(N=NN(C)C)cc1,1,2.616186921,394.9999999375392
2174,0.4422951113062561,0.7125739491328013,0.0140659949721886,0.3309418352968797,0.3990781307716569,0.0353011962482369,0.0109107338032965,0.013284044807376,0.3490252271685937,0.3905678275924988,0.0295314241124171,1.0,0.5357348881478681,0.3572639207948598,0.1834415996734432,0.9500924122138796,0.0,0.3750867067658813,0.0127619834413893,0.0280895348853616,0.8565354487437262,0.0103605389184842,0.0186060916724474,0.1057140762189387,0.011514283189158,0.0060459814369954,0.0348413821555036,0.4879386883587314,0.0,CCC(=O)OCc1ccc(OC)cc1,2,1.7658720769999998,3329.9999973927956
2175,0.3445585733296932,0.7069823357375806,0.0,0.2989450858576895,0.204328640270571,0.0,0.0660276753701047,6.257541731269304e-05,0.3416182798700747,0.2796455926974644,9.134120781371808e-05,1.0,0.5303441805156587,0.3585967661441241,0.2220885586157631,0.956368199022486,0.0,0.6528480751900427,0.0,0.0220150303718308,0.5733685825698654,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.2040017803702936,0.7878905153573363,0.0,C=CC(=C)Cl,1,2.399350097,352.99999984539926
2176,0.5745131101569807,0.9424426065156418,0.0048932084958134,0.0251895911132988,0.5585263624179683,0.0,0.1359508606593683,6.257541731269304e-05,0.6191863667537287,0.3402078293325578,9.134120781371808e-05,0.895415742918894,0.5002704856657809,0.35746751050497,0.2644697957692318,0.8655821970528089,0.0150145788045477,0.5143423217698244,0.0128445969001993,0.1160303674643233,0.7120548691662849,0.0238192737689412,0.0229828263216362,0.4140195814369418,0.0478555426687399,0.0349064901016483,0.1650850841224595,0.5356037793917123,0.0403216785623939,c1ccc(P(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1,3,1.852582584,6479.999992762818
2177,0.4411843413574945,0.7265336033035885,0.0292325659652803,0.2681023371478963,0.5445276624847665,0.0937560108942482,0.0074378016512317,0.1048897863358744,0.6457363636390409,0.3148778471082782,0.1119149080855002,1.0,0.5157573930311546,0.3607882817178625,0.1278507483885523,0.9672817362774594,0.0,0.4942738254408005,0.0265225121675257,0.0,0.8544365007818161,0.0207210778369684,0.0538269976603873,0.1990175219329673,0.0170951734572577,0.036275888621973,0.0348212845285411,0.4881875600010832,0.0,C1CCC2OCCOCCOCCOC3CCCCC3OCCOCCOCCOC2C1,1,3.788270213,75.0000000482991
2178,0.574047295360695,0.7287775385194251,0.0116946099487321,0.2906388441913133,0.5387075044532786,0.0235816948864559,0.0660649820918725,0.037895662698422,0.3491014590994395,0.3982514598860238,0.1334761527205368,1.0,0.5263809619622977,0.3572285454694461,0.147291937047771,0.9499923295355532,0.0,0.4106168782919915,0.0106104416228156,0.1335915457694328,0.8565196229595847,0.0094099417609976,0.0312299243047165,0.1505458889060848,0.0140064392381388,0.0060459814369954,0.2040105847379515,0.4879540245476654,0.0442782239668866,CCCCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,0,4.011681664,46.00000003611689
2179,0.5763909219238947,0.936151751477752,0.0232150280092638,0.1150991740401993,0.4386297279990443,0.0,0.1357578590307274,0.0145601802130814,0.3490164743493167,0.4389893532569224,0.0678968903530615,1.0,0.6385344683465705,0.3589622580843314,0.1895974061900336,0.8480029330964581,0.0,0.5321636036358837,0.0312063360931017,0.0450256021597424,0.8556877749783987,0.0448851499111696,0.0330658059337986,,0.108417631455319,0.0281210929975598,0.1745136296762025,0.488019860029818,0.2254541520868212,CC(C)c1s[nH]c2nc(C(C)(C)C)nc(=O)c1-2,3,1.400244101,10001.000010110703
2180,0.5956304217538724,0.93785993541879,0.0175142025772481,0.0157230477820986,0.4340360806709199,0.0223844605761725,0.1437071668500255,0.0300523975116769,0.3516082495799861,0.37604772138801,0.0354168654140127,0.8992849165853959,0.796373168336577,0.3637467136495178,0.2318113416739425,0.8234996749235354,0.0056513233957859,0.5302532808709306,0.0592589931933693,0.0,0.8535574315865313,0.0176865462444915,0.059292688391414,0.0197163166511057,0.0072535438822354,0.0257489022073329,0.1749170626923541,0.4882728974052553,0.1483495681745591,CCOP(=S)(OCC)SCc1nnc(SC)s1,1,3.115,253.5838124974853
2181,0.5756345710256954,0.7749432940073341,0.0129337476988855,0.2854760013994202,0.5116149917332368,0.0118621935246749,0.0661779027370644,0.0119331957778843,0.3491413972668143,0.4062532951990894,9.134120781371808e-05,1.0,0.6663783364325703,0.3559421443627385,0.4182849765342355,0.9437172159006672,0.0,0.5233090780178081,0.0117347030405344,0.0235634225427433,0.8556573237390309,0.0954384921915809,0.044232585645946,0.2271851776970606,0.3525412768762647,0.0309233123951564,0.2040282094598267,0.4880207083295793,0.110679950051221,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cccc4cccc(c43)n21,3,1.814786233,6251.000005288693
2182,0.5770222859522265,0.7491664428060073,0.0409984362319127,0.330711224613856,0.5377373977876541,0.058740198971799,0.0113997324879262,0.030547691436701,0.3253588876905997,0.4408959055938263,9.134120781371808e-05,1.0,0.6393017418425133,0.3570130180325826,0.2668899127421458,0.9488468336960184,0.0059250464290919,0.3710136884678169,0.0371976078015839,0.024338748829441,0.8565913408066274,0.030131019597966,0.0514181857550859,0.2860290564617157,0.1121908309492069,0.0157195517361883,0.0348480406365641,0.4879176564352427,0.1217651065961177,COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,3,1.730668171,7499.999998715613
2183,0.9961824691784942,0.957051889749954,0.0,0.2381203222506257,0.2971241360767507,0.032587057488373,0.0663046243078973,0.0101399210346313,0.3522903059842364,0.481652873397753,0.0148012218569907,1.0,0.6084031161797225,0.3640115000365856,0.4726192058893562,0.9816003424995484,0.0098949214571105,0.6849208668259184,0.0,0.0,0.9959790365359076,0.0,0.0330186565877417,,,0.0,0.2040224748108071,0.4131649617752903,0.0,FC(F)(Cl)C(F)(Cl)Cl,3,1.272668219,10000.999990316046
2184,0.4422710348938858,0.7069604274367038,0.0104119242265286,0.3001642010202848,0.3928925176885941,0.0235816948864559,0.0084826710538447,0.0127756549743119,0.3417622443256319,0.391452357861663,0.0766292744690516,1.0,0.4653488765389402,0.3595032481873814,0.1188102230335739,0.9610843475143876,0.0,0.4099083442893432,0.0094466694204486,0.0302896683678868,0.8565173416195963,0.0,0.0120628724285023,0.0216902242222355,,0.0,0.0348392952630365,0.4879543196700213,0.0,C=CCCCCCCCCOC(C)=O,3,1.422274591,7500.000002482682
2185,0.577552651075006,0.7721177785681086,0.0501553870820879,0.3183757994840167,0.4463772271513775,0.0379022711918217,0.0037713828806005,0.0494357444266353,0.3489023969686107,0.4837534290542893,0.0290634099275015,1.0,0.6975044420971118,0.3639318566028926,0.1735363376602761,0.982936675664674,0.0366163595329749,0.4811944095768364,0.0455056482462599,0.0,0.8561454203853723,0.0166750357136659,0.0566765817916568,0.0776130076841752,0.0217606316467063,0.0024334605870882,0.0348356670525039,0.4879700490942458,0.2278552045654603,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,3,1.612549511,6375.000003802447
2186,0.5751760645007054,0.7572010465834144,0.0153486806943922,0.2904686263868344,0.4350537862701314,0.0355504021401366,0.0112091665978352,0.0265788392909215,0.3489958361797007,0.4238121572594681,0.039656327758634,1.0,0.5687860323881437,0.3569951899564083,0.1637635427414873,0.9488616271180976,0.0059970441622643,0.4077224069226228,0.0139257556437563,0.0,0.8565434016433731,0.0154168328399009,0.0253258520057285,0.0690766102400288,0.0688376228619024,0.0052359735152472,0.0348435645640163,0.4877028256343119,0.0796978991776886,COC(=O)[C@H](C)N(OC)c1c(C)cccc1C,2,2.622479477,565.9999998379885
2187,0.4423053901065754,0.7078164132416399,0.0104119242265286,0.2999536659903485,0.3930560110561135,0.0235816948864559,0.0084854175001392,0.013284044807376,0.3417709546240344,0.3896171369755206,0.0758871788764607,1.0,0.4653488765389402,0.3595032381043281,0.1188102230335739,0.9610842937855348,0.0,0.4054717652428293,0.0094466694204486,0.0280895348853616,0.8565145893895555,0.0,0.0118535798054925,0.0280140018283259,,0.0,0.0348406128092353,0.4879504768096245,0.0,C=CCCCCCCCCC(=O)OC,2,2.103376877,1562.999998259103
2188,0.4429321225953839,0.7102745540627119,0.0171697777073972,0.292199745310029,0.3147856853805497,0.0354438884111308,0.0660639253297917,0.0240191532883303,0.3488660073149303,0.4300919546445264,9.134120781371808e-05,1.0,0.7599061612266769,0.363844951094887,0.2993823380365962,0.9809723845775205,0.0118500928581839,0.4791991388861276,0.0155780248199565,0.0,0.8573302657842288,0.0,0.0290811802094535,0.0298114743736508,0.0072535438822354,0.0,0.204010568155268,0.4879425796477474,0.0,O=C(CCl)OC(=O)CCl,1,2.989904724,175.00000000830605
2189,0.6027215634130323,0.9414194597553668,0.0866485876600882,0.032019128544538,0.5985492933867017,0.1020832884803444,0.1359583498539769,0.0417723754361209,0.3449566406779973,0.4611558572813076,0.0242877908117103,1.0,0.7278916440708323,0.3559553289222388,0.2896350324782562,0.8461006912876418,0.0437030926529366,0.5346779926423327,0.0846356926060953,0.1185924390004144,0.8553482042421143,0.0589586631095549,0.0931994942868183,0.4321434751215499,0.2498128075790907,0.0250879151659197,0.1745610933806725,0.4878236837961879,0.1230922678468344,O=S(=O)(O)c1ccc(N=Nc2cc(CO)c(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2O)c2ccccc12,2,2.143261771,4375.999995943665
2190,0.5765395889606426,0.4779311584761416,0.0129020764464854,0.6912724102995583,0.0971598494714073,0.0128832962891735,0.0003111936827572,0.0121171461909926,0.3382445661492917,0.2815987265182487,9.134120781371808e-05,1.0,0.6984989806290254,0.3667291751299748,0.1275657790300818,0.9978065576497248,0.0,0.6510702228782268,0.0117059679244266,0.0293875013972712,0.727116716539579,0.0,0.0110001057902603,,,0.0,0.0347619196766338,0.4876997438575801,0.3558884023125395,C=NO,0,3.176486769,30.000000029982104
2191,0.5748560725706777,0.9412582614486702,0.0220629862032106,0.0317908788804226,0.4170379752888028,0.0325460239323564,0.1359127506013943,0.0212127411412374,0.3417578197973194,0.4527401525134568,0.0073150520623366,1.0,0.7068780773490667,0.357259200244754,0.2650896483186497,0.8463990646330167,0.0099489743934044,0.4035850962619484,0.023027603670911,0.0,0.855063013929284,0.0571973495094379,0.0324609271927777,0.0928106571013377,0.0345428495674741,0.0415041006689608,0.1745499565688069,0.4879720351838025,0.0844609949656179,C=CCOC1=NS(=O)(=O)c2ccccc21,2,2.041301266,2029.9999980940254
2192,0.4432844035649896,0.9368176195449596,0.0416476969061145,0.2605407907256051,0.4787890781684614,0.0943267795458238,0.007006996804901,0.0498981139791817,0.3471488644690191,0.4566233479355947,0.0681714385393314,1.0,0.573936469245922,0.3609156730060723,0.1626791448094726,0.967579843372297,0.0420061381334511,0.4093874155789371,0.0377866776817944,0.0302896683678868,0.8575270318480082,0.0,0.0488904982278841,0.0814440920257932,0.0251270130779243,0.0,0.0348955836513242,0.4878617543976339,0.0,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,3,1.629836843,7464.999995440226
2193,0.5741460936280796,0.7542447158505821,0.0080405392030721,0.2835097190078962,0.4078690335364374,0.0118621935246749,0.0114241756949197,0.0181116866572935,0.3491509239445577,0.3582494210488625,0.0177389859711087,1.0,0.5459159918049229,0.3568673836916448,0.2353177474402729,0.9482049260602968,0.0,0.5004902656655827,0.0072951276018749,0.0308318529378149,0.8556525782907278,0.0521348808947396,0.0130453132013046,0.1640641138242015,0.088255949006193,0.0215554207126676,0.0348051320679877,0.4880208305159594,0.0957707283617524,CN1C(=O)C2C=CC1c1ccccc12,2,2.361366906,806.0000006108132
2194,0.5888002944054305,0.942190657756836,0.1395277024485836,0.03201780462168,0.648509524115588,0.1520864216263953,0.136041696221368,0.0757496079970466,0.3449565404409894,0.4762362990180762,0.0145387629168595,1.0,0.7740190235885803,0.356687325295134,0.2981500565521073,0.8460924731609635,0.0937381752786929,0.5395911572028138,0.1386325676622186,0.0497618667987381,0.8565865908841264,0.0738656171575317,0.1472778241425425,0.5028233234772703,0.3236077444856279,0.0290148953023551,0.1745798989538255,0.4878236837825029,0.1320754400075428,Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4/C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2,3,1.984270362,8759.999994363317
2195,0.5735982158599124,0.7055941134504604,0.004762564579663,0.2745546421022166,0.3204701572930655,0.0,0.0072402935001718,0.0127861782699873,0.3526854176191277,0.2223663850292421,0.0578631915832049,1.0,0.430517944538309,0.3607346397371322,0.0948066314786887,0.9671869751948668,0.0,0.6498217659408483,0.0043210430847147,0.0264315859727644,0.5704796576746965,0.0125062767852494,0.0065850984346715,0.0669622951843079,0.0048356959214902,0.0128254634190825,0.017459187660362,0.535692037051082,0.1377247227341691,CCC1CCC(C)NC1,2,2.372199181,539.9999997547061
2196,0.9965233159121276,0.936151957929842,0.0284328668421781,0.2758487005388128,0.438659879948006,0.0447678512127941,0.0660272470450076,0.015115935560684,0.3472811695356807,0.5031707814611233,0.009205005846731,1.0,0.8996585501235268,0.3573381803582805,0.3515475930629414,0.9505915120716316,0.0224437502141896,0.525226216825164,0.025796950485803,0.0485116829857878,0.9966659299582644,0.0459129821311897,0.054561276579206,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017855722564,0.4131884088538174,0.2259402338832948,O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,0,4.9801473,2.780000000643071
2197,0.5747597587017996,0.7622533864326265,0.0268532631287238,0.3185757980468255,0.4192049466034799,0.0,0.0123572719515145,0.0051008047451051,0.3544954729058977,0.3668726726531958,9.134120781371808e-05,1.0,0.5453047317020261,0.3560758616257229,0.2406801592922514,0.9443472739343364,0.0,0.5608595612938891,0.024363786569925,0.1451571629828444,0.6135054223375102,0.0605973572678719,0.0187187023955751,0.1973034046818132,0.0962106536458378,0.0261798675762362,0.0175705323160833,0.5354122999448415,0.2348965431222975,Nc1ccc2[nH]c3ccc(N)cc3c2c1,2,2.280056846,1034.999999806087
2198,0.5742586286919396,0.7487178697274297,0.0160810784061442,0.2764992659126168,0.4943812031392967,0.0237243870493498,0.01122191136863,0.0417600145740157,0.3488962039457797,0.3668000824336418,0.065853480106604,1.0,0.5498336482438231,0.3570257675853616,0.1837977938134231,0.9489794511856664,0.0,0.5002771422498902,0.0145902552037499,0.0831528403134158,0.8558298948399667,0.0417476125990678,0.0268946734059484,0.2827105024779311,0.078793035532882,0.041568299552848,0.0348149045466773,0.4879708641023359,0.1225322576092281,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,2,2.041410757,2840.0000014114157
2199,0.442565787363685,0.7308085715695197,0.0295334428630812,0.3461321347822443,0.3725370403976996,0.0489925678438977,0.0111089142103228,0.0224553625521826,0.3468504999114164,0.4284346074065161,9.134120781371808e-05,1.0,0.5964067070658906,0.3570897597816921,0.2699071354869434,0.949227913887116,0.0118500928581839,0.5844172982530083,0.02679549577055,0.0,0.8558364246177149,0.0084593446035109,0.0226842086366776,0.1109708116364688,0.0349164124699611,0.0060459814369954,0.0348563221179556,0.4878636936709607,0.0,O=C(O)c1ccc(C(=O)O)cc1,3,1.32780226,7809.999991560095
2200,0.5893307522943869,0.7082068916882985,0.04364298580732,0.3046866926800433,0.3656878562313235,0.0237243870493498,0.0064789908822927,0.0120055346543455,0.3488289475206674,0.3453606494450867,0.0379892600421372,1.0,0.6504507444933588,0.3614114741250289,0.1282055047103861,0.9703104593791748,0.0,0.5552218874892844,0.0395969899965876,0.0561790697707233,0.8558159005911613,0.0,0.0349840390013279,0.0466574788514509,0.0029014175528941,0.0,0.0348148526910852,0.4879708683999693,0.3689999108573999,NNC(=O)CCCCC(=O)NN,2,1.801567532,2751.000003079967
2201,0.9956570429989304,0.9412097521963014,0.0493992359310358,0.0315894011005309,0.5266371646938037,0.0669900713149367,0.1359125556685007,0.0482674559935386,0.3467840178363096,0.4783732979363831,0.0179166861781439,1.0,0.8528470307784707,0.3572406590353754,0.278772187688144,0.8464660138011538,0.0268958240810431,0.4097871026173982,0.0478296007614805,0.0265388823119662,0.9951950033063212,0.0596064478809713,0.0842634638801481,0.1238968363027587,0.1105955061134245,0.0195816732090593,0.2040017921093331,0.4132593855957921,0.2339212625742558,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12,3,1.758222325,7500.000003376491
2202,0.5911439572592656,0.7051498541332886,0.0165878184445456,0.3363158763073806,0.2933363230902311,0.011719501361781,0.0039097478566463,0.0257332764311133,0.3418360415341149,0.3156903478360712,0.0103079165089854,1.0,0.6459937053042618,0.3637046714988182,0.1166336614016986,0.9817905783094988,0.0,0.5122008716286869,0.0150500170614751,0.0597353566207408,0.8586061690655266,0.0,0.0248707548425497,,,0.0,0.0349007592307333,0.4858764159989605,0.3072142396521741,CCN(COC)N=O,2,2.339988502,540.0000000608158
2203,0.5736035096917458,0.7462619898579936,0.1271482016666996,0.2578732008181013,0.6056254551946386,0.2228406819734661,0.0095840795793152,0.2048828389004973,0.3524454338913754,0.3982862866027557,0.1820799315008232,1.0,0.6093905278130971,0.3585263569817639,0.157079194845787,0.9562676351310824,0.1352198729697585,0.5175462258821375,0.115360715504391,0.0,0.8545546052285461,0.0692435399898003,0.1170428556345116,0.1665229874654148,0.513586199343887,0.0240819159124397,0.0349102918813207,0.4881005697907656,0.029304420458807,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,3,1.809925476,10000.999999905618
2204,0.4416516349190669,0.7641014522733675,0.0199687246382549,0.3168438308679444,0.4688054793392875,0.0354247838441305,0.0118804766843542,0.0110708833688522,0.3491561374367142,0.3911387453466644,0.0197823962175663,1.0,0.5206735650071861,0.3565898967727681,0.251413650943352,0.9467900877459948,0.0,0.3690780042205958,0.0181174907059858,0.075991706257546,0.8558830384818863,0.0578666510113263,0.0186852512300946,0.2600588446431081,0.1264547026104733,0.025208469004026,0.0348184030792331,0.4879680557328939,0.0,CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,3,1.425321216,10000.999993694886
2205,0.1421101619094287,0.7201569129323875,0.0,0.3217339050218322,0.4144417408629752,0.0,0.0116447265579595,6.257541731269304e-05,0.354520296571282,0.2965028339855586,0.029998971518738,1.0,0.3893901712940543,0.3567830626516346,0.201767165340823,0.9477799055625494,0.0,0.5763130242417839,0.0,0.0,0.5812114336660756,0.0225375006214616,0.0,0.1716228471263223,0.0345428495674741,0.0122172715355769,0.0028800556552001,0.7850716711725307,0.0,Cc1cc(C)cc(Cc2ccccc2)c1,2,1.924990074,2332.9999984808937
2206,0.5760197892498804,0.9380249619347868,0.0338130208436429,0.2620698443519168,0.4282600817198327,0.0379022711918217,0.0110175231885955,0.027598080768461,0.352637270242944,0.4149785248088282,0.0279555612722805,1.0,0.6510172188898388,0.3571884130996403,0.217356918916467,0.9497291013385756,0.011474890346377,0.5936690083930496,0.0306783283346204,0.024338748829441,0.7218906486996977,0.0507388336717945,0.0308801524988356,0.0929528505661761,0.0380193254137702,0.0174812332835448,0.0347540796709652,0.4882602937861982,0.1561356198222835,CCC1(c2ccccc2O)N=C(O)N=C1O,3,1.467811271,7500.000006443782
2207,0.5760861651550389,0.7270350103672522,0.037126625626002,0.1176967503385305,0.4073753439927313,0.0356930943030305,0.135645329319469,0.0297237083120048,0.3472589627649795,0.4818468603175317,0.0377457108392592,1.0,0.7156339330639077,0.3618429399232034,0.1679104756991292,0.849356934745365,0.0119114438038247,0.5443840939653892,0.0427722203265027,0.0308318529378149,0.856888413868473,0.0,0.0427409804952667,0.0210798956867775,0.0305022958324329,0.0,0.1745016969080128,0.4876654535328503,0.2296060729162932,CCC(SC(C)=NOC(=O)NC)C(N)=O,0,4.218682595,14.10000000801582
2208,0.9956563514476652,0.9592285142641396,0.0368415843544013,0.2365324806473768,0.5490989046212025,0.0832939230635841,0.0108285082985107,0.0588497829719329,0.348860177842811,0.3787576072019684,0.1133060105695337,1.0,0.5658646388099134,0.3575774848767729,0.180766941948798,0.951594358755284,0.0525950042912549,0.517304262712627,0.0334261238124315,0.0732679372434588,0.995048524628528,0.1529899186680233,0.0428375618238025,0.2562380889760431,0.165454344998467,0.0867852792153781,0.0608287875472238,0.4132594350012024,0.0,CC1(C)O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,5.939023775,0.4999999994684106
2209,0.4413987154050858,0.7071893822600521,0.0067578534808685,0.292769947752141,0.2919750110318114,0.0118621935246749,0.0090955911162123,0.0059087712177403,0.3473040482042069,0.3105724411735117,0.0307410671113289,1.0,0.463089744505385,0.3589336885170964,0.1282523216128264,0.9582046863290804,0.0,0.5255459701647465,0.0061313553995079,0.0,0.8556381087911996,0.0,0.0055951547654291,0.0365114503477506,0.0048356959214902,0.0,0.0348050427087572,0.4880212083821764,0.0,CC(=O)/C=C/C(C)C,2,1.895,1428.5138760380096
2210,0.575639782606084,0.9389100419397814,0.014184762168689,0.1140055877321009,0.4541807840649725,0.0126340903972739,0.1358735740648362,0.0293090664417496,0.3555696295048269,0.3578783528239239,0.0085390544487978,1.0,0.6349775974714411,0.3570274292397886,0.2653885096700792,0.8450329301150118,0.0056825382207575,0.5068580808941578,0.0230132361128571,0.0773092171141717,0.7184069160283638,0.0964163140904433,0.0270300495987944,0.1628550559919981,0.0479013483916122,0.0495640073021159,0.1745125502609703,0.4883121316864398,0.1497029289217,OC1(c2cccs2)c2ccccc2C2=NCCN21,1,2.8067394460000004,400.0000001792002
2211,0.442253566579259,0.9368039241525324,0.0147667214315406,0.2537075036326541,0.413021261274013,0.0244962839219488,0.0084515367900878,0.0112589689847476,0.3473357125520118,0.3984335052079616,0.0963203294788042,1.0,0.4594845966091582,0.3597300422435412,0.1169609309652168,0.9621059965297596,0.0059250464290919,0.580560132671212,0.013397747885275,0.0,0.85565861560521,0.0099807504446578,0.0113707096253132,0.0808074242065665,0.0048356959214902,0.0192381951286237,0.0348385660150979,0.487952969501501,0.0,CCC(CC)CC1(C(=O)O)CCCCC1,2,2.266319655,1150.000001272522
2212,0.4415962072308075,0.7078193647098365,0.0135157069617371,0.2991638738530429,0.2919750110318114,0.0237243870493498,0.0660649664513091,0.0106615570069781,0.3468175166469633,0.3811346148159001,9.134120781371808e-05,1.0,0.7489421799257624,0.3593629259019373,0.3885698468132391,0.9600800480205696,0.0104071145654529,0.5529015407031035,0.0122627107990158,0.053162224019951,0.8558115966379048,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.2040105694307047,0.4879715126006491,0.0,O=C(Cl)/C=C/C(=O)Cl,2,2.125,1147.0681783632976
2213,0.5751520122976215,0.7107720322837505,0.0202775193491557,0.3172507216483673,0.3978239422556271,0.0235816948864559,0.0092788508735148,0.0244298806449737,0.3491453268829573,0.3945469793492703,0.0197823962175663,1.0,0.613523275471339,0.3586796933319182,0.1765174531992334,0.957296391322044,0.0,0.4099624280236268,0.0183976580880371,0.0557414047738224,0.8565182127769925,0.0063445084526332,0.0255843733915937,0.0637241371856051,0.0036267719411177,0.0054076901935295,0.0348392902539846,0.4879541858438596,0.180438002657354,CCOC(=O)CCNc1ccccn1,3,1.492375755,6251.000001341105
2214,0.9965968266830144,0.9361524147486352,0.0113541439854312,0.2758441269179039,0.4386921848738424,0.0434494099844974,0.0661214023608238,0.0101390340728975,0.352995943798975,0.5014350308285878,0.009205005846731,1.0,0.7859416198997943,0.3573478848040942,0.4411038684728063,0.950297312482394,0.0326419949158345,0.5761126535503003,0.0103015391246565,0.0,0.9966646801852416,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.2040193862819895,0.4131277114623123,0.1507269510614239,Fc1c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Cl,0,5.1101195960000005,2.3860000001785315
2215,0.5740900927652868,0.7499218165219961,0.0318573210079376,0.2866360458701674,0.4921597976609874,0.0355865805740247,0.0113581731431654,0.0178517304547731,0.3470358831386805,0.4181052559769809,0.0286976568648714,1.0,0.6026807967392195,0.3570733693503093,0.2435305915609905,0.9491770703387564,0.0174777753914693,0.52034394461009,0.0289039349149619,0.0751090836316465,0.8561077790108367,0.0532647344780415,0.0304403844817361,0.2518305128310426,0.1146871420312425,0.029840713139636,0.0348262114692539,0.4879644057201217,0.107236010167539,CC(C(=O)C(N)=O)c1ccc(N2Cc3ccccc3C2=O)cc1,2,1.886965651,4000.0000022448166
2216,0.4413974901480035,0.7078127092388229,0.0067578534808685,0.3143330306202485,0.2677615743295912,0.0118621935246749,0.0066528553215223,0.0059087712177403,0.3490301966068271,0.286316675539864,0.0489479309358998,1.0,0.4549299252087643,0.361240053534666,0.1050752565993125,0.9692676431797153,0.0,0.5201334932461426,0.0061313553995079,0.0561790697707233,0.8556366722981618,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0348050250638719,0.4880212341072781,0.0,CCCC(=O)CC,2,1.5630000000000002,2739.6725089560646
2217,0.439421468043822,0.4710115853319995,0.008008867950672,0.3430794535710158,0.0971598494714073,0.0126340903972739,0.0039072639129769,0.0119034857091006,0.3489240652223701,0.2219807245914706,0.0103079165089854,1.0,0.4771253656527126,0.363738147972423,0.0638764981347726,0.98163834044302,0.0,0.6975514556527542,0.0072663924857671,0.0289035036829259,0.7110133693557539,0.0,0.0053280179848159,,,0.0,0.0347352908135197,0.4883123369496099,0.0,CCO,3,0.705993071,9065.999991409843
2218,0.9974538591521156,0.9576999937907444,0.0,0.2463813497717859,0.4097715115872075,0.1086235249612436,0.0062611778430453,0.0310143357660314,0.3524197110117408,0.541378773958177,0.0452715620617183,1.0,0.5193770890361756,0.3616135133559004,0.2823103374217374,0.971349332884126,0.0303914591441164,0.654231672677436,0.0,0.0,0.9974669272374792,0.0,0.0560296280699225,,0.0145070877644708,0.0,0.0609321240483569,0.4130333683720482,0.0,FC(C(F)C(F)(F)C(F)(F)F)C(F)(F)F,3,1.605538926,6250.999998803536
2219,0.5750397334057811,0.9572717839325564,0.0238642886834656,0.2487627514229829,0.4579905530949103,0.047792594482617,0.0107144624774546,0.0243492059905589,0.3523189985776194,0.4455126316535228,0.0494970273084396,1.0,0.5887045017405897,0.3574375144135738,0.1777548500089813,0.9508634501241294,0.0117829010297151,0.4197618629366305,0.0216519099872487,0.084810789226013,0.8549585552175648,0.0540914377620859,0.0322096139471399,0.0664144256040311,0.0456588129002588,0.0169229324283641,0.034801134530947,0.4881101895925432,0.0609084980454883,C/N=C(\O)Oc1cccc2c1OC(C)(C(C)(C)C)O2,1,2.849720715,374.999999956675
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2244,0.5742475806560978,0.742408993736398,0.0129772956709356,0.2869368830746238,0.5056789597400978,0.0235816948864559,0.0110977737665337,0.0555740419638254,0.3473784439521083,0.3374178372314905,0.0192231771562905,1.0,0.5413044081167562,0.3572407920763913,0.186106296951672,0.9500218172234012,0.0,0.3813977347991167,0.0117742138251827,0.1431585972764485,0.8556537150043606,0.0209347196728729,0.0273445511903133,0.1827128643563284,0.0263611279188432,0.0248453626272512,0.0348068305401133,0.4880102835800921,0.1119366866545636,CC(=O)C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1,2,2.626405815,799.9999993110121
2245,0.5743317074452199,0.7539862398701048,0.0453136443714246,0.310552976694655,0.5927539370582783,0.117480397943598,0.0112080929483723,0.1192311109881586,0.348888616372156,0.4474555927601878,0.0190403006249754,1.0,0.5891358435709201,0.3572328917136926,0.1671492707985316,0.9498464239919592,0.0118500928581839,0.3764387593012421,0.0411127673712756,0.1145268778211588,0.857091347014746,0.0263606409059757,0.0769785040236279,0.2240887704618132,0.0992825601035617,0.0090689721554932,0.0348858144392427,0.4878635273328758,0.062630967180545,COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,2,2.366284488,2550.000001973426
2246,0.576051157092585,0.7590349475798168,0.0233140006730141,0.2764831905418313,0.4982294553265285,0.0364649911756295,0.0117529429362946,0.0235235384334948,0.3490957934764755,0.3705246036616764,0.088330040955405,1.0,0.5327060709210447,0.3566137061208585,0.1713445161380688,0.946950063630199,0.0,0.4623079665928696,0.0211526373448752,0.0561790697707233,0.8556670081468318,0.0328793690235354,0.024903571216685,0.2155632128773522,0.1866006162823624,0.0123884463506175,0.0348099481495548,0.4877251663795658,0.0517799031781271,CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O,2,2.547429453,934.0000000943326
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2248,0.4415740957086984,0.7582177989607825,0.0135157069617371,0.3229669203849357,0.3579782619818704,0.0237243870493498,0.0107318479646884,0.011754967018168,0.3488785211563888,0.3635280585628081,0.0307410671113289,1.0,0.5286706772879272,0.3574574980329704,0.2036746680575555,0.9509000066501048,0.0,0.526237836305845,0.0122627107990158,0.0731429355823509,0.8558213180805575,0.0199388664451215,0.0115892242166504,0.0392661070671372,0.088255949006193,0.0039269801364354,0.0348147265907607,0.487971499525626,0.0,CC1=CC(=O)C(C)=C(C)C1=O,1,2.875573429,199.9999998904754
2249,0.9965230387848598,0.9413281517072608,0.0251667689384192,0.0317918404259242,0.4248629909293054,0.0652757735836234,0.1359127344532102,0.0147181203264409,0.3413535667444334,0.4754645745741648,0.0164287167012539,1.0,0.8753986084830683,0.3572704396460873,0.3303919755536152,0.8463963097393782,0.026460867486613,0.5576012119982952,0.0258436450494782,0.0,0.9966175024937932,0.0073260073260073,0.0476961833979242,0.0612533319278681,0.0145070877644708,0.0060459814369954,0.1745499577928577,0.4131884208429273,0.0748382651179657,O=C=NS(=O)(=O)c1ccccc1C(F)(F)F,2,2.339295861,1149.999999331738
2250,0.5877875571412445,0.7408921067188807,0.0235911241315148,0.2954293442470033,0.4821183735888145,0.0353011962482369,0.0116931336481266,0.0195797369330768,0.3491047782670206,0.4772137274466557,0.0295314241124171,1.0,0.5919189136235852,0.3566892765812512,0.1990585704080822,0.9473240896991874,0.006048062309157,0.3781303572714204,0.0214040696108187,0.0,0.8565713631687942,0.0170931270355811,0.0319850979748891,0.1681905872517662,0.0643190882067819,0.0122172715355769,0.0348415700262018,0.4879381414824638,0.1147798244904454,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,3,1.60257794,7500.000007394162
2251,0.4414149216663563,0.7398387189396163,0.0104119242265286,0.3390050202647237,0.340340789041227,0.0235816948864559,0.0109124242409677,0.0136043490245445,0.3418393394498761,0.3736383418105511,9.134120781371808e-05,1.0,0.5424957256426494,0.3572561713199425,0.2218255417096594,0.9500299743170324,0.0,0.3761593527544266,0.0094466694204486,0.0,0.8546385886455264,0.0103605389184842,0.0120300515252883,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0348068454776916,0.4880096443945003,0.0,COc1ccccc1C=O,2,1.736077637,2500.0000000227133
2252,0.5962116913522888,0.9422944439646168,0.0446960549496229,0.0312188381404178,0.5622368712824777,0.0325460239323564,0.1359128972092823,0.0774312922040339,0.3467838607281776,0.4606248857921719,0.0671303126841853,1.0,0.6576091550724732,0.357246042506594,0.1884621735250756,0.8463978986456119,0.0154670226211235,0.380501257891108,0.043562436019468,0.1426164127065205,0.8557934518092782,0.0687903462808426,0.0743780710222173,0.2196755215824659,0.1388592208934328,0.0335698373608038,0.1745499656667917,0.4879300375758105,0.2360860486710605,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,2,2.291025898,2499.99999859005
2253,0.4428625138124054,0.9378634199211092,0.0177200657178487,0.0307407183807452,0.444692073742588,0.0448711045117825,0.1357305384392381,0.014436951364793,0.3513537628938371,0.5700659905318843,9.134120781371808e-05,0.830364918184398,0.7711889129363595,0.3571031886846512,0.29105312354722,0.8698212827098363,0.007764696462892,0.4712311649939658,0.0196009410750525,0.1327339876885209,0.8551058223318355,0.0154168328399009,0.0495908530033056,0.1089933726467293,0.0479013483916122,0.0052359735152472,0.2040193720375049,0.4881025433746049,0.0,COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)ccc1Cl,2,1.942,3788.858826711704
2254,0.6090199581088249,0.7395552098196505,0.0223638631010114,0.1183128425246881,0.4346564174463964,0.0,0.135684463972815,0.037158963763037,0.3548286722083055,0.3301470881441297,0.024398301440076,1.0,0.6789842230191238,0.3586886460382657,0.23344693361907,0.8492684175317816,0.0,0.5379026151491116,0.0384655447998419,0.1316351116672357,0.7467398014602373,0.0188507852378826,0.046953051972157,0.0584916214525831,0.0024178479607451,0.0150922418535583,0.1745105809538006,0.5229488821848147,0.3709143963078244,Cn1nnnc1SCCCSc1ccncc1,2,2.728163787,500.0000004230655
2255,0.5739600210996765,0.9422874215625564,0.0147983926839406,0.0312201519332615,0.4548061915203667,0.0208265225705754,0.1359127818244065,0.0261560715871186,0.3468638857834832,0.4108670528692269,0.0656461214990036,1.0,0.629662348253185,0.3574705826280839,0.1745176543240946,0.8463987020407681,0.0099489743934044,0.5361699919259346,0.0164364864136779,0.0792362395844009,0.8550242308553186,0.0109890109890109,0.0321680078280304,0.0834178582327289,0.0048356959214902,0.0060459814369954,0.2040017881292398,0.4879908259301726,0.0718639112880255,CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1,1,2.783696383,499.99999978829044
2256,0.4403982759542064,0.9376435760158842,0.00730814149132,0.0192240364601859,0.3878065433432872,0.0223844605761725,0.1429883143590895,0.0129117818656008,0.3504912877443871,0.4023478194917987,0.0579548632381597,0.8894261311498552,0.6837110935697067,0.3607555283396468,0.1729228031234003,0.8269048442368957,0.0058010315657621,0.5366263371757238,0.0216806451033566,0.0258894014028364,0.8536220637432245,0.0176865462444915,0.032098288608406,0.0636530068348269,0.0145070877644708,0.0114714432192021,0.2040209086036124,0.4882730916666873,0.0,CCCC1OP(=S)(Cl)OCC1CC,1,2.907962837,299.99999986905505
2257,0.4414705928502418,0.93785871835445,0.0104119242265286,0.0188625549345059,0.3966193576880568,0.02248664393561,0.1406010202095524,0.0183723208576973,0.3515889628125074,0.4020489012438472,0.0591645062370716,0.888596385967389,0.6096521088353487,0.3624934837244509,0.1418968398852515,0.8362006685745328,0.0057297577666076,0.535792003109254,0.0311452739713726,0.0503346741482759,0.8541546330574417,0.0,0.0330300961043362,,,0.0,0.1746641000828796,0.4881489410883098,0.0,CCCOP(=O)(SCCC)SCCC,1,3.298282575,129.0000000300464
2258,0.5780643268730377,0.7435071428607325,0.0162631881074447,0.2964818350023858,0.4370582330136179,0.0,0.0660273707867777,0.0046793881286322,0.3252506056805531,0.3815597246326577,0.0097486974477096,1.0,0.6105329258383572,0.3572703954216674,0.2824312923130287,0.9500187703305256,0.0,0.459234258136474,0.0147554821213699,0.0490824859923542,0.7254389767037657,0.0228668157037336,0.0256109433870653,0.1368347454512793,0.0190096627068851,0.011453671630525,0.2040017849438294,0.5347430330003864,0.2183727848438219,N#C/N=c1\ccccn1Cc1ccccc1Cl,1,2.688,499.8620694932536
2259,0.996523557450337,0.9361515551032372,0.0228983154852629,0.2754040718204865,0.4728422010398044,0.045221147885647,0.0660260427523503,0.0102629168962169,0.3531020748299597,0.4649384317143217,0.0183948146803059,1.0,0.7931589420158403,0.3572515988803253,0.2910176535174746,0.950107547833139,0.0178344317013509,0.5366463937393066,0.02077548894596,0.0514484341479737,0.996617419370474,0.0203989527500085,0.0486862540525905,0.1309432375826719,0.0491289163391381,0.010729178520388,0.2040017870783516,0.413188406358842,0.1798178130356106,OC(N=Nc1cccc(C(F)(F)F)c1)c1cccnc1Cl,2,2.499249819,1000.0000008864192
2260,0.4422715754283806,0.9379339920273988,0.0104119242265286,0.2565415437545654,0.3637603689638851,0.0235816948864559,0.0098787999083429,0.0060968568336358,0.349134789151572,0.4025097110633892,0.0307410671113289,1.0,0.5166354281350026,0.3590375617728578,0.1736025978597336,0.9587012260490344,0.0,0.4374200906329331,0.0094466694204486,0.0258894014028364,0.8566113653158587,0.1446044509025259,0.0124151484238186,0.0329918196889288,0.0512502846513989,0.1501226870590036,0.0348392990319606,0.4879543957420744,0.0,CC1=CC2[C@@H](C(=O)O1)C2(C)C,2,1.881364682,2000.000000871299
2261,0.5765213600970627,0.9409854892562924,0.020364615293256,0.0309088436349712,0.4591043628478339,0.0208265225705754,0.1359830648497244,0.0243826896156238,0.3458155707608349,0.3870902239946441,0.0073150520623366,1.0,0.6694694772222763,0.3571889451864972,0.2662011449961463,0.8447495446467693,0.0097643157379881,0.4632575212520744,0.0214866830696287,0.1059255900231696,0.8550199602388394,0.0447562836798221,0.0326976118892867,0.1670152975836538,0.0316580526978606,0.0218504334640679,0.1745503884245405,0.4879907902328243,0.1424805051429545,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,2,1.865719982,3709.999997473229
2262,0.5760935983993176,0.7272737763892972,0.0281082365050772,0.1184601113978823,0.4324731129545293,0.0356930943030305,0.1356452397832397,0.0484173362763386,0.3488536652434207,0.4818628912173211,0.0292568759261472,1.0,0.6963608813174318,0.3620777585232892,0.1732423266552433,0.8493749190604502,0.006048062309157,0.4983862390769185,0.0345898960147985,0.0880952918483943,0.8568898503127297,0.0125062767852494,0.0445445542505916,0.046985229246171,0.011514283189158,0.0121673029354414,0.1745016972709792,0.4876654523397241,0.2198161257390958,CNC(=O)O/N=C(/C)SCC(=O)N1CCCC1,0,4.023,24.59543085062851
2263,0.5956426884160495,0.9378582474408312,0.0227162057839624,0.0157234655452411,0.4338669753514913,0.0333129604983542,0.1437061822843844,0.0247453136948867,0.351351849789874,0.380107069253898,0.0384878064318501,0.8974212229420131,0.7587656294252142,0.3609667678157573,0.1909090240588655,0.8235002662692911,0.0056513233957859,0.4137528335815487,0.0447477595589159,0.090296809216264,0.8557729722280043,0.0145902112202397,0.0522901531329165,0.0410676566814252,0.017271424783737,0.0062831682182966,0.1749161533205576,0.4879935073952651,0.1491770907959088,COP(=S)(OC)SCc1nnc(CC(C)C)o1,2,2.397,1187.9845523572176
2264,0.5749421630416822,0.747563080682439,0.0276014964666759,0.2944498610020915,0.4750626738817707,0.0355865805740247,0.0660692158813396,0.0359044302072451,0.3488872071988548,0.4232469706812902,0.0294397524574623,1.0,0.7478759816294553,0.3574456431682385,0.2567092101147148,0.9507688219348176,0.0178361762441332,0.5467763534002381,0.0250426536879725,0.0703771873204076,0.856034667774201,0.053024411816075,0.0505596209614862,0.1271486882991464,0.0878874611577349,0.0192144197849934,0.2040105793427976,0.4879705133420852,0.1894405615044171,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,2,1.974670881,3499.999997947193
2265,0.9965223524736296,0.935338110909235,0.0,0.0218017775167776,0.3343196884589607,0.032587057488373,0.6409971746385139,0.0130723799572264,0.3524182482821885,0.4400955885585267,0.0372587571848905,1.0,0.804133144613544,0.3627064150029803,0.2763118338056708,0.4903472353512225,0.0191475108679993,0.6890171275517654,0.0,0.0280895348853616,0.9966138871594832,0.0,0.0347265398309009,,,0.0,0.2040345837082124,0.4131888588548861,0.0,C[Si](Cl)(Cl)CCC(F)(F)F,2,2.303683942,1049.0000001489284
2266,0.57474166819859,0.7439521940673703,0.01821097013005,0.2289929759226061,0.3614837019612164,0.0109284999221816,0.2091794965384406,0.0051008047451051,0.3490574484295037,0.5025551403172824,9.134120781371808e-05,1.0,0.752136358741792,0.3573895913308285,0.3450421462020795,0.9503842018142824,0.0057133850297982,0.4264230683336379,0.0165226917620013,0.0195670613903706,0.8580252490522682,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0139159482636618,0.5908965420543079,0.4877818104136535,0.1148332675020716,O=c1[nH]c2cc(Br)ccc2o1,2,2.309261002,1050.000000448382
2267,0.615333058339737,0.7205059116114878,0.0393752845464082,0.1191905200575257,0.4127675415113474,0.0,0.1356641598273433,0.0276087333934136,0.3413619871111061,0.3711454756615288,0.0370485221266208,1.0,0.672273384828589,0.3622026938113322,0.2113928837453522,0.8490506070488343,0.0,0.5504584914534628,0.0448124135701585,0.0479191313002521,0.8556959743202768,0.0126890169052664,0.0517295587681247,,0.0345428495674741,0.0024334605870882,0.1745026072144821,0.5204068683864553,0.5700622993956828,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,2,1.7964220640000002,3600.0000040543923
2268,0.6030371097064491,0.9409956266542134,0.0791662542805676,0.0322127436445094,0.6262731233886737,0.08031117961556,0.1359169451460489,0.04827830538795,0.3454975524122882,0.4543386599918127,0.0251455733569468,1.0,0.6786454275024577,0.3559430951684535,0.2913818611392293,0.8461916088062343,0.0337026073167347,0.5207761355193965,0.0748370180133258,0.0471268450854866,0.8561657440411853,0.0687029133191013,0.088215614251309,0.565491990312767,0.1998087060339197,0.03488970192431,0.1745517069012189,0.4878450088291574,0.1580376639663148,O=C1C=CC(N=Nc2ccc(N=Nc3ccc(-c4ccc(N=NC5C=CC(=O)C(C(=O)O)=C5)cc4)cc3)c3ccc(S(=O)(=O)O)cc23)C=C1,3,1.952746606,7500.000008624348
2269,0.6089654307321204,0.7643827914349389,0.0568221857123062,0.3098339555026765,0.5520777164630233,0.0,0.0119543604688552,0.0407063917541088,0.3490717859465653,0.4357114570526795,0.038731355634728,1.0,0.6227887098364396,0.3565302554321793,0.2416764246039295,0.9465553059903296,0.0,0.5030146252996752,0.0515543901869578,0.0767670325442437,0.8556897904089544,0.0665921128230744,0.0663785621518965,0.3379826228215282,0.1566775071948538,0.0255418514506118,0.0348054669913557,0.4880195213281195,0.3553900032576399,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(N)[nH]n12,1,3.153786418,300.00000027234364
2270,0.9967378907132216,0.9361864144431364,0.0259268789960212,0.2751354988665229,0.5044979532334769,0.1014751522535337,0.0106722850130316,0.0315437435252317,0.3488474130278058,0.4906904265156859,0.0485939376839908,1.0,0.7360881710027887,0.3575036139788661,0.216341802194909,0.9514115451809108,0.0522284288519567,0.4093036443322755,0.0235232844237711,0.0,0.9967433174816112,0.0117206941246719,0.0591459021140399,0.0523940054077374,0.2199683545828052,0.0030418257338603,0.0608895280133381,0.4130783962934928,0.0514558144127613,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1CC(C)C,2,2.415074499,1420.0000001429582
2271,0.5769657122924785,0.9352104457095506,0.0094182386824758,0.2468099795099529,0.2707471917108931,0.0,0.0663059092138941,0.010387105783961,0.325383754082392,0.3663202614858416,0.0064855813891199,1.0,0.7369138499073417,0.3622825910572197,0.4139746540730747,0.9744766522799176,0.0043012248624508,0.5162435231062452,0.0085451051525655,0.0,0.7230944557828799,0.0,0.0223000066148391,,,0.0,0.204022470835802,0.5348788468261565,0.1500121476889789,N#CC(Cl)(Cl)CCl,1,2.898766306,200.00000000632627
2272,0.588790356371321,0.7641706350391589,0.011274965854431,0.3187849104952552,0.500812057243838,0.0118621935246749,0.0120416014389637,0.0431950675231805,0.3473218125184718,0.358463569822403,0.0103079165089854,1.0,0.5458070515207567,0.3564305722022398,0.1998158963983968,0.9460698113614812,0.0,0.4799418783829649,0.0102297013343869,0.1339332445138936,0.855652099840685,0.0483433076865337,0.0272544180937061,0.2438434157134539,0.0654095241471157,0.0277927966693122,0.0348051793928906,0.488020617188144,0.1690542987623832,CC(=O)N(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21,2,2.465685616,1100.000000664431
2273,0.9956565091814789,0.9599758357889844,0.0288327164037292,0.233776467625286,0.54923062394381,0.0706598326663102,0.0660248373129657,0.0524444903662666,0.3488606312419291,0.3702467610393436,0.1409873541026854,1.0,0.587121323019034,0.3579661120965715,0.1814604144697806,0.9535097062407704,0.0456715843501704,0.5170948208007603,0.0261597313266643,0.1013574721288205,0.9951927985731084,0.1549356489587407,0.042821832104442,0.2258407484488249,0.0848822163607526,0.0887069172998176,0.2040017897052656,0.4132594674069624,0.0,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,3,1.782917679,7500.000004807089
2274,0.5815817168382187,0.7553806737093712,0.0318771155406876,0.3298369225469557,0.4166940436928249,0.0359051807737709,0.0111519245967574,0.0290600677635964,0.3472383791840896,0.4359581709689771,9.134120781371808e-05,1.0,0.7088433795875766,0.3570477203300764,0.290107888381164,0.9490620507586492,0.0166135706062925,0.5243622237877679,0.0289218943625293,0.0839096175617474,0.9952012974391716,0.0591477729105447,0.036839297240607,0.0998145112980487,0.0768312661215753,0.0233117012310067,0.034961110542706,0.485286230916776,0.1718730748082032,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,2,1.867040054,2800.000002490462
2275,0.4423450323214335,0.7526608701963504,0.0251786456580692,0.218348738648908,0.4822701843351668,0.0480779788084048,0.4201126301539626,0.0171051647851753,0.3468506254707028,0.4257122222092822,0.0103079165089854,1.0,0.6749369454557129,0.3572197489196577,0.381104286310485,0.865149681971282,0.0059250464290919,0.4145868967159023,0.0228444173057236,0.0399574290139391,0.8558605739049698,0.0297061494834615,0.0415840917026064,0.1912836511203577,0.148767087686331,0.0097704595929938,0.9999738165255624,0.4879093841566945,0.0,CC(=O)c1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I,2,2.139293749,4600.000001875513
2276,0.5742202053194452,0.705542305802347,0.0135275836813871,0.3155009207045024,0.4344442188019056,0.035158504085343,0.0040459553846303,0.0897378332096477,0.6508160951237231,0.2770421305342707,9.134120781371808e-05,1.0,0.5688046178266993,0.3638041112299433,0.1207014784371194,0.982309230426986,0.0,0.495700632900268,0.0122734864675562,0.1717903167317382,0.8535545974822271,0.0126890169052664,0.0345867114098942,,,0.0198691224917996,0.0347718393076448,0.4881905799093731,0.1618684579662873,C1CN(CCOCCN2CCOCC2)CCO1,2,1.985208613,2527.9999985233476
2277,0.5748642974275049,0.937880816256893,0.0233140006730141,0.0242833158671047,0.3824259232625274,0.0351207343328839,0.1391548452347791,0.0306416890841307,0.351357339668029,0.4519359134373406,0.0190403006249754,0.8597646441932458,0.806958794134449,0.361964738321618,0.1895088895944123,0.8417353469176218,0.0066715834648809,0.545130404376846,0.0337637614266984,0.0849167587805549,0.8541546642237849,0.0,0.043309899744703,0.0213118718430335,,0.0,0.2040017865970476,0.4881193799640142,0.0943472674535126,COP(=O)(/N=C(\O)CCCCl)SC,0,4.913227336,2.9999999965934707
2278,0.441423302974786,0.7399316817609443,0.0227755893822126,0.3374104985220344,0.340247671519961,0.0371303743192227,0.0109241964282527,0.016741385353028,0.3418357135505601,0.3873837230469049,9.134120781371808e-05,1.0,0.5865663446288144,0.3572402455712842,0.2499457298198269,0.949905147115215,0.0,0.5418823388567425,0.0206641403710421,0.0265388823119662,0.8546121371162947,0.0161929921688284,0.0173979821613378,0.0943418529746222,0.0239506741958061,0.0052359735152472,0.0348077842544527,0.4880069632887825,0.0,O=Cc1ccc(O)cc1O,1,2.538202867,399.9999999617359
2279,0.5742477490636355,0.7664343459478842,0.0305429640333339,0.3093650120379176,0.5141417479438581,0.0361966807167295,0.0120391265997124,0.0600520704656214,0.3417605441077276,0.457838173968451,0.0294397524574623,1.0,0.5828220061871573,0.3563220313669142,0.1827685576388845,0.9453783762068024,0.0055838759325439,0.4062404869513669,0.0277114275964871,0.2705701192453299,0.8580195057188823,0.0411513030682464,0.0390910868777326,0.2330063603925474,0.1433879019087247,0.0180161125777979,0.0348861789224957,0.4877660087154402,0.1066069605942696,C=CCc1c(O)c(CN2CCN(CCO)CC2)cc2c(C)cc(=O)oc12,2,2.054726963,3159.999998389978
2280,0.5732477129904499,0.9410126282315548,0.0318256497555375,0.0322115816106487,0.3877042649776969,0.0320905086442613,0.1359166067584014,0.013174307200049,0.3457378753118031,0.4550002207794655,0.0073150520623366,1.0,0.8916015911538417,0.3574385754498301,0.3317045554761841,0.84619354789287,0.0149022933171229,0.5672766266442264,0.0318852032111491,0.0,0.8550249227596396,0.017094017094017,0.0413494705434906,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.204010605718073,0.4879634315302731,0.0846596359445475,Nc1cc(Cl)c(Cl)cc1S(=O)(=O)O,3,1.508903029,7500.000005021396
2281,0.5741102169503696,0.7346107213002379,0.0285793463845285,0.2224907745372029,0.3522285692059947,0.0237243870493498,0.2091794196739432,0.0170105365268183,0.3472466619967406,0.4025520359552906,0.0276474062072049,1.0,0.7181493572420754,0.3609668822142972,0.1792998632647612,0.9675709956943228,0.0118497788694004,0.5573479628039634,0.0259298503978017,0.0,0.8558254854366943,0.0,0.0290481522289021,,0.0456588129002588,0.0,0.5908965420065293,0.4879712276172967,0.2049056116885042,CC(C)C(Br)C(=O)NC(N)=O,2,2.348441167,1000.0000006409507
2282,0.5735981218647812,0.9356392328620864,0.0157247768166432,0.0270385603999893,0.4071020959572411,0.0328512176329117,0.6409655454096121,0.043756403812437,0.3524254088865673,0.5142732042900018,0.0476499436532219,1.0,0.5728974241740129,0.3618993080081839,0.1192024118977697,0.4909026496291612,0.00873915549145,0.4816557511480268,0.0142669851475368,0.1197523623178442,0.8539363274735142,0.0,0.0327102274693455,,,0.0,0.1399243092943652,0.4882608856720062,0.082610210459534,CCCCNCCC[Si](OC)(OC)OC,3,1.371763031,10001.000005309215
2283,0.4429322908922637,0.740517456585072,0.0171697777073972,0.2649162484932821,0.3774440420168226,0.0354438884111308,0.0660275104471604,0.012131138249959,0.3489248902035446,0.4220919075933597,0.0190403006249754,1.0,0.6625478171066529,0.358875734210118,0.2675149552387199,0.9577036561566162,0.0118500928581839,0.4771932119799833,0.0155780248199565,0.0220150303718308,0.8573339230744575,0.049058538841028,0.0242663768161475,0.0998145112980487,0.0768312661215753,0.0269898754979845,0.2040017831957871,0.4879425019415532,0.0,O=C1OC(=O)C2CC(Cl)=CCC12,2,1.741,3387.6432957949037
2284,0.5768683586155896,0.7610913020087758,0.0199766424513549,0.2980116071688374,0.477327496738674,0.0117243775769159,0.0660274316603538,0.030266371853004,0.352652529044679,0.4639743869527284,9.134120781371808e-05,1.0,0.6398261829259284,0.3569984586853092,0.2586702345991178,0.9488504356364,0.0,0.2447724906561015,0.0181246744850128,0.0771434024410775,0.9951933368658328,0.0216648962018657,0.0321972959580188,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017865337627,0.487698935241503,0.1823435802199553,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,2,2.746800843,537.0000002362784
2285,0.5736084768652792,0.7078491098629948,0.0195292860112037,0.346405319997335,0.2677615743295912,0.0244962839219488,0.0082322264270928,0.0180002491457057,0.3417161200567825,0.3576831902576551,9.134120781371808e-05,1.0,0.6583267817980005,0.3596581179828357,0.156657713764131,0.9617587328972907,0.0,0.5578488894265483,0.0177187909699897,0.0,0.8556429465567341,0.0,0.0175892683945493,0.0182557251738753,,0.0,0.0348063835663892,0.488012424814243,0.168954742876058,C=CC(=O)NCO,1,2.412595876,391.0000001125895
2286,0.5741460267468315,0.7270246458346925,0.0228072606346127,0.299054037044041,0.4486161455732147,0.0363584774466237,0.0071437548147587,0.0359240765675979,0.3472521644465024,0.4217121478390392,0.1050527135947942,1.0,0.5182658869809077,0.3609886121318656,0.1168995679220573,0.9683405260594364,0.0059250464290919,0.5033932995853473,0.02069287548715,0.0589213878231765,0.8558296808897607,0.0,0.0239102094568372,0.0539049310804619,0.0048356959214902,0.0,0.0348431245365652,0.4879123456043773,0.0681808455875095,CCCCCCCCCCCC(=O)N(C)CC(=O)O,3,1.637661945,6250.99999451193
2287,0.577224049191259,0.733420032187965,0.0195965874225538,0.2860459444904351,0.4673898689295545,0.0238247070121791,0.0110840833942792,0.0352387157868396,0.3548466805543924,0.3689615015044971,0.0375217126358162,1.0,0.5693124531538529,0.3571599095610854,0.1875315798872927,0.949600608909372,0.0060587090966886,0.4478574036295791,0.0177798530917188,0.079509350596697,0.8572506684559722,0.0336489677235063,0.0268127898924491,0.1659829691417012,0.0426752498792811,0.0303678440692333,0.0348566643853815,0.4869006013973984,0.1326113759551903,OC(CN1CCCCC1)c1cc(-c2ccccc2)on1,2,2.138897903,1978.0000004477095
2288,0.4408510657573605,0.9387818549602184,0.0146162829826401,0.028388965191271,0.5512255916687088,0.043801623510549,0.6409608718561655,0.0318570927912043,0.3524254231214862,0.6659031604043041,0.2694433481635213,1.0,0.4656180450343263,0.3607518774333013,0.1073733279736318,0.4911271542653134,0.0089808708801662,0.5051783385908307,0.0132612560837628,0.0,0.8547353164303072,0.0,0.0346929020274754,,,0.0,0.1399261059701717,0.488279730412557,0.0,CCCCC(C)(C)O[Si](OC(C)(C)CCCC)(OC(C)(C)CCCC)OC(C)(C)CCCC,3,1.68914996,10000.999997382005
2289,0.5761577739050929,0.7531891878917337,0.0138126249529879,0.3194589023968783,0.478611945550065,0.0118621935246749,0.0122216853056875,0.0155638132568524,0.3491770508933394,0.3556409104064524,0.0192231771562905,1.0,0.5473738166544462,0.3566265015781071,0.2628811697073462,0.9470039842955412,0.0,0.4779001566664896,0.0125321025125267,0.0785581194665064,0.8556429091806678,0.0596283077576076,0.0197650482466388,0.2868419362037434,0.0955372345353763,0.0394201370307009,0.0348050705376685,0.4880210312440699,0.1239662419038225,O=C(Cn1ccnc1)c1ccc2c(c1)Cc1ccccc1-2,2,1.780250825,4549.999999224857
2290,0.4429620165583769,0.709893456607176,0.0312357726795858,0.2831931377556097,0.6642280207183237,0.0707450846593678,0.0097422017306347,0.0376934242552464,0.3488704733455986,0.4090212081756858,0.4376761471739855,1.0,0.439264323890643,0.3591371986818723,0.1159915837821934,0.9592939945592266,0.0060587090966886,0.41400262336647,0.0283400082613458,0.0842686046560849,0.8571761456563757,0.0,0.0376550029595222,0.2649653581646388,0.0233258526649072,0.0,0.0348772880447148,0.4878630223327086,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,2,2.507674923,2751.0000020345847
2291,0.5732483179911105,0.9414110402779649,0.0533502246679467,0.0320164249176457,0.4578199320995962,0.0641810172885227,0.1359578986665569,0.0262860389827854,0.3449566332479183,0.4592739296641291,0.0145387629168595,1.0,0.7702852447301954,0.355957582032735,0.2851737311918177,0.8460923370591954,0.0298045866342459,0.5609391698977302,0.0544243099082271,0.0720077784848557,0.8553377855610567,0.0242733170746908,0.0538992836681939,0.1491753280114143,0.0790736641433735,0.0097704595929938,0.1745610704526582,0.487823683794661,0.0584737476935079,Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1,3,1.4249919009999998,11399.999988131318
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2315,0.5742363065853409,0.7520467340756889,0.002565371444407,0.1188470952357406,0.4851973649677983,0.0,0.1356457935883611,0.0309714164012571,0.3524658694710774,0.3293670689782589,0.0541037494676799,1.0,0.5195836936923236,0.3574209327895606,0.1914849608492045,0.8492505340077704,0.0,0.4954465508205807,0.0114150248738348,0.0978964074644889,0.7138340100066665,0.0329187911945135,0.0215574878725504,0.2248852457950419,0.0616756505584493,0.0195428838084158,0.1745017001320974,0.5355355090140091,0.1248990927825596,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,2,2.264376084,1700.0000008580064
2316,0.442271642570508,0.7272367066506228,0.0104119242265286,0.2778288506831111,0.504476209533841,0.0235816948864559,0.0076605985488141,0.0127756549743119,0.3491200998166811,0.3926807663492764,0.2012817018657847,1.0,0.4180255570060848,0.36074212092635,0.1000616093512355,0.9670186656283496,0.0,0.4104903786069791,0.0094466694204486,0.0,0.8565205158352328,0.0,0.0124741816748057,0.0795066030456448,0.0145070877644708,0.0,0.0348393364946165,0.4879541622408335,0.0,CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC,2,2.127118936,2750.9999971810294
2317,0.9958091586157544,0.7503439802198233,0.0410459431105128,0.3333907500578701,0.4959071856822877,0.0580831824388725,0.0107558265983129,0.0281678186731118,0.3472539134930246,0.430857721891039,0.0103079165089854,1.0,0.7548966639469619,0.3574335823798657,0.2631633573211276,0.9509934991284584,0.0234596230001695,0.5397254401182323,0.0372407104757457,0.078529501029868,0.9953486710054464,0.0246523367723394,0.0556433241210856,0.1470554650704306,0.1030960564029878,0.0099191705986397,0.0608378162848368,0.4132079116402035,0.2094507814784087,C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,2,2.005599052,3299.9999999767997
2318,0.9956564660781242,0.9365945551357522,0.0160494071537441,0.2289936424029804,0.5122016456273659,0.0353586364180732,0.2091795896383994,0.0358721178429913,0.3491334201042124,0.3489419586679637,0.0462540967518062,1.0,0.6110876595323417,0.3572039552799184,0.2175384789204197,0.9495171837221732,0.0055595223406923,0.5276860667579713,0.014561520087642,0.1292587840157527,0.9951927063556648,0.037038447682563,0.0309165788166207,0.2127297232221222,0.0241341548584259,0.0242592658094324,0.5908965440056085,0.4132595507406413,0.0534235488182016,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,1,3.068487673,359.00000029200567
2319,0.9965238255015948,0.9361536954565868,0.0455115896989251,0.2758474178180649,0.4762261978280256,0.0569486449372152,0.0660273233487918,0.0200928370484704,0.346850775429076,0.5138121665709823,0.0194215811479027,1.0,0.916723816495316,0.3570877292115338,0.3348494007460909,0.9493715374347697,0.0489127642819528,0.5246743688841595,0.0412923618469495,0.0,0.9967232328488586,0.0465483286502385,0.0727146635275299,,0.1578272880352551,0.012526341759891,0.2040017872885189,0.4131881295042068,0.2435371385357503,Cc1c(Cl)c([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-],1,3.490161892,105.0000000693504
2320,0.4413923787538962,0.7156383133468992,0.0067578534808685,0.3048444778802284,0.4111070059521428,0.0118621935246749,0.0112590454599016,0.0064171610508044,0.3418376233372463,0.3436292518784671,0.0482058353433089,1.0,0.4499464161251141,0.3570197372004131,0.1724981059102815,0.948930460567184,0.0,0.539105912367355,0.0061313553995079,0.0,0.8546120130345756,0.0063445084526332,0.0057635129021436,0.1185098795445041,0.0072535438822354,0.0069812980203296,0.0348049643413587,0.4880212212073032,0.0,CCCCCC(C=O)=Cc1ccccc1,2,1.7754055830000002,3392.9999978496844
2321,0.5761014172464811,0.7372268967151566,0.0281082365050772,0.1191744567595466,0.3956110816447488,0.0356930943030305,0.1356642278475598,0.0499425057755308,0.3488555087804159,0.4820271061039531,9.134120781371808e-05,1.0,0.7377269407819909,0.3635354520284021,0.1760372589829293,0.84903449458535,0.006048062309157,0.4981839163716537,0.0345898960147985,0.0924955588134447,0.8568933305331617,0.0,0.0435649485240346,,0.0190096627068851,0.0,0.1745026068927062,0.4876656960513942,0.2593797874044348,CNC(=O)ON=C(SC)C(=O)N(C)C,0,4.863850039,3.0000000017955646
2322,0.5732471967245492,0.7461283035217106,0.0103010748431283,0.3324389900469061,0.3899922094279663,0.0,0.0116820880216476,6.257541731269304e-05,0.3548298366951569,0.3185721282965728,9.134120781371808e-05,1.0,0.470311365606498,0.3566863210236853,0.2330151450511945,0.947333976075783,0.0,0.5942728463248773,0.0093460965140712,0.0492196822288101,0.5978027763483125,0.0167359490870049,0.0058928029216778,0.1471574503439097,0.0345428495674741,0.0130272794573251,0.0174252672219661,0.5357765281678692,0.0853239022468638,Nc1ccccc1-c1ccccc1,2,1.859253798,2340.0000004038475
2323,0.5818415108954993,0.7549781606166046,0.0444585205566222,0.3242816025179265,0.4008865891197294,0.0243615874488421,0.0109824179788696,0.0100163783928855,0.3468508863715378,0.4763575216830069,0.0103079165089854,1.0,0.7456079705468394,0.3571568057010706,0.2450256539634666,0.9497358617077422,0.0097736152339144,0.5244710943233255,0.0403369192363642,0.0514198157113353,0.9953570587361604,0.0154075728370171,0.0418993668127148,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349775047368582,0.4852275402293259,0.2583697121011736,Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.150534008,1393.9999988677455
2324,0.5956420968099494,0.7620151642580333,0.0284170312159781,0.3211065283177418,0.4299746043853424,0.0111906166149052,0.011275988774161,0.0155837314916822,0.349108760966337,0.4752913960204802,9.134120781371808e-05,1.0,0.670623729402721,0.3570060409733984,0.2973410674415151,0.948929872546908,0.0,0.448068143568353,0.0257825829277491,0.024338748829441,0.8567788130904906,0.0411391123061103,0.032976777484215,0.1240645377688235,0.0823457121221682,0.015758845363791,0.0348578630775753,0.4869003940558652,0.2390367618777354,O=c1[nH]nc(-c2ccccc2)c2conc12,2,2.328779052,1000.0000003776021
2325,0.5826428744898291,0.7304322008504236,0.0378115164591539,0.2918472161573565,0.412043664703833,0.0367343360011809,0.0109540650932794,0.0101814640010908,0.3468393742398568,0.4215219920837634,0.0193148488112453,1.0,0.7189186224508963,0.3572219055256294,0.2404313489338354,0.9499552466978632,0.0159944214927846,0.5243669839240732,0.0343061367432337,0.0530777646239325,0.9953587167986166,0.0084593446035109,0.0423215616275844,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0350205045859687,0.4847843929168557,0.1667858550452721,CC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1,2,1.996,2141.241015629154
2326,0.4415115222001946,0.9378560778559468,0.0104119242265286,0.0231724343760008,0.3353426763023782,0.02248664393561,0.1391715274024155,0.0192942197070898,0.3513583479366224,0.3700258988188868,0.029998971518738,0.895667043128397,0.6232315990926365,0.362508812971032,0.134499690451623,0.8416692902608033,0.0065219749053461,0.5193287465439995,0.0220577935022718,0.0832278337883744,0.854150438435372,0.0,0.0255976302049908,,,0.0,0.1745770942708234,0.4881447824427316,0.0,CCCSP(=O)(CC)OC,0,4.86266795,2.5000000013158594
2327,0.4422527728143366,0.7294938776174964,0.0147667214315406,0.3503079126205512,0.3203385613453064,0.0244962839219488,0.0109027332946162,0.0112589689847476,0.3473831282947258,0.4213919860924326,9.134120781371808e-05,1.0,0.5570410521950523,0.3572670193167004,0.2472367648226049,0.9501155593669456,0.0059250464290919,0.5863664419439678,0.013397747885275,0.0,0.8556585148906567,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0348385389617546,0.4879530564732653,0.0,O=C(O)c1ccccc1,2,2.170343516,824.9999996660108
2328,0.5815900276031434,0.7470659727497856,0.027284783942675,0.1126688197898448,0.4158357710565921,0.012180793724421,0.1358733689173485,0.015115935560684,0.3473610096319956,0.4656089049820948,0.0103079165089854,1.0,0.7646956453196282,0.3583458539233914,0.2932992607638413,0.8450715448439065,0.0048868076169572,0.5287430406500861,0.0348987985129577,0.0785581194665064,0.9952010352570274,0.0344430964754214,0.0382350122514578,0.0670095789083674,0.0479013483916122,0.0352113739312289,0.1745125502346395,0.4852883493934443,0.2522410176933612,Cc1nc(-c2cccnc2)sc1[N+](=O)[O-],2,2.433708004,815.0000001019948
2329,0.5740649293624298,0.7618616038305357,0.0252103169104693,0.2964549626528174,0.5137266901332952,0.0473060819358058,0.0660683448274618,0.0247186142113447,0.3488840836446503,0.4357493258593069,0.0482058353433089,1.0,0.662749665205455,0.3570564151094058,0.2603826854106175,0.9489724158277568,0.0059250464290919,0.4151570858393838,0.0228731524218314,0.0707347577287222,0.8566637406124548,0.0678955650797946,0.0433262374144082,0.2800664481497406,0.1579700908562102,0.035452120519699,0.2040105830101253,0.4879010600215611,0.0541121922867378,CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl,2,2.253353427,2200.000002236755
2330,0.5736098234112628,0.749424865274966,0.0268374275025238,0.2968049686042965,0.5062918432615127,0.0479352866455109,0.0660275223047852,0.0255705431344212,0.3491142458677518,0.4019395716068583,9.134120781371808e-05,1.0,0.6363139640189709,0.3559045591404361,0.2605224282221391,0.9434621205296528,0.0058633814946676,0.3773546614893139,0.0243494190118711,0.0265388823119662,0.8556781847756894,0.040215895085138,0.0371514681011145,0.2501124348329384,0.1573309331468803,0.0151149535924887,0.2040017882199566,0.4879990663454824,0.0510387530133873,COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl,3,1.757682341,6250.999995785907
2331,0.6089626337274006,0.7643846901133465,0.0465211108691779,0.3065024718282939,0.5574974896293335,0.0,0.0119614153049106,0.0407063917541088,0.3490715922371971,0.4339749627131504,0.0584224106444807,1.0,0.6043263353375484,0.3565302561885139,0.2313501907001809,0.9465553093508056,0.0,0.4987608158431059,0.0422082936728865,0.0767670325442437,0.8556898109955063,0.0665921128230744,0.0605213577828987,0.3556827459041492,0.1566775071948538,0.0278416506347594,0.0348054669650033,0.4880195587348958,0.3111897634393215,CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12,1,3.166835503,299.99999995243184
2332,0.5815748751505654,0.9365780890228352,0.024386864348067,0.2180129485679136,0.340581398112223,0.0356197964479831,0.2091794316653514,0.0297605689824317,0.34735080592256,0.4417297245365458,0.0066550365435856,1.0,0.7913049660672907,0.3626336684383471,0.2354146658464956,0.9750108052121176,0.0093020201781481,0.5164544787529838,0.0221260394030279,0.0912279248202536,0.995200906033654,0.0122566491390155,0.0368730130777621,,,0.0064127317095412,0.5908965419351022,0.485286462848235,0.1245595215838339,O=[N+]([O-])C1(Br)COCOC1,1,2.668322416,454.99999969400574
2333,0.4427967692939514,0.7258083604496699,0.0208238484530572,0.2615153762735184,0.3830563736128107,0.0471633897729119,0.0660763793852872,0.0298692573787739,0.3468285359298811,0.4294222430773837,0.0377403322436305,1.0,0.6975517267735653,0.362699050274324,0.218933714546013,0.9758509711378476,0.0234307027196851,0.4433936623325622,0.0188933388408972,0.0863029234655159,0.8569924887067545,0.0,0.0356751165455071,0.0217098382663068,0.0380193254137702,0.0,0.2040105903472452,0.487882553868635,0.0,CC(=O)OC(OC(C)=O)C(Cl)CCl,1,2.854797382,320.0000000538858
2334,0.574200990065503,0.7078236168640933,0.0095251291593261,0.270075162442619,0.2924617834393019,0.0,0.1358644264919344,0.0184626540690826,0.3491315204871862,0.3045585218167755,0.0205244918101572,1.0,0.5808098562297673,0.3637010330650657,0.1276763036748948,0.8453305405580448,0.0,0.621631204218731,0.0201684596181821,0.0572634389105794,0.5897837286698553,0.0,0.0183807721388373,0.0129087470659252,,0.0,0.1745121535372266,0.5356361810137862,0.2975789499222968,CCNC(=S)NCC,1,2.621649484,316.00000003044494
2335,0.4418332525877111,0.7549604902481407,0.0202735604426057,0.2812479309854855,0.448121523696843,0.0355865805740247,0.066290393554227,0.0176011628185957,0.3485308141154572,0.4066112685264272,0.0095658209163945,1.0,0.6497334296469918,0.356975052009499,0.3246501095935574,0.9486453210279387,0.0173547595114042,0.5272598963497479,0.0183940661985237,0.048677497658882,0.8561067131044044,0.0251343803171769,0.0290244806473214,0.1848960415763578,0.1399420668643643,0.0099729615734309,0.2040149872281941,0.4879648165518797,0.0,O=C1C(=O)C(CC=C(Cl)Cl)C(=O)c2ccccc21,1,3.00324889,280.9999999114367
2336,0.4416877323489665,0.7107498332825989,0.0119598566875828,0.3688588091104487,0.2754659032859279,0.0227906934468565,0.008917885691252,0.0064171610508044,0.3418448067657187,0.3983010993592462,9.134120781371808e-05,1.0,0.5825440524995611,0.3591508174087616,0.2596024215486077,0.9593195361310284,0.0,0.3759939471157403,0.0108510982202187,0.0,0.8552756897319879,0.0089724899003046,0.012266746022391,0.0365114503477506,,0.0049365231716593,0.0348176052388707,0.4879633261786789,0.0,O=Cc1ccco1,1,2.957349729,106.00000005184236
2337,0.1778713549802308,0.5095735160954057,0.0,0.227285419298352,0.312211514660581,0.0,0.2091793760104521,0.0054506833047608,0.3524254269887923,0.1946099225088367,0.0671547947604707,1.0,0.430517944538309,0.3611755125287142,0.1147086230897446,0.9691959937362484,0.0,0.733831979952388,0.0,0.0233178474462912,0.3110494966939494,0.0,0.005666711714497,,,0.0,0.5908965416792182,0.7921013412993971,0.0,CCCCCCCCBr,3,1.585,5021.636161149827
2338,0.5769785511818919,0.937950555936387,0.0253172073873196,0.2530086075534721,0.5519276739256324,0.0468780054471241,0.0113608077152491,0.0541209516194765,0.3253936641548371,0.3893537216302368,0.0569382194592989,1.0,0.5424209973134402,0.3571207103929422,0.1658933975309913,0.9493873002718232,0.0053748415262029,0.376119988019566,0.0229701334386954,0.0286317194552897,0.8541419290128416,0.0241391914755457,0.038028911163616,0.2363863241622562,0.0554253278719087,0.0104719470304945,0.0347872232775299,0.4881693287305209,0.0730620219823041,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1,3.612316961,111.0000000359303
2339,0.5742382467043179,0.9352022510542962,0.0163463251449949,0.2622203424874486,0.4917486285669078,0.0,0.007546005211613,0.0442034090869959,0.3524254231292245,0.2545016321974971,0.1351432204370336,1.0,0.4312460448985157,0.3607649325373758,0.0881363963605431,0.9672787047773492,0.0,0.5381818402000811,0.0148309118011529,0.1101266108561084,0.711819499314445,0.0,0.0193327734776817,0.0848516864718965,0.0018133859705588,0.0,0.0175162381165916,0.5355416428135316,0.1516264844013492,CCCCC(CC)CNCC(C)(N)CN(C)CC(CC)CCCC,2,2.533553458,1000.0000010740853
2340,0.5745823433758155,0.935421700131388,0.0,0.2554914500171101,0.4841192497144715,0.011091493833384,0.0111847288646161,0.0315667794509124,0.3555648335239542,0.3530921736431321,0.0846195629924507,1.0,0.4223385663381172,0.3571420633171489,0.1430495475831414,0.9495359733199544,0.0,0.52186262068959,0.0,0.0539789362881981,0.5774276419511332,0.0236254486018528,0.0076366428934854,0.2126908613438647,0.0345428495674741,0.0419274136946952,0.0175543756266303,0.5354555957549084,0.0653389192420449,C[N+]1(CCC(C2=CCCCC2)c2ccccc2)CCCCC1,2,2.244486684,1700.0000018086628
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2356,0.5958615701277166,0.742949666567456,0.0291613056473801,0.2853874647498723,0.5428477205402398,0.0353011962482369,0.0113304321285255,0.0484806148282,0.3488453219516995,0.4187648569633757,0.0383550131047673,1.0,0.5951862634141453,0.3571413806142398,0.206360989925309,0.9495634388465036,0.0,0.3761203914385178,0.026457858156283,0.1081410700519867,0.8559053676887416,0.0315341315726286,0.0455929528393026,0.2598684306363459,0.0858161276493996,0.0158448603977742,0.0348221105321276,0.4879702862726315,0.1288348975044931,COc1ccc(CC(C)N(C)C(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1OC,2,2.542,1210.0254029816622
2357,0.5736911716510618,0.7381903977222324,0.0448069043330232,0.2599733681629507,0.3829453804928283,0.0631704519863696,0.0065138922260652,0.0709739500627991,0.3524253791638687,0.3497042906837588,0.0361190704168532,1.0,0.6034720827075356,0.3613714263653495,0.1116418961822366,0.9699547477852338,0.0307927322394394,0.6600219746156979,0.0406530055135503,0.0286317194552897,0.711960570679146,0.0,0.0347638193619373,0.0466574788514509,0.0575264994862477,0.0,0.0347732640048216,0.4882576583919398,0.0887470605409737,CNCC(O)C(O)C(O)C(O)CO,3,1.415451922,7499.999994747621
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2361,0.5749746595961647,0.7624322171102714,0.0441695203784714,0.2665158155278896,0.5802489079454656,0.0826072781840428,0.0660277840813566,0.0686407785951273,0.3488557613311892,0.4283259799072739,0.0292568759261472,1.0,0.6403657622496205,0.3570662153158418,0.2375334458778781,0.9491195514329168,0.0235981494225823,0.4092313774400596,0.0400747113018803,0.0727853651740363,0.8570730035149322,0.0802144970106331,0.0631239358894917,0.3732430721095629,0.281981222874796,0.0324415979743777,0.2040017934313139,0.4878610493087777,0.0703598712267244,CCOC(=O)C1C(COCCN2C(=O)c3ccccc3C2=O)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl,2,2.292085283,2750.999998398951
2362,0.5740562798098796,0.7585763328961691,0.0184524634296007,0.2831209929444146,0.457712366878285,0.0354438884111308,0.0660245680283181,0.0307987486218193,0.3488638762595937,0.4222020852745736,0.0389142321660431,1.0,0.6398261829259284,0.3569948864402901,0.2156501876566166,0.9488611114542296,0.0059970441622643,0.4126997075283259,0.0167417970223235,0.0280895348853616,0.8565806768756045,0.0283055187190935,0.0313917671793977,0.1562450675563114,0.096888819526504,0.0162076686400955,0.2040017848743264,0.4879127718339934,0.0734600365456165,Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O,2,2.034873621,2599.9999989216462
2363,0.4436530984525797,0.9586765605006,0.0987113759179714,0.2448947795755394,0.6835804765052705,0.2153228414684996,0.0120629424797522,0.1478957089100814,0.3488808885469436,0.4213552081754708,0.2797019060806353,1.0,0.5635769455025816,0.3565894890391411,0.1987817191840623,0.946703058813054,0.1310134862964198,0.5034218156295542,0.0895601731290744,0.2135061506131407,0.8571023825072518,0.1405446078299061,0.1146490291942642,0.0,0.5333709232357488,0.0532265280861815,0.0349415471576084,0.4879714522576572,0.0,CC1OC(OC2CCC(OC3C(O)CC(c4ccc5c(c4O)C(=O)C4=C(C5=O)C5(O)C(=O)CC(C)(OC6CCC(OC7C=CC(=O)C(C)O7)C(C)O6)CC5(O)C=C4)OC3C)OC2C)C=CC1=O,2,2.970804644,999.9999989073685
2364,0.4394219337701914,0.7051264424386058,0.008008867950672,0.2747419836560179,0.3811716553248035,0.0126340903972739,0.0074454173886737,0.0119034857091006,0.352425423170967,0.2403467136878324,0.0963203294788042,1.0,0.4086643104243463,0.3606610165002212,0.0876402889118182,0.9667273766526752,0.0,0.6951388722767046,0.0072663924857671,0.0289035036829259,0.7110145797784444,0.0,0.0057421721886591,0.0559300506036479,,0.0,0.0347353111235173,0.4883122545393999,0.0,CCCCCCC(CO)CCCC,3,1.270260333,10001.000004918045
2365,0.4539157873590358,0.9355690079087968,0.00730814149132,0.2658606944684579,0.3678058742790121,0.0241847378744765,0.0071762115972755,0.0113866123664087,0.352425217973797,0.2624583778075943,0.0968694258513439,1.0,0.4544039847809648,0.3608814751180983,0.0923510269255729,0.9677127452816846,0.0,0.556802028987436,0.0066306280418814,0.0,0.867430702372082,0.0,0.0128942802811457,,,0.0,0.0356010603870456,0.4829892007135593,0.0,CCC(C)(C)OOC(C)(C)CC,2,1.689441697,3562.999996221717
2366,0.440179077294289,0.7708347243011019,0.00730814149132,0.285776030739017,0.47727656785754,0.023439002723562,0.0662964701048205,6.257541731269304e-05,0.3542513519083939,0.4344026041921472,9.134120781371808e-05,1.0,0.5922550609233018,0.3574146851205004,0.5392152425517178,0.9501883470579509,0.0,0.4179064445749433,0.0066306280418814,0.0265388823119662,0.8542445793694978,0.0471444375002031,0.0549425832253395,0.0505245902237615,0.2876085217342435,0.0095950877336187,0.2040545690246554,0.4881858677469292,0.0,Clc1cc2c(c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2,2,2.230070248,2504.0000023951634
2367,0.5732470368596843,0.7514014919336923,0.0103010748431283,0.2965034695992732,0.3211559023684959,0.0,0.0660272099680181,6.257541731269304e-05,0.3542930050792214,0.3181133281886125,0.0103079165089854,1.0,0.5922119302685604,0.3571977579205097,0.2254666570175971,0.9497100836766054,0.0,0.6109761313827469,0.0093460965140712,0.0468537340731906,0.6007808170155037,0.0179449798006093,0.0115993154098898,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040017818218519,0.5357765686548948,0.1212975413034149,Cc1c(N)cccc1Cl,2,2.317919208,681.0000007551163
2368,0.6042899220188842,0.7070288249267344,0.0211682733229082,0.3764733763272196,0.238286411496581,0.0237128306735713,0.005445319342573,0.0170330221160374,0.3413734986367956,0.537329449568876,0.0103079165089854,1.0,0.7195255179302908,0.3621865286247884,0.2093133978887214,0.9739206469544596,0.0,0.3960048663148247,0.0192058332285698,0.0302896683678868,0.8558274803363417,0.0,0.0172214811898652,0.0129087470659252,,0.0,0.0348050453808151,0.4880211440142573,0.3657998303354387,CC(=O)C=[N+]=[N-],1,2.779,139.85640881782314
2369,0.5749891532934137,0.781165372459189,0.0395336408084087,0.2949735891263825,0.5760413680948044,0.0,0.066068672805173,0.0101390340728975,0.3488527701531622,0.4581276432320874,9.134120781371808e-05,1.0,0.6369097246959858,0.3553052114692548,0.3616132398073921,0.940427594578059,0.0,0.5079006253303875,0.0358686086815969,0.14138053525646,0.8562117278299595,0.0872596296166383,0.0500766624470796,0.4461643998450267,0.608022887106269,0.0301485168217918,0.2040105907610459,0.4879712083579703,0.073554062829831,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,3,1.7086493530000002,10000.999999337144
2370,0.574095299381882,0.7094131482774716,0.02182149290366,0.2702414728870048,0.2680811909648863,0.0118621935246749,0.1358644376711469,0.0112021410018602,0.3468741627618046,0.3429749443277746,0.0103079165089854,1.0,0.7746009468308658,0.3635191704031251,0.1969075384493275,0.8453271872739753,0.0,0.5522941305382656,0.0313248684470465,0.0302896683678868,0.8556411174836964,0.0,0.0229601714845733,,0.0072535438822354,0.0,0.1745121534129339,0.4880208353477988,0.3177611974167358,CC(=O)NC(N)=S,1,3.3735041530000003,50.000000049543935
2371,0.9968339461346394,0.9572167992805836,0.00365407074566,0.24315731120405,0.3695205539435137,0.0768936163385272,0.0660761844429409,0.0173063250474681,0.3524182455993568,0.546217465661454,0.0252620070394942,1.0,0.6739850956327992,0.3639789802880291,0.3879258935894382,0.9817992740573944,0.0169315963445011,0.6436637733870091,0.0033153140209407,0.0,0.9968538355438344,0.0,0.0508783061007714,,,0.0,0.2040105929534865,0.4130757626681526,0.0,FC(F)(F)OC(F)(Cl)C(F)(F)Cl,3,1.5786632230000002,6251.000006281643
2372,0.5741046390257571,0.7374169638462077,0.02182149290366,0.2879194327424415,0.437477309401331,0.0118621935246749,0.0113656294570122,0.0061593388539178,0.3473632594534147,0.3929792951954769,0.0090066018551187,1.0,0.5653435010682383,0.3570352205185775,0.2234314423315723,0.9490258915418758,0.0059863973747327,0.583566836958052,0.0197984949982938,0.0,0.8556446911786896,0.0103605389184842,0.0179540251737483,0.1734561524712662,0.0479013483916122,0.0139625960406593,0.0348052517615357,0.4880203607286896,0.1361007911911674,NC(=O)NC(c1ccccc1)c1ccccc1,2,1.752584259,4000.000004209462
2373,0.6024020278631521,0.7358051981933234,0.0280646885330271,0.2900094811796027,0.4333662347644148,0.0237243870493498,0.0109630425766031,0.0251122435219955,0.3472814670731685,0.4139592134493835,0.0294397524574623,1.0,0.6286337819742953,0.3572097527495878,0.1959446248214144,0.9499027903373708,0.0118604256569319,0.5242472287264379,0.0254629047610495,0.0308318529378149,0.8558214549401983,0.0125062767852494,0.0310301645859473,0.084368598987593,0.0466451245037715,0.0060459814369954,0.0348148876310868,0.4879712936920608,0.2170565206093376,CNC(=O)C(N=Nc1ccc(C)cc1)C(C)=O,2,1.823792707,3499.9999981951114
2374,0.5736701871079062,0.7033551402354542,0.0230725073734634,0.2883706310509921,0.3126549543831511,0.0126340903972739,0.0053537676381063,0.0312430849046447,0.3524240461507869,0.2400277144454525,0.0286976568648714,1.0,0.5391124869384826,0.3623805012548854,0.0837253591554885,0.9754035286272396,0.0,0.6610198656739475,0.020933532084553,0.0839668091109801,0.7110140059582754,0.0,0.0177592743669963,0.0185526636043133,,0.0,0.0347353060818537,0.4883121957469242,0.2529835146832698,CC(N)CNCCCO,3,1.368438019,5660.000003625958
2375,0.5769658675074909,0.9361390693815488,0.0161760921633444,0.2662413089901049,0.2955057826082213,0.0118621935246749,0.0079226541403299,0.0059087712177403,0.3253056528273206,0.3882058495990582,0.0307410671113289,1.0,0.5833268073661662,0.3600069575908255,0.1620913307778863,0.9634838961566176,0.0053748415262029,0.5214612386510572,0.0146764605520734,0.0236892679203112,0.855646986099892,0.0,0.0112424044757997,0.0129087470659252,,0.0,0.0348050362621355,0.4880211593711318,0.1317604517814948,CC(C)(C)C(=O)C#N,0,3.451,39.34468047737726
2376,0.4422696305437081,0.9376389875518144,0.0104119242265286,0.0099183473970648,0.3952213702100888,0.0235816948864559,0.1444688622948648,0.0311439747732673,0.3490394700485927,0.4057721858875781,0.029998971518738,0.9350140524904816,0.6704847027213289,0.3625087918275204,0.1844310224313755,0.8198964019755889,0.00440860183824,0.4107845414063603,0.0426716474201253,0.0,0.8565174646702705,0.0,0.0380961871682825,0.0185526636043133,,0.0,0.1749967217344448,0.4879543621007237,0.0,CCCSP(C)(=S)SCC(=O)OCC,1,3.10276386,215.0000001583824
2377,0.574045448970905,0.7337150939891591,0.0012826857222035,0.2888149100607154,0.3357135868345908,0.0,0.0660243846915521,0.0297910377445094,0.3524232207926337,0.2313306823406008,0.0587881637071108,1.0,0.494720143647652,0.3621228755929151,0.1064288690712416,0.974202522331618,0.0,0.5390142085348864,0.001163772202367,0.1072184781305609,0.7123318937538459,0.0,0.0126351574018487,0.0210798956867775,0.0072535438822354,0.0,0.2040017812071435,0.5355850050565059,0.1311256351765097,CC(C)N(CCCl)C(C)C,1,3.228376481,96.75000006269921
2378,0.5760716052898995,0.7288457007825496,0.0237217680476652,0.1184699421102963,0.3856859399567859,0.0355504021401366,0.1356451213102961,0.030110722616996,0.3491315448745156,0.4820149177838268,0.0295314241124171,1.0,0.7274672388375905,0.3623175920245824,0.1824999920628622,0.8493926549655758,0.006048062309157,0.5157158642474668,0.0306100824338643,0.0286317194552897,0.8568555171784145,0.0125062767852494,0.0386768205670183,0.0237595640273459,0.0190096627068851,0.0321489155183668,0.1745016954918036,0.487669556091886,0.1888085214209643,CCNC(=O)O/N=C1\SCOC1C,0,3.863,28.00039716209375
2379,0.4394216348928823,0.7107023486984454,0.008008867950672,0.3164260610438174,0.3198848875664945,0.0126340903972739,0.0109333414489697,0.0119034857091006,0.3527105894430303,0.2863460270966038,0.0095658209163945,1.0,0.4817984274499101,0.3572503740450581,0.1798932246084694,0.950064734901096,0.0,0.6024693662290233,0.0072663924857671,0.0289035036829259,0.7110142046075991,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.034735301569234,0.4883122899802369,0.0,OCCc1ccccc1,2,1.867107523,1659.0000008007817
2380,0.4399179863656501,0.7702298931434397,0.00365407074566,0.2843832628310833,0.413432693816988,0.011719501361781,0.066219676417517,0.0067413735579888,0.3525889378286377,0.400617192661438,0.0197823962175663,1.0,0.6787041283129772,0.3574492340623975,0.3499545689051797,0.9502631965010868,0.0,0.3843512836038134,0.0033153140209407,0.0,0.8536024824805676,0.0185823582619016,0.0357483179260311,0.0403110479354,0.1323839235092896,0.0034008645583099,0.2040369844318497,0.4882403790956702,0.0,CCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1,2.855672669,430.0000001191005
2381,0.5760209572375634,0.9391369284513076,0.041821888794315,0.2643280384671829,0.4861047956994827,0.0505363615890956,0.0660274276008504,0.0327601929195728,0.3543467893120616,0.4199890884333355,0.0082645062625279,1.0,0.7062456127064249,0.3569599137484486,0.2863752835121594,0.948576658733312,0.0173289074064208,0.5957035132004411,0.0379447208203875,0.0,0.7219144978294186,0.0645931796649568,0.042752764370457,0.2104168535152949,0.087122096456591,0.0215902594197152,0.2040017871132106,0.4882601224702898,0.1147073114257399,OC1=NC(c2ccc(O)cc2)(c2ccc(O)c(Cl)c2)C(O)=N1,3,1.628342603,7499.999997146171
2382,0.5767591128715892,0.7582433337397645,0.0235554939725647,0.2952887492038025,0.5105163051865947,0.023439002723562,0.0660275022505294,0.0367914248377953,0.3524351147045802,0.3769536898980269,0.0599066018296624,1.0,0.5987008763262731,0.3567930545810567,0.1783027165589274,0.9477981878221592,0.0,0.3822760240798597,0.0213717426051974,0.0289035036829259,0.8536642724975002,0.0311160402507133,0.039302929928166,0.1852282296067838,0.0836451619160598,0.008046883890291,0.2040017885081309,0.488190532539959,0.1462079603014781,CCOCCc1ccc(OCC/N=c2/[nH]cnc(CC)c2Cl)c(C)c1C,1,3.516697439,114.99999996659236
2383,0.5746248196596333,0.7264969677268298,0.0060452503018666,0.2698523492741463,0.269368765127937,0.0,0.1358644169801935,0.0315570653566751,0.3489608761177916,0.3039797388619905,9.134120781371808e-05,1.0,0.6021191208795375,0.3668414658788353,0.1334833997095941,0.8453303365145223,0.0,0.4889180581653767,0.0170111887358344,0.0924955588134447,0.7127293406183858,0.0,0.018193833353276,,,0.0,0.1745121530969192,0.5355184790503373,0.337597811563299,CNC(=S)N(C)C,1,2.572948765,315.9999997884525
2384,0.4433981250111527,0.9412039809175624,0.0171697777073972,0.0319516057085743,0.4468365396433764,0.0311759196087684,0.1359091156406099,0.0085720004606992,0.3468819763333444,0.4751542153860361,0.0073150520623366,1.0,0.7259638589242094,0.357460468192198,0.3316637919981437,0.8462938157315144,0.0100431069485116,0.4841217343113651,0.0185880282322515,0.0439456013476431,0.8555162493622888,0.0234952877742604,0.0373977659184215,0.1444189948129345,0.0191754998287492,0.012091962873991,0.2040105814138751,0.4879656011603077,0.0,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,2,1.937612449,3500.000002501627
2385,0.5747147961704699,0.7581311500998148,0.0291296343949801,0.3144588226213552,0.3737337232376827,0.0379022711918217,0.0102044877568655,0.0205871411984406,0.3524439399782589,0.3635924370033967,0.0298059722986869,1.0,0.630833471108872,0.3578668379753744,0.1821581681775986,0.9531873458800174,0.0,0.537343004471154,0.0264291230401752,0.0757871829774148,0.7153350316079473,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.0347538035773996,0.4882607989076676,0.1036366240681913,Cc1ncc(CO)c(CO)c1O,2,1.626289029,4000.000002723266
2386,0.5763661986529753,0.9399067560358674,0.0264177834082226,0.0306668807164755,0.3689454551446544,0.0337098188597489,0.1359826603426875,0.0317491287010237,0.3456713755809149,0.3755647422334919,0.0307410671113289,1.0,0.6548435162337026,0.3600246073225671,0.1408658168049786,0.8448150818980621,0.0151391572641911,0.5120166793141645,0.0269786821357374,0.0510567384769744,0.8550170232167943,0.0,0.0299957196400066,0.0129087470659252,,0.0,0.1745503838827445,0.4876864923729131,0.0970439742367446,CC(C)(C)/C(CS(C)(=O)=O)=N\O,2,2.42,734.7844424808223
2387,0.5961249658811971,0.7724486080348133,0.0155980918070428,0.2716082179180817,0.5279327565162598,0.011719501361781,0.0111247124576282,0.0338837509533425,0.3491084418827671,0.4226380966242126,0.0481040409996181,1.0,0.5582807943767655,0.3572436139842836,0.1967120081680366,0.9500267812083996,0.0,0.4380670254158975,0.0141520446831055,0.1394364296571663,0.85570243739841,0.0718847708962504,0.0346945840203958,0.2611119652878511,0.0982566894986393,0.0402581695574705,0.0348071828584902,0.4880089483587539,0.1474055058870128,Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C,1,3.178963142,249.99999981938356
2388,0.4413990382514181,0.7073341369557867,0.0067578534808685,0.2795921645920335,0.3670889997460329,0.0118621935246749,0.0091476387244765,0.0059087712177403,0.3473097374346674,0.3108734700365436,0.0686389859456524,1.0,0.4323979238298481,0.3589282099547694,0.1156962358123661,0.9581809930697136,0.0,0.5255563739791245,0.0061313553995079,0.0,0.8556382910003445,0.0,0.0056214378767272,0.0710576702212785,0.0048356959214902,0.0,0.0348050529218315,0.4880211756958077,0.0,CCCCC(C=CC(C)=O)CC,3,1.316476474,8120.000001940438
2389,0.5774109685865947,0.9423308337535524,0.0433816979750192,0.0312153350118572,0.4925728781172156,0.0557415262348305,0.1359127918145319,0.0431865407503386,0.3467603053934459,0.4273679133597717,0.0264468880108134,1.0,0.7397919468962381,0.35723386910384,0.2587356194495152,0.8463974283515322,0.0275497656649389,0.4465919519085907,0.0423699287009931,0.0817094840792222,0.8573425960112449,0.0363432566475625,0.0578996319031936,0.1231471630828762,0.1081512919044169,0.0232531462657987,0.174549960500372,0.486896120069883,0.1671840443790876,Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,3,1.6504253919999998,7499.999994697258
2390,0.4422532888927244,0.729584568835532,0.0147667214315406,0.2981342458779982,0.339655642293069,0.0244962839219488,0.0660271881989239,0.0112589689847476,0.3473602658162273,0.4218544603036062,9.134120781371808e-05,1.0,0.658362055985982,0.3572646276363519,0.3005263777548482,0.9499757639678652,0.0059250464290919,0.5866833778747778,0.013397747885275,0.0219728006738215,0.8556585892329838,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040017823216249,0.4879530456563985,0.0,O=C(O)c1ccc(Cl)cc1,2,2.126517142,1170.0000005001762
2391,0.5769664138444444,0.9378625958499768,0.020380450919456,0.0212428518026824,0.4236838171932664,0.0335766908642588,0.1429066157237773,0.014436951364793,0.3253592475893095,0.4685550906985823,0.0103079165089854,0.8766830018165238,0.7461341359564945,0.3569932345433765,0.2388093371922939,0.8269886049123704,0.006668792743928,0.4476862376636451,0.0335410642768628,0.1138594016543095,0.8541112933588879,0.0144410045370474,0.0378900891988131,0.0943418529746222,0.0239506741958061,0.0052359735152472,0.174834661780795,0.4882526309504238,0.0676575075698901,COP(=S)(OC)Oc1ccc(C#N)c(C)c1,2,2.41,1000.8225259492364
2392,0.5769742758769694,0.7107039670380663,0.0141808032621389,0.3209617239566276,0.3553067001095742,0.0,0.0106798493568224,0.006678571760182,0.3252551900965154,0.3081305558207632,0.0095658209163945,1.0,0.5286706772879272,0.3574515492291206,0.2076822990486773,0.9510931877939592,0.0,0.5013774591993321,0.0128661482372802,0.0535126528546587,0.7230253565057992,0.0063445084526332,0.0123543165670914,0.0508803414741729,,0.0069812980203296,0.017782773851606,0.5348759964839568,0.2114064265480992,N#CCCNc1ccccc1,2,1.49282872,4700.000003623954
2393,0.5771405609718376,0.957276593930242,0.0188364773649517,0.2480915345550776,0.3376065798606588,0.0,0.008706502931872,6.257541731269304e-05,0.3252244846423355,0.3253169981626367,0.0409576424125007,1.0,0.5152304521268286,0.3592576957179506,0.1594728838508107,0.9602331854076116,0.0107496830524058,0.4998411439768374,0.017090210305131,0.0,0.7233335214969935,0.0,0.0111967016005239,,,0.0,0.0177939299424284,0.5348319004312492,0.2107571169802364,CC(C)(C#N)C(C)(C)C#N,0,3.545339005,38.79999996699481
2394,0.57404600604654,0.7286283876638769,0.0092915536728755,0.3200778332707025,0.3724517099647423,0.0126340903972739,0.0106808238783313,0.0251354783948393,0.3524335291172109,0.3018136143930046,0.0103079165089854,1.0,0.5276495012900688,0.3574511306161355,0.1547071857554833,0.9510923637542444,0.0,0.4754826122443827,0.0084301646881341,0.0821443723099485,0.7128405410562682,0.0051802694592421,0.0128654012336314,0.0554854058182344,,0.0069812980203296,0.0347353119235557,0.4883122170899339,0.1124274189890514,CCN(CCO)c1ccccc1,2,2.003260825,1640.0000002652769
2395,0.5736913756385367,0.7354907140865282,0.0127714325303351,0.2726121399281996,0.3722492970470132,0.0126340903972739,0.0109491836734504,0.0184566802541632,0.3525961866782907,0.306831017529911,0.0282301094585504,1.0,0.5276495012900688,0.3572431928162357,0.1547071857554833,0.9500233823556806,0.0060587090966886,0.6102975755494686,0.0115874355704818,0.0264315859727644,0.7113074812728668,0.0051802694592421,0.0119527719335657,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353416014915,0.4883122150218361,0.0959720035674917,CNC(C)C(O)c1ccccc1,2,2.398560738,659.9999993557632
2396,0.5742491315912257,0.7834825142838576,0.0295967853678813,0.2979881272836303,0.620686907194146,0.0474487740986997,0.0144147369259477,0.0239484938913783,0.3488884777911888,0.4199888084905208,0.0409576424125007,1.0,0.5366041749211947,0.354474984936461,0.2899485574251924,0.9364878756284564,0.0,0.5215418985593403,0.0268529660027657,0.1444818404032508,0.856214743999068,0.1186720452489713,0.039122063556154,0.776301558430987,0.7101858321902446,0.0380944073675117,0.0348347411415968,0.4879701332289299,0.0614927658115122,Cc1cc(C)cc(-n2c(=O)c3ccc4c5ccc6c(=O)n(-c7cc(C)cc(C)c7)c(=O)c7ccc(c8ccc(c2=O)c3c48)c5c67)c1,3,1.7771353630000002,10001.00000403848
2397,0.5752847979982947,0.7435006338960778,0.0213860131831588,0.1126528052914525,0.4034900346436488,0.0118621935246749,0.1358735739909737,0.0183219543576436,0.3490402442086761,0.3964024807409225,9.134120781371808e-05,1.0,0.7154640502864403,0.3574128151924963,0.2555519675474589,0.8450157521417822,0.0,0.5673095329509139,0.0295468831378746,0.0308318529378149,0.8556465876908106,0.0349624134000897,0.0322983099957238,0.0725385058321321,0.0387730376799495,0.0307040672002236,0.1745125502829519,0.4880204569264943,0.264484265657907,CNC(=O)Nc1nc2ccccc2s1,2,2.209301333,1280.0000009791736
2398,0.576965874932726,0.7051265640743225,0.0130723094281359,0.2753895557843258,0.3811716553248035,0.011719501361781,0.0072383593232894,0.0134201716986649,0.3252514260469115,0.3100093551331425,0.0678968903530615,1.0,0.4891815964918076,0.3607714918895289,0.1144936981459779,0.9672668095915344,0.0,0.4946903587846841,0.0118604191735062,0.0289035036829259,0.8532395041681933,0.0,0.0122690911546029,0.0494807490801365,,0.0,0.0347525511229835,0.4882403765915611,0.0821428649126467,CCCCC(CC)COCCC#N,2,1.571185515,4920.000005487644
2399,0.5751388386320244,0.7059514767826154,0.023302123953364,0.2705314063141735,0.3997073940950351,0.0237243870493498,0.0078020480038921,0.0255868078345347,0.3411435850851774,0.3586869572561863,0.0379892600421372,1.0,0.613523275471339,0.3602397013619967,0.1765174531992334,0.964711541767906,0.0,0.5534930852142008,0.0211418616763348,0.0,0.8558741185464578,0.0103605389184842,0.0243088467955427,0.1017606829483459,0.0048356959214902,0.0181379443109865,0.0348152029204207,0.4879687195454927,0.173746856576294,O=C=NCC1CCC(CN=C=O)CC1,2,2.084205271,1600.0000012528014
2400,0.442270198435581,0.7265385054197006,0.0104119242265286,0.2899754229288752,0.4179518585879671,0.0235816948864559,0.0098217978225394,0.0127756549743119,0.3490225895720112,0.3927588939877311,0.0701231771308342,1.0,0.463089744505385,0.3583754837913388,0.1282523216128265,0.9555644571736358,0.0,0.415076778322889,0.0094466694204486,0.0,0.856519986479614,0.0,0.012280495741732,0.0812637474876534,0.0205586412557332,0.0,0.034839289015459,0.487954307833557,0.0,CC(C)=CCCC(C)=CCOC(=O)C(C)C,3,1.475853196,7499.999992784869
2401,0.4426850971487261,0.7399502801223818,0.0244779191987173,0.2962845114748574,0.4700206576503498,0.0588828911346929,0.0660692523722474,0.0321675326719873,0.3488668641382342,0.4641130671622749,0.0292568759261472,1.0,0.6512668947417557,0.3574575641085951,0.2284715324897082,0.9507420126840056,0.0184079887108688,0.3954853095272493,0.0222086528618379,0.0219728006738215,0.8568896549891176,0.0161929921688284,0.0432489176651578,0.1305787934802253,0.0391354703986418,0.0052359735152472,0.2040105794295368,0.4878617585435835,0.0,CCCCOC(=O)COC(=O)COc1ccc(Cl)cc1Cl,2,2.777,560.1211653765057
2402,0.5959610640417699,0.9368534575196588,0.0194659435064035,0.2659830074280253,0.477888950973678,0.023439002723562,0.0660692784921055,0.0278369569070141,0.3526524233714758,0.3670937933017117,0.046986069655661,1.0,0.7085307096345341,0.3572408226693886,0.2422733671543596,0.9497328239791268,0.0057442031551818,0.5042939665619932,0.017661320737774,0.0463115495032625,0.8545284913701254,0.0479139928055619,0.0460052367673019,0.1340321299888142,0.0316580526978606,0.0239988902121671,0.2040105791897704,0.4882022521974281,0.1845627795544673,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,2,2.388061241,1342.9999993341125
2403,0.4422710588916876,0.7080470481214404,0.0104119242265286,0.2795622872108382,0.3939756798750753,0.0235816948864559,0.0093026604698041,0.0127756549743119,0.3472550367537646,0.3915194540120539,0.0686389859456524,1.0,0.4653488765389402,0.3587538212653413,0.1188102230335739,0.9574188319022509,0.0,0.4102103430310332,0.0094466694204486,0.0302896683678868,0.8565174657839705,0.0,0.0120376706261936,0.0743257159294675,0.009937452469845,0.0,0.0348392955659375,0.4879543194302004,0.0,C=C(CC)CCCC(C)COC(C)=O,3,1.422274591,7500.000002482681
2404,0.5739249113613563,0.9380497829985628,0.0142876937389892,0.0236186300391757,0.373754519576536,0.0,0.6410825173583463,0.0255279304433474,0.3538288404154225,0.3135951779816165,0.0580554428743223,1.0,0.581061700118108,0.3673770600348542,0.1732907193211583,0.4903078450534545,0.0250043709354383,0.5960719376501453,0.0129631292541441,0.0,0.5702538694474909,0.0233112125665894,0.041184262649024,,,0.0918233430743692,0.1399532492193711,0.5358304778568973,0.3044514066658053,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1,1,2.642490241,499.99999976254765
2405,0.5761584396552062,0.7456748559208337,0.0107088422177794,0.284235876891368,0.4993471705743321,0.011719501361781,0.0661095266296708,0.0097176174564247,0.3544888071756502,0.3431580244186564,0.0285046576448203,1.0,0.6566033045303438,0.3572428569152713,0.2828271016625248,0.949748742218776,0.0,0.4729061326338141,0.0097160611339595,0.1444765214879711,0.85336028945002,0.0331033790843925,0.0383640095794347,0.2508939199840599,0.0607866337311042,0.0172057827582339,0.2040193738637402,0.4882402522221781,0.109090586786358,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,2,2.756934319,668.0000006513798
2406,0.439215956904847,0.7280619901981665,0.0091292385043251,0.0579534557303633,0.339655642293069,0.0112639860736859,0.1357081530138471,0.0109887456395808,0.35295521192394,0.3721821184782544,0.0073150520623366,1.0,0.6918908357698789,0.357470580282962,0.2755282048528594,0.8483972017165905,0.0110929921398446,0.2668152389720645,0.0082828972180815,0.0219728006738215,0.994883719532105,0.0115556796277628,0.0181676946438106,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017845240812,0.4883559161588945,0.0,C[S+]([O-])c1ccc(Cl)cc1,1,2.576592572,463.0000002551899
2407,0.5771404725765661,0.7125527878809099,0.0188364773649517,0.3553505403200367,0.3397515581940608,0.0,0.0111228729951752,6.257541731269304e-05,0.3251923369824165,0.3505041571409378,9.134120781371808e-05,1.0,0.5372881108321136,0.3570486000473723,0.3318311827469301,0.9491878240697874,0.0,0.5118608489685323,0.017090210305131,0.0,0.7233260715219603,0.0103605389184842,0.0114977735599453,0.0975840129367671,0.0048356959214902,0.0060459814369954,0.0177938917624249,0.5348319081533598,0.2164242375694167,N#Cc1ccc(C#N)cc1,3,1.30148441,6399.999998287022
2408,0.573615644496144,0.7457577652858117,0.0262871394920722,0.3353257919795492,0.3866289908327974,0.0363584774466237,0.0109182966766318,0.0171676468054573,0.3472825306295872,0.3908861979917409,0.0103079165089854,1.0,0.6428694789338636,0.3572501146007205,0.2292073956085981,0.9499983731973376,0.0117267629893352,0.5510591234431301,0.0238501463694976,0.0302896683678868,0.855826607172592,0.0115556796277628,0.0237620702231095,0.0776942151755383,0.0456588129002588,0.0060459814369954,0.0348171667769848,0.4879716081529317,0.0932025055230374,CC(=O)NC(=O)c1ccccc1O,2,1.998004908,1800.0000001586236
2409,0.4422710777706391,0.7110674390876572,0.0104119242265286,0.3142835645474523,0.3938450827175018,0.0235816948864559,0.0098126992785275,0.0127756549743119,0.3472865343091418,0.3920499286915568,0.0599066018296624,1.0,0.4758212299714663,0.3583755139420618,0.1341610678718666,0.9555646433746128,0.0,0.4145256768037376,0.0094466694204486,0.0302896683678868,0.8565175924225356,0.0,0.0120498148273666,0.0721086000346143,0.0086357123918685,0.0,0.0348392958529562,0.4879543199309281,0.0,CC(=O)OCC=C(C)CCC=C(C)C,3,1.491494465,6330.000000009766
2410,0.574168302151109,0.9379888470990058,0.0183416140462004,0.2565988006781337,0.505816747463906,0.0118621935246749,0.0126005999594207,0.0313436793430323,0.3472908916792967,0.3568080217885992,0.0576803150518898,1.0,0.500640070247919,0.355836022668887,0.1672880170864931,0.9431468512475828,0.0053748415262029,0.5349849883758975,0.0166412241159461,0.0,0.8556453932912176,0.0208601163312768,0.018245912652857,0.2426573575463687,0.0531290427330158,0.0112819549522427,0.0348051906972608,0.4880205921278111,0.094389173349176,CCN(C)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12,1,3.678293909,71.0000000440993
2411,0.5747733242166617,0.7627636276904173,0.0325620063738395,0.2519044633307293,0.5752035534374769,0.07045970033358,0.0117488135253296,0.0762599968933264,0.3490268183543795,0.4043282497081492,0.0931488251996535,1.0,0.5685291446011804,0.3566232524794359,0.1747055160963012,0.9470056378777032,0.0,0.3752657647510884,0.0295432912483611,0.2164166619989834,0.8566039886973003,0.0912345581350678,0.0530859545654892,0.4286541627649811,0.3051907821526723,0.0609161622609846,0.034853298382343,0.4879076445070929,0.0767866888209565,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC2CCCCO2)C1OC,1,3.4597235910000004,173.0000000981585
2412,0.5958617263310153,0.7570059516268591,0.0150953106751915,0.2921885397181234,0.4570746183005799,0.0118621935246749,0.0660245701627094,0.0218650082686356,0.3490351458311572,0.3658133084796786,0.0303647245813682,1.0,0.6398261829259284,0.3569950159886108,0.2180547662512896,0.9488614128742368,0.0,0.4872327449817836,0.0136958747148937,0.0542193706370654,0.8556517004541176,0.020597102299143,0.0328143357461207,0.1279604819289355,0.0479013483916122,0.0111598013212384,0.2040017847943022,0.4880207201707345,0.2112301382439329,Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl,2,2.200623837,1749.9999997530874
2413,0.4422884426562277,0.7107720322837504,0.0184207921772006,0.3162105939902043,0.3978239422556271,0.0362157852837298,0.0109380131472632,0.0246165652660999,0.3491453268829587,0.3966177059119546,0.0190403006249754,1.0,0.5357348881478681,0.3572504152408078,0.1834415996734432,0.9500650585273293,0.0,0.410861529949737,0.0167130619062157,0.0280895348853616,0.8565181394909821,0.0063445084526332,0.0180455534401209,0.0863747719086467,0.0036267719411177,0.0069812980203296,0.0348408822285891,0.4879420224539761,0.0,O=C(CCO)OCCc1ccccc1,3,1.357,8537.216796648867
2414,0.9969783129814124,0.9364984176226292,0.0113541439854312,0.2753656234738928,0.4380044028632809,0.0651741149767461,0.0109538392320401,0.0101390340728975,0.3524263318213008,0.501235195550393,0.0183186704856483,1.0,0.7088433795875766,0.357175360940274,0.312312088260973,0.949871405428004,0.023564431643703,0.5699098928673059,0.0103015391246565,0.0,0.9970751126008642,0.0420337089854212,0.0474062621911033,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0609032654556408,0.4130334295279402,0.1513419339842225,FC(F)(F)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.45004716,9.016000004794412
2415,0.5760859538289538,0.7289293737874003,0.0394465448643084,0.3220753567656541,0.5101510389484137,0.0588828911346929,0.0109148082285002,0.0421811895297655,0.3485111143847251,0.5002097627837698,0.0302735197050079,1.0,0.6417646030599342,0.3572750576700704,0.2063987896709125,0.9501811193666168,0.0117884279237596,0.400814468253846,0.0357895871123003,0.0265388823119662,0.8567276311317871,0.0207855129896807,0.0516474332264652,0.13681591528375,0.0554289291351207,0.010122882129478,0.0348514711966025,0.4879006858732482,0.1461296093042204,CCOC(=O)C(=O)Nc1cc(OCCOCc2ccccc2)nc(C)n1,2,2.351436339,1599.9999985138504
2416,0.5747213063886101,0.7439477848174798,0.0228230962608127,0.112659742885558,0.5060843884344524,0.047020697610018,0.1358736954317444,0.0239842926097164,0.3491078224141446,0.4464642165902893,0.0295314241124171,1.0,0.690032894327627,0.3574101415560708,0.264970129259194,0.8450128209921773,0.0119837555257806,0.3946314567231784,0.0308507390312673,0.0219728006738215,0.8565738748727975,0.0486272586082098,0.0454493532430702,0.2061090771228038,0.0915471090474885,0.0345727712487667,0.2040017904961464,0.4879282166569771,0.0519914492419189,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1,2,2.61971099,907.0000002273747
2417,0.5736996604090268,0.937856734857377,0.0255864130327203,0.0244095744333487,0.3678058843556072,0.0455410677483712,0.1391437252745516,0.0333482908090971,0.3489995639048673,0.4591190140477397,9.134120781371808e-05,0.8585547398884732,0.7697842835339588,0.3638428767148183,0.1722566192422679,0.8419625238475791,0.0067472271147498,0.5382513848685442,0.0358255060074351,0.0930391272687172,0.8557109868242183,0.0,0.0436814606737687,0.0129087470659252,,0.0,0.1745771065759137,0.4879730835951344,0.0959195861316027,CNC(=O)CSP(=O)(OC)OC,0,3.889444321,27.50000001660307
2418,0.5882355629431626,0.7534272129335333,0.0160810784061442,0.2817951070307937,0.5011570355260193,0.0237243870493498,0.0109552586153018,0.0120055346543455,0.3489249381299213,0.4026267544482511,0.029998971518738,1.0,0.5609471104821684,0.35745044824576,0.2221756687038652,0.9510910306578728,0.0058740282821991,0.5283964818247873,0.0145902552037499,0.0,0.8558381833870286,0.0555133493717048,0.0270749402659059,0.2440278767936879,0.0799077368820423,0.0298188204810824,0.0348149750072997,0.4879708987326773,0.1185243957116671,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.377605651,1342.999999384048
2419,0.1402148416531721,0.7148673976223818,0.0,0.3496615485359618,0.2987700250050758,0.0,0.0111888967618051,6.257541731269304e-05,0.3545202965712822,0.2824976327555644,0.0205244918101572,1.0,0.3862052210496328,0.3570200993398406,0.1737439479323756,0.9489392534477092,0.0,0.5857756414346245,0.0,0.0,0.5782311834131788,0.0146520146520146,0.0,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0027673166247313,0.7854511417504872,0.0,Cc1cccc(C)c1,2,1.3734572180000002,4492.999995574626
2420,0.4429583608313814,0.9401358487486002,0.0275817019339258,0.024333383818567,0.4086797668904439,0.0545053967942716,0.1391480004532439,0.0328853051668337,0.3467421901130527,0.4604736669992519,0.0307410671113289,0.8494480129879296,0.6971911902791801,0.3637467136977104,0.1646722954202715,0.8414665172948034,0.016511542852738,0.5149599516302725,0.0406458217345234,0.0251673370741379,0.8552333371865538,0.0,0.0511682872502408,,,0.0,0.1745830353021426,0.4879211338236787,0.0,CCOP(=O)(OCC)SCS(=O)(=O)CC,0,5.742436028999999,0.5000000000092305
2421,0.5818415284668561,0.7570504833659724,0.0444585205566222,0.3227530852639823,0.401011853076114,0.0243615874488421,0.0109820247477966,0.0100163783928855,0.3468508420700092,0.4720438379900328,0.0103079165089854,1.0,0.7456079705468394,0.3571576562515714,0.2450256539634666,0.949738543754562,0.0097736152339144,0.5245492229331439,0.0403369192363642,0.0779586980233016,0.9953570646959208,0.0154075728370171,0.0418876459387501,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349775048132679,0.4852275402298786,0.2584128630846912,Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-],2,2.312978174,959.000000526824
2422,0.5740449831896861,0.7408742931093601,0.0080405392030721,0.2825754299759581,0.4474375844315416,0.0118621935246749,0.0112024051829853,0.0302016158588154,0.3491558898870378,0.3402677205104598,0.0673376712917858,1.0,0.4905982651534787,0.3570337115909565,0.1573551278750346,0.9489812655305268,0.0,0.5292485795694101,0.0072951276018749,0.024338748829441,0.8556438545746814,0.0209656213887604,0.0132304773562273,0.1778716106767006,0.0391923478606474,0.0200955726871731,0.0348050594223728,0.4880210943089965,0.0762266003352366,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1,2,2.597422694,619.9999993210258
2423,0.5750583629268522,0.7078842126252661,0.0195292860112037,0.3793832805079216,0.3133655797735309,0.0247454898138484,0.0096857632908261,0.0112979892194143,0.3490236033223677,0.3740374866571977,0.0103079165089854,1.0,0.6282454092083,0.3583731329838115,0.169229601555679,0.955534114147312,0.0058633814946676,0.5657584507000584,0.0177187909699897,0.0265811120099755,0.8556432818619956,0.0,0.0174681055357796,0.0233287394257254,,0.0,0.0348082778434871,0.4876901644226553,0.1278049613351207,C/C=C/C=C/C(=O)NO,2,1.713,2462.024977620634
2424,0.5740566164396725,0.7585711851998279,0.0184524634296007,0.2903412916594424,0.4977570488728181,0.0354438884111308,0.0113676512639274,0.0253631309356977,0.3488583634003717,0.4193543628368146,0.0491308074672149,1.0,0.5458070515207567,0.356994790571509,0.1980252527640658,0.9488608204798302,0.0119220905913562,0.4075713770709316,0.0167417970223235,0.0,0.856578499018647,0.0217613412925342,0.0251694712497419,0.2045518416549008,0.1151527767503859,0.0122172715355769,0.0348451876317868,0.4879095904704708,0.0578648998765101,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,2,2.009046162,3187.0000013239646
2425,0.5769668618693575,0.95872904693699,0.0291454700211801,0.2353476028347388,0.5052999160595739,0.0362157852837298,0.0097100956552702,0.0290737184586243,0.3253599526479064,0.3792426734572613,0.113124551084412,1.0,0.5327060709210447,0.3588588719185444,0.1713445161380688,0.9579195231293004,0.0058740282821991,0.5045807680333263,0.0264434905982291,0.0236892679203112,0.855667174844266,0.2543685252186732,0.0243394886747752,0.2364133645216674,0.0994396262511807,0.1993094963216201,0.0348089831367495,0.4880042212467842,0.0452298032807408,CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O,3,1.517732902,10000.999999933068
2426,0.5747162899157379,0.7577970039637713,0.013111898493636,0.2914258339304532,0.340579720832075,0.0126340903972739,0.066120239941448,0.0102629168962169,0.3542456765605432,0.3991430446007983,9.134120781371808e-05,1.0,0.8006363503714611,0.3586539948955727,0.4294654337645845,0.9565210466767412,0.0,0.5620087671277846,0.011896338068641,0.0,0.715244500426778,0.0195360195360195,0.0297230631620449,0.0277427029091172,0.0575264994862477,0.0035123978125444,0.2040193765467511,0.4883121953243093,0.1231201178429467,Oc1c(Cl)cnc(Cl)c1Cl,1,3.394530477,80.00000002059288
2427,0.5815797743653108,0.7400922386137561,0.0353886656505473,0.3374669528499099,0.3572010455893621,0.0248148841216949,0.0107022160153126,0.0102015890562109,0.347340204126931,0.4407610727718318,9.134120781371808e-05,1.0,0.7269286170951027,0.3574075142168934,0.2409315165069123,0.9508799714551702,0.0048868076169572,0.5245335012418142,0.0321079003609848,0.0265388823119662,0.9952008265494848,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593683324982,0.4852874007878545,0.2138201018002814,Nc1ccc([N+](=O)[O-])cc1O,2,1.621082177,3688.0000018868773
2428,0.5732481120908568,0.9398544072282125,0.0502464419327381,0.0333545383609519,0.4128145661176432,0.0669361896044032,0.1358612474453793,0.024370700767484,0.3455393652355888,0.550392986394135,9.134120781371808e-05,1.0,0.7668734945123757,0.3572284185833227,0.2641977628094581,0.8475006774122439,0.0274760289987394,0.5074581409855005,0.0485982651173649,0.024880933399369,0.8558877239577518,0.01366484520812,0.0476129970091664,0.086088332830788,0.0479013483916122,0.0052359735152472,0.1745527664407563,0.487820255036396,0.0735404049265871,Nc1ccc(OS(=O)(=O)O)c(C(=O)O)c1,3,1.589579158,6000.000000353561
2429,0.5815760433582746,0.9378651604742494,0.0280409350937271,0.0212424314077735,0.4449137588015539,0.0457574845886798,0.1429066255223693,0.0183970731864513,0.3472974253526478,0.4758844931286448,0.0205244918101572,0.8637410884449777,0.7534041766086805,0.3574389488786613,0.2182347991408048,0.8269888352838323,0.0115556003608853,0.4581065983154315,0.0404913704854438,0.0781910096353734,0.9952013711138248,0.0094099417609976,0.0511201501508206,0.0621388860868567,0.0145070877644708,0.0060459814369954,0.1748346632505591,0.4852853801996947,0.0702278922924062,CCOP(=S)(OCC)Oc1ccccc1[N+](=O)[O-],0,4.066348292,24.99999999331453
2430,0.5736095449515093,0.9402542549059258,0.0275381539618757,0.2604743769225627,0.5035093453962016,0.0371303743192227,0.011972776051314,0.0163582793380527,0.3491519844705582,0.380394304832348,0.0080816297312128,1.0,0.562880493468298,0.356670336096859,0.2678056408628276,0.947206205709348,0.0053748415262029,0.55587410041179,0.0249851834557568,0.0492196822288101,0.8556478146692392,0.0766900617302712,0.0245393569140466,0.3347650522021087,0.0945706379687755,0.0355704279845357,0.0348080063041319,0.4880064209130587,0.0535708593392192,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,1,3.547287782,90.00000002362268
2431,0.1376180135583946,0.937934407150498,0.0,0.2564836802362494,0.4024212164121573,0.0,0.0105643523782475,6.257541731269304e-05,0.349098710693708,0.2693304409304727,0.0701231771308342,1.0,0.3699850499252068,0.3584097673471466,0.1197087488146509,0.9557361281321622,0.0,0.606878232585305,0.0,0.0,0.5753895679378331,0.1325473671911479,0.0,0.0664144256040311,0.0456588129002588,0.1913988615724844,0.0026128499161451,0.7876758527262269,0.0,C=C(CCC)C1C(C=C(C)C)C1(C)C,2,1.869109811,2600.000001435499
2432,0.5956309074666277,0.731766911363096,0.0113541439854312,0.3448879264035379,0.376118506970136,0.0,0.0110713116826746,0.0103709377474063,0.3548207168989365,0.3268290729295937,0.0103079165089854,1.0,0.5255214080838099,0.3571518528601858,0.2240884016769008,0.9496148165022512,0.0,0.5646486180571288,0.0103015391246565,0.0492483006654485,0.7167260030765497,0.0196212739962895,0.0133101061754905,0.0958913986812902,0.0239506741958061,0.0175184914579629,0.0187709067661761,0.527657087731906,0.2087816948487122,Cc1cc(-c2ccccc2)n[nH]1,2,1.943944955,1799.9999992401665
2433,0.4414123519683399,0.705621136837015,0.0117183633880322,0.2897510696663348,0.2751511715054752,0.0235816948864559,0.0086974070701548,0.0192663674990926,0.3417810741140149,0.346422050141136,0.0090982735100735,1.0,0.5691256524531575,0.3592756655108719,0.1977937198922991,0.9598849856438366,0.0,0.5125329747021834,0.0106319929598965,0.0,0.8546307595015693,0.0089724899003046,0.0118929085526541,0.0329918196889288,,0.0069812980203296,0.0348066897134967,0.4880106423364039,0.0,O=C/C=C/C1CO1,1,3.199,62.04023503185853
2434,0.4417878771898245,0.95792021307679,0.0282824283932777,0.1175269351244097,0.5420068594078239,0.0482206709712987,0.1356848184526995,0.0376889833279833,0.3468283177882977,0.3321424286156282,0.1317794113158689,1.0,0.5540019670585651,0.3579691951054182,0.1793409695213907,0.8492436104827757,0.0055595223406923,0.5265335136825586,0.0438354196224923,0.1582925467246722,0.8559867288778223,0.0990158100342522,0.036273907170403,0.2480885822535232,0.1698964911438501,0.0829062495058238,0.1745105945520629,0.4879715142910967,0.0,CC(=O)SC1CC2=CC(=O)CC(SC(C)=O)C2(C)C2CCC3(C)C(CCC3(C)O)C12,3,1.653854794,10000.000010085818
2435,0.4426372989032323,0.7573924064464683,0.0208238484530572,0.2998632034406326,0.4008810428042164,0.0471633897729119,0.0100018664121515,0.0265055141974393,0.3488453806642891,0.4306066156005189,0.0379892600421372,1.0,0.5578543145596327,0.3581001077947637,0.1735117299558921,0.9540924959790628,0.0118500928581839,0.4085700339300442,0.0188933388408972,0.0487619570549006,0.8568353217992359,0.0084593446035109,0.0239202273067076,0.0887033161588275,0.0575264994862477,0.0136034582332398,0.034859197975576,0.487858679885499,0.0,COC(=O)C1=C(C(=O)OC)CCCC1,2,2.45204505,699.9999997111375
2436,0.440687369525516,0.7072391812341721,0.00730814149132,0.2761642725034248,0.3394070854642911,0.023439002723562,0.0070533776099551,0.0197786656221725,0.3526683499410118,0.3065210877502278,0.0487549317158487,1.0,0.4827784193909291,0.3608783192848073,0.1098317937321032,0.9677459276971188,0.0,0.5089414699549968,0.0066306280418814,0.0858965422512135,0.8539785820566999,0.0125062767852494,0.0131662881855563,0.0583700646296709,0.0072535438822354,0.0104719470304945,0.0347834826862518,0.4882011371581943,0.0,CCOC1CC(C)CCO1,2,1.485,4720.711097125676
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2438,0.5736094848526057,0.7627209330315234,0.0342960074427443,0.3190876057770759,0.4752620621885876,0.0489925678438977,0.011795341149942,0.0223925607543759,0.3472723254795479,0.4300551709032031,0.0197823962175663,1.0,0.6009117757497006,0.3566038973775363,0.2350148325263907,0.94689256016193,0.0059250464290919,0.5516656829717226,0.0311165388552647,0.0524282837148027,0.855828238629102,0.0191573503850823,0.0298179641461186,0.2191548544206071,0.1383066452503839,0.0115157840980762,0.0348452545153985,0.4879096824983551,0.0601273311948837,CCC(=O)Nc1c(C(=O)O)ccc(O)c1-c1ccccc1,2,2.154270254,1999.9999988602003
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2441,0.4422964250808772,0.4948897997276044,0.0104119242265286,0.4773735315368987,0.1572283478293697,0.0235816948864559,0.0003602060029755,0.01379243464044,0.3417001880200047,0.47596533116433,9.134120781371808e-05,1.0,0.5845240895729156,0.3669984859581148,0.1437221208032383,0.996168905269199,0.0,0.4064633498698199,0.0094466694204486,0.0,0.855270005052686,0.0,0.0114154348039426,,,0.0,0.0348404567426599,0.4879506730348406,0.0,COC=O,2,1.694308789,1214.0000005251259
2442,0.4414170094825762,0.7069577347932752,0.0067578534808685,0.2899491570118338,0.2911396765264202,0.0118621935246749,0.0660644288307216,0.0113060737313311,0.3473376525079235,0.3358489567842203,0.0285147803335563,1.0,0.6427417031325725,0.361667288580698,0.2069256240574649,0.9713783239249548,0.0,0.5483199613289358,0.0061313553995079,0.0538131216151038,0.8556363095974007,0.0,0.0168631780166767,0.0233287394257254,,0.0,0.2040105681637483,0.4880212300022061,0.0,O=C(Cl)CCCCCl,2,2.093488926,1249.9999987159047
2443,0.575914630624996,0.7218866796334531,0.0260179338466715,0.3556981634607878,0.3207102610655415,0.0,0.0081870119798985,0.0101390340728975,0.3488613821119137,0.4556671324788616,0.0103079165089854,1.0,0.7140012011608955,0.3596241505300322,0.2157759345979841,0.9618077629439976,0.0056475573249734,0.5385337370739736,0.0236058978825811,0.0514484341479737,0.8558573267167041,0.0179449798006093,0.0246598668630297,0.0268512759476997,0.0217606316467063,0.0039269801364354,0.0348155000021585,0.4879707606532127,0.2729082055064863,Cc1cc(=O)[nH]c(=O)[nH]1,3,0.29120703,64499.99993894699
2444,0.5741415431654706,0.752353746769571,0.0197034778994041,0.1188471090665281,0.4855585344765367,0.0362157852837298,0.1356457807109743,0.0255705431344212,0.3472876731154608,0.4042622263265146,0.0334877223340213,1.0,0.6235129697423051,0.3571819110560275,0.2360316498460395,0.8492506742083797,0.0117990747112911,0.375221223265755,0.0269643145776835,0.0736649549742496,0.8556705209419619,0.0383164552507896,0.0317830218768378,0.2100863309314172,0.126369300078722,0.0179228679649193,0.1745017004236101,0.487937573408806,0.0621143024592578,COc1ccc2c(c1)Sc1ccc(C(C)C(=O)O)cc1N2C,2,2.631,737.655232049729
2445,0.995809388409126,0.7586206629721716,0.0135275836813871,0.2862882370015535,0.5613367881362353,0.0568832090775918,0.0115677717535126,0.0579946156010728,0.3524435035673193,0.4190812037893002,0.0186639580950147,1.0,0.6067873461092103,0.3570285459129073,0.2042685059330105,0.9489893698623744,0.0,0.3766754738926063,0.0122734864675562,0.1674973461058896,0.9953483714919352,0.0463353529078355,0.045717405956407,0.3821798894478745,0.1042430600369748,0.0275092155383295,0.0608378342733545,0.4132078749576602,0.0831449574074023,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,1,3.183612005,307.0000002545744
2446,0.5742759123731898,0.752182475260288,0.002565371444407,0.1188465974465001,0.5017607485468327,0.0,0.1356458260993907,0.0314798062343212,0.3545115028636266,0.3375909000827816,0.0613519423984881,1.0,0.5686481594509397,0.3574195430030991,0.2165163606365245,0.8492504043027663,0.0,0.4943488433147996,0.0114150248738348,0.1198692081383104,0.7138282490023674,0.0496799714268854,0.027573416657672,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.204001789811908,0.5355252303231822,0.1153274056219559,CN1CCCCC1CCN1c2ccccc2Sc2ccc(Cl)cc21,2,2.475838193,1199.9999987551796
2447,0.4394234983870271,0.7043384484649611,0.008008867950672,0.2886119298677907,0.2677615743295912,0.0126340903972739,0.0115544136959173,0.0113950958760366,0.325348090505247,0.3122389080284143,0.038263808228407,1.0,0.4758212299714663,0.3565298922325379,0.1341610678718667,0.9465257535501476,0.0060587090966886,0.5542478938079445,0.0072663924857671,0.0,0.7113059761146348,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0347353259749434,0.4883123061936094,0.0,C#CC(O)CCC,1,2.891497634,126.0000000686093
2448,0.5751300461473268,0.711622385820905,0.0154041053860923,0.3580567202318645,0.2987411711330998,0.0,0.0097363076182689,0.0051008047451051,0.3544878623437216,0.320256927085237,0.0103079165089854,1.0,0.5477532620785761,0.3582731797065558,0.1837366804905151,0.9552795717879228,0.0,0.5507073614626992,0.013976042096945,0.0271096853185327,0.7151894598576833,0.0146520146520146,0.0123443620123715,0.054767175521626,0.0048356959214902,0.0046831970833925,0.0176034926816119,0.5353845645025199,0.2904496164930882,Cc1ccc(N)nc1,1,2.732972433,200.00000020052607
2449,0.4422958339194089,0.7281542412495979,0.0140659949721886,0.3221301252229832,0.3502531781879477,0.0353011962482369,0.0091172023600154,0.019454453114988,0.3417573389687372,0.4127723424980575,0.0103079165089854,1.0,0.5466992388745544,0.3588629335142148,0.1615140608122797,0.9578428762501676,0.0059250464290919,0.3777201838366166,0.0127619834413893,0.0243809785274503,0.8565394817318409,0.0,0.0186460700014263,0.0215423486219559,0.0145070877644708,0.0,0.0348413341781731,0.4879393259077749,0.0,C=COCCOC(=O)C(=C)C,3,1.419841754,5940.000003190038
2450,0.4413917233143443,0.5237778890552275,0.0067578534808685,0.3101322272860289,0.2904098105702824,0.0118621935246749,0.0087455063671205,0.0064171610508044,0.3417751227346504,0.3385353896048214,0.038731355634728,1.0,0.463089744505385,0.3592435395960943,0.1282523216128264,0.9597394341401434,0.0,0.539578534673032,0.0061313553995079,0.0,0.8546100062573943,0.0,0.0056613356235497,,,0.0,0.0348049452871874,0.4880212783007334,0.0,CCCC/C=C/C=O,2,1.935941111,1300.0000000092293
2451,0.587811930583791,0.9400699777501922,0.041493299550664,0.0303413953956228,0.5320559407586831,0.0562704109817062,0.135963879918107,0.0322711908155293,0.3466917374754585,0.4126101314672766,0.0294397524574623,1.0,0.7285243405913421,0.3572604520110622,0.2412178809137752,0.845144307046172,0.0216140946073886,0.4147880216215968,0.0406565974030638,0.0995684214627622,0.8559944999870683,0.0268451656611079,0.0638872836479052,0.2516037415375814,0.0933185011668488,0.0112819549522427,0.2040017922465379,0.4879207669363108,0.1349834264479523,CCS(=O)(=O)CCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21,2,2.164258649,3000.0000019056524
2452,0.4420849153667854,0.9361521948457552,0.0177200657178487,0.0633672008352148,0.5098818516046955,0.0428315567234548,0.1356943740719477,0.0171664943872941,0.3490738665305029,0.4244596939417616,0.0776459182479123,1.0,0.5478601510434812,0.3571299256470577,0.1828504613828845,0.8497742396421618,0.0112770790637369,0.3831391063433379,0.0229773172177223,0.0,0.8548282778304609,0.0213495499074952,0.0330889742471971,0.160531163603038,0.0301494776104381,0.012091962873991,0.1745277477535457,0.488083363984061,0.0,CCC(COc1ccc(C(C)(C)C)cc1)OS(=O)Oc1ccccc1C,3,1.372,15987.690897793782
2453,0.5771243759714004,0.9423431901262292,0.0312714028385359,0.031603613937474,0.4757183040403541,0.0208265225705754,0.1358611734025188,0.0362267262875083,0.3253537018895854,0.4488817338796155,0.0103079165089854,1.0,0.7651799004503209,0.3569981361919033,0.2607051621744021,0.8478138554127058,0.0101336330488207,0.525111339665203,0.0313823386792622,0.0860024547050709,0.8550294208816968,0.0505611219378188,0.0511729374645419,0.1294000009984133,0.0586042165137669,0.024321619718707,0.2040017890835671,0.4879904687515021,0.237253264167433,Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1,3,1.636545397,7500.000004864923
2454,0.5778439416141945,0.9360389318479682,0.0565094320948553,0.0227799405150863,0.5210972498474135,0.0,0.1358731597183137,0.0498944367467745,0.3250770433031313,0.3890444998207701,0.0569382194592989,1.0,0.6030173247586706,0.3622883736001452,0.1944628896284287,0.8653674961472505,0.0144172644280975,0.5022051745257488,0.0512706309153929,0.0635431645845105,0.7241350495869685,0.0,0.0500208511148357,,,0.0,0.1650666022506287,0.5348319087284399,0.2298515603932348,N#CCC[P+](CCC#N)(CCC#N)CC[P+](CCC#N)(CCC#N)CCC#N,3,1.617455378,9999.999989518088
2455,0.5742296897736205,0.9377176368920532,0.0129456244185355,0.2517524872432189,0.4576401835974998,0.0243535917590549,0.0110572209483499,0.0382298896824319,0.3524377960261999,0.338224985082961,0.0462540967518062,1.0,0.5147229370751136,0.3571846634947825,0.1467689129368131,0.949700160587828,0.0055595223406923,0.3751165369356242,0.0117454787090749,0.0545211208581261,0.8535876791975637,0.023337030188035,0.0189065831335825,0.1399153026723688,0.017271424783737,0.0217539019827372,0.0347607289265302,0.4881987331906204,0.06590512317011,COc1cccc([C@@]2(O)CCCC[C@H]2CN(C)C)c1,1,3.062649595,228.00000013379398
2456,0.3458442414892828,0.7606558137696615,0.0,0.2869591559518181,0.4476474713270068,0.0,0.0663165734942141,6.257541731269304e-05,0.3528555886315466,0.3424808035867402,9.134120781371808e-05,1.0,0.5531765686800466,0.3566977373668902,0.3635445731346198,0.9471709971040306,0.0,0.5998286433632238,0.0,0.0926653287045344,0.6062812096293014,0.0231113592555256,0.0231567154341596,0.2174708816674092,0.0947899944149648,0.012091962873991,0.2040304984445511,0.7848775633137459,0.0,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl,2,2.557985417,880.0000001607265
2457,0.4421533063721345,0.937858676113238,0.0140659949721886,0.0244087953330892,0.3957895078976673,0.0336788742236962,0.1391446479935381,0.0308665926482277,0.3516074174411102,0.4581337683041272,0.0307410671113289,0.8693575973482496,0.6494652553544398,0.3637467136979429,0.150686706737187,0.8419580269023209,0.0067472271147498,0.5414447124914346,0.0344605879923133,0.0503346741482759,0.8545974633801379,0.0,0.0391600468790172,,,0.0,0.1745783209585566,0.4881261559039535,0.0,CCOP(=O)(OCC)SCCSCC,0,5.236108802,1.49999999857452
2458,0.4437609917728164,0.937866592331767,0.0296799224054316,0.0307402211948215,0.4825347960882159,0.0557996044339642,0.1357305422647596,0.0134201716986649,0.3489884553319901,0.5704755295637693,0.0307410671113289,0.8308370717407688,0.6830574342846499,0.3565310735379202,0.2325739250399988,0.8698211939519455,0.0133485723954359,0.4081703922985266,0.0304520392952712,0.0501023048547095,0.8581001717995256,0.0295157405124193,0.051528877470833,0.1102621239742189,0.1035216651109652,0.0080127677993056,0.2040017888789495,0.4877339424876127,0.0,CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,4.539957599999998,9.999999990707447
2459,0.5877850108861333,0.7122618679612265,0.0199370533858548,0.2944857040971186,0.4219227996156925,0.0235816948864559,0.0660272935131325,0.0188204596863105,0.3491036619349647,0.4149732996138616,0.0294397524574623,1.0,0.6652635709459677,0.3574603565755569,0.1943916503869991,0.9509041769646316,0.0,0.3913129330706612,0.018088755589878,0.048404386646586,0.8556624250769579,0.0125062767852494,0.0313385370005646,0.0926154169020512,0.0191754998287492,0.0060459814369954,0.2040017846639824,0.4880086207365596,0.1523016407293642,CC(C)NNC(=O)COc1ccc(Cl)cc1,2,2.644717823,550.0000003552962
2460,0.6024093563644362,0.761252581862587,0.0248817276668184,0.1184592142096953,0.5001340769362962,0.0118621935246749,0.1356452298528156,0.0473225848650626,0.3491076421779353,0.3843758432594721,0.0372313986579358,1.0,0.6390642110873281,0.3569881312887834,0.2085799710735418,0.8493959493035849,0.0,0.4775572418235803,0.0316625060613135,0.0781378053588687,0.8556534078342912,0.0625181950153441,0.047008799117743,0.1883203905014039,0.066241818685384,0.051356711849163,0.1745017002522605,0.4880204958451948,0.2697510429082264,Cc1ccc(-c2nc3n(c2CN=NC(=O)CN(C)C)CCS3)cc1,2,2.632781121,799.9999994260571
2461,0.5742744273728626,0.7361659620778118,0.002565371444407,0.1140290194654058,0.4683126903773478,0.0,0.1358735990746886,0.0314798062343212,0.3548431589593924,0.3098992243094977,0.0376129175121765,1.0,0.527769285588196,0.3574510315743858,0.1894138896133102,0.8450337598285561,0.0,0.4795202023378679,0.0124710403907975,0.0726488536115647,0.7130852946141332,0.021916218546247,0.0212585587062962,0.1751466523428621,0.016606469981961,0.0391688335814938,0.1745125510364805,0.5355253361348904,0.1371908632862897,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,2,2.431733864,1060.000001136473
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2474,0.5746762708052453,0.938909025353972,0.0184207921772006,0.2516701773900143,0.5065262535538559,0.0473072791171139,0.0110524223440617,0.0494419711590235,0.349121822608537,0.434318828796304,0.0835927965248539,1.0,0.5160300177232111,0.3571997927113406,0.1508143190144583,0.9498012671849496,0.0114845687697843,0.4210982476528713,0.0167130619062157,0.0820684711735597,0.8565254847289296,0.0351202416560282,0.0258728745974999,0.2026454532655852,0.0299713482818298,0.0893322813834724,0.0348412940094951,0.4879404160096983,0.0552204724933592,C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.647597356,779.9999995235012
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2533,0.588236390091111,0.9409877660173632,0.0295967853678813,0.0309080699893691,0.5214851951951104,0.0445509096199252,0.1359831442962158,0.0268388231806503,0.3456600256050273,0.4038450858951232,0.045955066489251,1.0,0.640787315480284,0.3574484757588592,0.2208888541526619,0.8447491578621656,0.0156383440201873,0.5183586912448588,0.0298629694150607,0.0273674705566632,0.8559563661178724,0.0582257558772219,0.0454148138017276,0.2578282748473722,0.0766282215307627,0.0288835038977482,0.1745503924356971,0.4879222278415852,0.1055019054313286,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O,2,2.587119158,1000.0000008799236
2534,0.440043780343325,0.7120847565690451,0.00365407074566,0.3542061596858706,0.3204701572930655,0.011719501361781,0.0109547232275087,0.0072497633910528,0.3526843357688706,0.3299157905238338,0.0103079165089854,1.0,0.4817984274499101,0.3572192246292763,0.1798932246084694,0.9498800345664992,0.0,0.37508835941335,0.0033153140209407,0.0,0.8535868713125692,0.0125062767852494,0.0062537698244587,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347571564167487,0.4882213173193909,0.0,COc1ccc(C)cc1,2,1.803652681,1919.9999979240947
2535,0.4403236996545059,0.9363789940998888,0.0109622122369801,0.227298983001012,0.541769304844692,0.035158504085343,0.2091795031662924,0.0249786878937251,0.3524351893528997,0.3697383924784674,0.0462540967518062,1.0,0.5272779747732952,0.3568895840950172,0.2222407271253776,0.9482547197853712,0.0055595223406923,0.3753529199484756,0.0099459420628221,0.1259742813933714,0.8541216766011972,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0219656453513169,0.5908965444185124,0.4881773935916511,0.0,COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCBr)cc1,2,2.9707214910000004,500.0000002578482
2536,0.3468753868565175,0.9347464148574588,0.0,0.2333385473136058,0.2082782778593159,0.0,0.1355735496210421,0.003221154384254,0.3523515223384208,0.32673129942413,0.0047019124226046,1.0,0.6984989806290254,0.3673879745439189,0.5248341468899649,0.8507795756278841,0.0031014011011246,0.7461611924067875,0.0139365313122968,0.0,0.5704444594796053,0.0,0.0215971087114788,,,0.0,0.2040281860210401,0.8009730297398936,0.0,SC(Cl)(Cl)Cl,1,3.263274892,82.6000000434816
2537,0.4408260022506673,0.7525482832052733,0.0109622122369801,0.3245276570039747,0.4043886104669134,0.035158504085343,0.0110193841924232,0.0141166471476244,0.3417800955175379,0.4573325291379099,0.0095658209163945,1.0,0.5453047317020261,0.3571902561525428,0.2084874257419696,0.9496735024393512,0.0,0.3804678133015768,0.0099459420628221,0.0,0.8542746393911993,0.0307327410983342,0.0198825462683551,0.1153495158184103,0.0512502846513989,0.0114432443112617,0.0347904377258015,0.4881398060859523,0.0,C=CCc1cc(OC)c2c(c1)OCO2,2,1.6543754169999998,4260.000004230122
2538,0.5880088084877448,0.936587519432694,0.0208119717334072,0.2588962007583927,0.4160351913298561,0.0244962839219488,0.01068671094875,0.0244909616704864,0.34913738339785,0.3687616435575195,0.0103079165089854,1.0,0.6117310944836437,0.3574514837394129,0.190038111946487,0.9510930865048984,0.0053748415262029,0.5362934916660741,0.0188825631723568,0.0,0.8556468822457539,0.0454789196667914,0.0256573380875916,0.0677599972064304,0.0048356959214902,0.0294827209221972,0.0348064059551457,0.4880122438574571,0.1769292354713313,CC1(CO)CN(c2ccccc2)NC1=O,2,2.200440076,1300.0000013063957
2539,0.1780156201840257,0.7024466308562987,0.0,0.2233816297962381,0.1611874666934929,0.0,0.2091793984887048,0.0049422934716967,0.3513009997544082,0.1992710021958249,0.0276474062072049,1.0,0.4834678753255075,0.362279241006856,0.141898437105398,0.9732913966041624,0.0,0.7353039036318226,0.0,0.021117713963766,0.4285950209618552,0.0,0.0053893374173512,,,0.0,0.5908965410879616,0.7938231015954913,0.0,CC(C)Br,2,1.54581235,3500.000003543335
2540,0.4422706338513626,0.7532369489787254,0.0238959599358657,0.056815403743129,0.4768179041731971,0.0357602699956348,0.1356890361264955,0.0216767493739518,0.3473224710695579,0.4851075084005454,0.0275291355380874,1.0,0.574076576929144,0.3566277144620906,0.2436413014331894,0.8487867093092344,0.0170180385689366,0.2625181741337828,0.0216806451033566,0.024338748829441,0.994884322367378,0.0544480382983655,0.023954440630676,0.2667148380247788,0.1032161097310001,0.0334963092247097,0.1745082546368103,0.4879419455059472,0.0,CC(c1ccc2c(c1)Cc1ccccc1-2)[S+]([O-])CC(=O)O,2,2.3015783080000003,1500.0000002820261
2541,0.576735136336872,0.7200243693264321,0.0311724301747857,0.1184575811631602,0.4358859879611073,0.0117035302354748,0.1356452819081846,0.0101390340728975,0.354487272760732,0.4363326673369995,0.0262129916839381,1.0,0.6961635016564469,0.3583611178927914,0.2386595268918439,0.8493584747263233,0.0,0.2508408169145042,0.0373700184982309,0.1025838505275115,0.9951922368385894,0.0286992689540778,0.0387789925734448,0.0920236173766621,0.0299713482818298,0.0091875655461438,0.1745016969516512,0.4876996034413453,0.2894126550053597,Cc1nc(N)cc(SCc2ccc[n+]([O-])c2)n1,2,2.053,2197.8394219270463
2542,0.5747325233718434,0.7301781917051485,0.0154041053860923,0.2694824283634962,0.3570065948761812,0.0,0.1358647036604265,0.0101436068930475,0.3473549946929085,0.326340223336157,0.0197823962175663,1.0,0.6127182829892746,0.3581435964914334,0.2163659058353081,0.8452631455598812,0.0,0.5286320016857879,0.0255024155456977,0.0763579859839812,0.7151713936601578,0.0094099417609976,0.0180099076723074,0.0832281087273516,0.0239506741958061,0.0046831970833925,0.1745121549629416,0.5354174760209676,0.2111467156390084,CCc1cc(C(N)=S)ccn1,2,2.10018511,1320.0000014096806
2543,0.4423457885082988,0.7615625741910645,0.0251786456580692,0.3127353514162408,0.4575256994131138,0.0480779788084048,0.012523827437099,0.0242923527589155,0.3472611748574999,0.3974324593685913,0.0190403006249754,1.0,0.5497912914287132,0.3558546521740327,0.2333760976700893,0.9432074330154896,0.0059250464290919,0.3757691800814642,0.0228444173057236,0.075991706257546,0.8558504175064414,0.0216396650564988,0.0234851542053798,0.2232946686889488,0.0885017711728458,0.0105804675147421,0.0348458419403542,0.4879091895383209,0.0,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,2,2.156806502,1800.0000002547326
2544,0.5748650730460019,0.9355320585758136,0.0208238484530572,0.117999470902589,0.5779189370704653,0.0693463774396799,0.1356453066254771,0.1011448695643474,0.3488706379834712,0.4842244704301895,0.1721161671474512,1.0,0.5049759927409523,0.3610596558495601,0.1084968610509528,0.8493943201654856,0.0,0.4151938315892993,0.027980819309998,0.0503346741482759,0.8568349578986949,0.0,0.0460949919227007,0.0826164991557013,0.001450708776447,0.0,0.1745017056841243,0.4878635272528016,0.0706430239263419,CCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCC,2,2.333938152,2665.000002689565
2545,0.5732460828890245,0.7264635353360658,0.0398345177062095,0.2848640980056459,0.3336652877546098,0.0489925678438977,0.0062472862351843,0.028562969061988,0.3468368019490683,0.4145260474722481,0.0279555612722805,1.0,0.6680322214198202,0.3615765214102272,0.160982983194155,0.9710377584868752,0.0178471370204482,0.5802936941775235,0.0361415922846213,0.0280895348853616,0.8558311372865415,0.0,0.0281292615747151,0.0456037057445697,0.0190096627068851,0.0,0.0348563087341618,0.4878636936984047,0.1078619657162339,N[C@@H](CCC(=O)O)C(=O)O,3,0.969044148,15800.000000616496
2546,0.4426657435142767,0.7718916590592252,0.0368415843544013,0.3062665285960423,0.4904100071886808,0.0724315705674597,0.0116580395586615,0.0296425505259228,0.3472216785094173,0.4390337388377747,0.0586969588307506,1.0,0.5609091282992695,0.3566723856101797,0.1992297653745128,0.94715338189446,0.0118500928581839,0.3759078068540799,0.0334261238124315,0.0767670325442437,0.8566092479300828,0.0432942509535289,0.0360908475309492,0.1690426624938544,0.1795681494883697,0.0144611906859514,0.0348636107526298,0.4878636118303849,0.0,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,1,2.9590698630000003,352.00000039803996
2547,0.5737019539903347,0.9356561432086594,0.0224826302975118,0.2632002341861722,0.460253824078436,0.047020697610018,0.010711892752491,0.0191966309181015,0.3490394989619479,0.4649007582432565,0.0560031246466569,1.0,0.5988932378892244,0.3574375166127319,0.1955275716326691,0.9508634331091662,0.0117922654643389,0.4196911542709548,0.0203983405470447,0.0870109227085382,0.8566869483305521,0.0606101997061406,0.0325309204963679,0.1159360369851687,0.0456588129002588,0.0357721301499092,0.0348454804563471,0.4879216425313992,0.0609283002603224,CNC(=O)Oc1cccc2c1OC1(CCCCC1)O2,1,3.146281464,187.9999998660335
2548,0.5742297167178114,0.7398943754539984,0.0049367564678635,0.3063805268926496,0.4813988482878667,0.011719501361781,0.0116046780054362,0.032559387698256,0.3530530738005219,0.3393445594324993,0.0190403006249754,1.0,0.4852852427849269,0.3568527554180149,0.1796110253599996,0.9481030057220072,0.0,0.3804822793015271,0.0044790862233077,0.024338748829441,0.8536011744192694,0.0167050473711174,0.0133820750164024,0.1819032783035112,0.0190096627068851,0.0130272794573251,0.0347526465215091,0.488240271064227,0.0564796344519946,CN(C)CCCCOc1ccccc1C=Cc1ccccc1,2,1.92638067,3499.999999313932
2549,0.5816003478292695,0.756672595043688,0.0321740335319384,0.2967260592764164,0.533298908807189,0.024042987249096,0.0660275950085557,0.0387259528759086,0.34724934519664,0.4317282265331595,0.0301818480500531,1.0,0.6621534887158571,0.3570008098150169,0.236305655210731,0.9487612470809887,0.0048868076169572,0.485324293637637,0.0291912860760402,0.131635884090439,0.9952018251174491,0.0380587484243416,0.0513195757658897,0.2918294036472748,0.1190170486452321,0.020039729182073,0.2040017897689542,0.4852870747976581,0.1822637884263946,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,2,2.417163603,1580.0000018105327
2550,0.1183778121849514,0.5125197009407851,0.0,0.1180131423687047,0.211111965644261,0.0,0.1356449858033476,0.0116935227170212,0.6564850535929166,0.2026099750496346,0.0190403006249754,1.0,0.4827784193909291,0.362077758523289,0.1452465702406175,0.8494006256805525,0.0,0.6858648175449176,0.0090874804691007,0.0,0.3079042999603121,0.0,0.0064375997120754,,,0.0,0.1745016898892621,0.7935479172665105,0.0,C1CCSC1,2,1.67817374,1849.9999997295606
2551,0.5769658182944071,0.7078262719327412,0.0198301629090045,0.3347552894425971,0.3138858754230305,0.0235816948864559,0.0082088424575021,0.0127756549743119,0.3252538376311908,0.4212445311233064,0.0095658209163945,1.0,0.653662099173727,0.3596989833039669,0.2081525691523136,0.962018281617549,0.0059250464290919,0.4160687700672539,0.0179917745730141,0.0,0.8565177906226754,0.0,0.0178589862824077,0.0277427029091172,,0.0,0.0348392597649797,0.4879543356072009,0.1182004932719166,C=CCOC(=O)CC#N,1,2.89323105,159.99999983270814
2552,0.5891110495680782,0.7303794980424347,0.0426413824501672,0.3128701742009819,0.4803312974410011,0.0357433840438766,0.0089380207720227,0.072556637134446,0.3473358271934424,0.5108889256217309,0.0095658209163945,1.0,0.6770371698664689,0.3591258934789902,0.1833343674197914,0.9592988875486378,0.0048868076169572,0.4417715737087354,0.0386882419496776,0.1712481321618102,0.9952015995333112,0.0338795384133199,0.0582570615784154,0.0820590753352175,0.011975337097903,0.0188603134383639,0.0349615690411814,0.4852845173609573,0.2934947374426757,CN1CCN(CCC(O)=NN=Cc2ccc([N+](=O)[O-])o2)CC1,1,3.013295171,299.9999999192755
2553,0.5752329214435983,0.7733082207014147,0.0631603950988736,0.2839829971670524,0.6425771880881173,0.1180511665951736,0.0660281126934674,0.0922130982699946,0.348866949718894,0.4601938390093834,0.0870287263015384,1.0,0.6202580308423696,0.3566199795530796,0.2112392229777785,0.9469823913537412,0.0361934607968927,0.3751014628665059,0.0573050052980369,0.2044762465073955,0.8575842863351476,0.0710186641172733,0.0888604653562099,0.5287409125506651,0.2209095728166746,0.0387153170064431,0.204001800170284,0.4878617532836006,0.0734215895814306,CCCN(CCC)C(=O)C(CCC(=O)OCCOC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1ccccc1,2,3.111868825,600.0000002336786
2554,0.44017232651408,0.9679580432333648,0.0086145806528236,0.2259279794894773,0.4674063859934841,0.023439002723562,0.0663735190629014,0.0389791872013388,0.3540616643217754,0.3813675393929424,0.0568978393028647,1.0,0.7017890823577004,0.3588124134665293,0.3970463211365979,0.9569926062042108,0.0139772912511046,0.5025479089367648,0.0078159515813293,0.0517788028056728,0.8536888725789296,0.3316713764665341,0.0488105393179709,,0.1878466093345481,0.2290219098180721,0.2040473383458367,0.4881890552110904,0.0,ClC1=C(Cl)C2(Cl)C3C4OC(C5OC54)C3C1(Cl)C2(Cl)Cl,1,3.430780008,142.00000008729236
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2584,0.5911432800965544,0.725464302387917,0.0129337476988855,0.284076652951015,0.3209322736647308,0.0,0.0065474315634695,0.0178496130084136,0.3418414813856972,0.2460672993499596,0.0476466162820331,1.0,0.5884086857234758,0.3613279759057449,0.1267500255122289,0.9701369353892488,0.0,0.5621965848514574,0.0117347030405344,0.0550633054280542,0.8586000303387243,0.0125062767852494,0.0190851211300963,0.0277427029091172,,0.0140495912501776,0.0349000358505678,0.4858770213386308,0.2792265906696416,CC1CCCCN1N=O,2,2.329652076,599.9999996253142
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2589,0.5741565693944566,0.7400113768937914,0.0184524634296007,0.2889980814335012,0.4532926972784347,0.0354438884111308,0.0110242189346685,0.0242712518917054,0.3489053905537875,0.4709826061640802,0.0496900265284907,1.0,0.5580277244397915,0.3571897762514795,0.1687103093499485,0.9497358737276008,0.006048062309157,0.4620185884131189,0.0167417970223235,0.0567212543406513,0.8566911591977646,0.0094099417609976,0.0251646174537926,0.0996914692751199,0.0654057872166478,0.0060459814369954,0.0348441342077575,0.4879131567886963,0.0682993233765135,CC(C)C(=O)N(C)C(=O)Oc1cccc(C(C)C)c1,2,2.6204825240000003,631.0000006144446
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2592,0.4422521898035687,0.7260765663362297,0.0147667214315406,0.2900083110944742,0.2406707098182033,0.0244962839219488,0.006595212090212,0.0112589689847476,0.3472496820034602,0.3955881367381069,0.0205244918101572,1.0,0.5372881108321136,0.3612486429715207,0.1227423945211071,0.9693822268640852,0.0059250464290919,0.5803528262381179,0.013397747885275,0.0,0.8556550366162002,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0348385231255878,0.4879530987785898,0.0,CC(C)C(=O)O,1,2.5201238480000003,266.00000009223953
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2594,0.573258165292186,0.7460961481490136,0.0311249232961855,0.3352547077115491,0.4652398495965766,0.0471633897729119,0.011175557385425,0.0122564220680477,0.34726619931981,0.4686315566408103,0.0103079165089854,1.0,0.6111633990751194,0.3572180922528138,0.2477644149247054,0.9498664136317582,0.011973108738249,0.4481873028518012,0.0282394353549684,0.0,0.8569467424826467,0.021916218546247,0.0305716990187367,0.1814034571891847,0.0729140408028952,0.012091962873991,0.0348579521663461,0.4878630737210687,0.0531978418576837,Cc1cccc(OC(=O)c2ccccc2OC(N)=O)c1,2,2.035464961,2499.999997930194
2595,0.4408422807272627,0.9356457500626164,0.0146162829826401,0.0283912655577829,0.5272766125956156,0.043801623510549,0.640960863671092,0.0359242114557167,0.3524253808248065,0.664263114031005,0.1576197812858347,1.0,0.4765958531944977,0.3608894108514253,0.1092405726889947,0.4911273703570912,0.0089808708801662,0.5067291654501038,0.0132612560837628,0.1156140147317037,0.8543561370036993,0.0,0.0351602734828144,0.1566151632824192,0.0145070877644708,0.0,0.139926103569364,0.488279791984319,0.0,CCC(CC)CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC,3,1.391,17589.322801619594
2596,0.5815943444137093,0.7296377387019611,0.0384647360399057,0.3305970473792892,0.4641283090399202,0.024042987249096,0.0107276837934,0.0161744696694967,0.3472972173882372,0.4244681735942895,0.0097486974477096,1.0,0.6834042079116269,0.3574277270555233,0.2465171094928168,0.9510182016711016,0.0048868076169572,0.5244026376507658,0.0348987985129577,0.1608097881156567,0.9952013857011864,0.0157544502136308,0.0439828913431955,0.137226675475564,0.0222338363809502,0.011453671630525,0.0349598390617886,0.4852871382371593,0.2517242829402658,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0,4.65683897,6.000000004640539
2597,0.442277497947297,0.739976513095088,0.0184207921772006,0.2968444810186542,0.4559698701849666,0.0362157852837298,0.0660274055272754,0.0112589689847476,0.3473402180938431,0.4024365499042254,0.0193148488112453,1.0,0.5910517285854273,0.3572356768682006,0.2565679753849512,0.9498235111582966,0.0059250464290919,0.3871501894953854,0.0167130619062157,0.0,0.8556687453543143,0.0207855129896807,0.0240090436638532,0.1849220346312996,0.0444136909186394,0.0122172715355769,0.2040017858216106,0.4879385179514809,0.0,O=C(O)Cc1ccc(OCc2ccccc2)c(Cl)c1,2,1.991789871,2820.0000016074723
2598,0.4404413322493268,0.9365889635894632,0.0109622122369801,0.2647774452042267,0.5029582280896383,0.0345461270604214,0.3191788353529103,0.0198042960824832,0.3524212595796744,0.68447602995506,0.1464681111720209,1.0,0.4991511617985084,0.3271645481031821,0.1379222109281588,0.5152998365605174,0.0072669299105885,0.3655849064372263,0.0099459420628221,0.0534067404008014,0.8548134448684479,0.0132215227408378,0.0272351604219777,0.067202195367089,0.0638349728012655,0.0045344860777466,0.0347994418502515,0.4882797200941834,0.0,Cc1c(C(C)(C)C)cc(OB(OC(C)C)OC(C)C)cc1C(C)(C)C,3,1.825995017,5199.999997872682
2599,0.9956563981712498,0.7516133974440428,0.0092915536728755,0.2854721070977704,0.5027543278584882,0.0234964428933982,0.0116455265629984,0.0118406839112938,0.3544953520918748,0.3483116927629411,0.0184810815636996,1.0,0.5490816648734976,0.3568913932901478,0.243558663008024,0.948303151798374,0.0,0.4825448659535234,0.0084301646881341,0.0535126528546587,0.9951925563938668,0.0429473833097884,0.0194015838754291,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0608287814419873,0.4132595899926768,0.0599203461848174,Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1,2,2.504306357,999.9999994229534
2600,0.9969804264811216,0.936500725692488,0.0288604287495793,0.275274130367897,0.5166263871912175,0.0651741149767461,0.0111508603025941,0.0059617161593679,0.3253522167665341,0.4684155250529691,0.0183186704856483,1.0,0.7194902641136399,0.3572519525127853,0.3007244457232054,0.950107787917296,0.0290977655748138,0.5297232566396175,0.0261848745532587,0.0,0.9970785686414516,0.0176865462444915,0.0665349310216628,0.1562295914673647,0.0274485707073894,0.012091962873991,0.0609033561795861,0.4130334295721245,0.2289900760759737,N#CC(/N=N/c1ccc(C(F)(F)F)cc1)=N\Nc1ccc(C(F)(F)F)cc1,2,2.798,613.4318484797313
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2607,0.5740517482938279,0.7051629195252032,0.0080405392030721,0.3091108730094359,0.351335674097782,0.0118621935246749,0.0060586946424207,0.0247276830001629,0.3418342391120743,0.3866535957903298,0.0584224106444807,1.0,0.4931664828141565,0.3618796194413755,0.1013286967219621,0.9727830800030348,0.0,0.5022474315489578,0.0072951276018749,0.0572634389105794,0.854616102911242,0.0,0.0128254555464629,,,0.0,0.0348050392088762,0.4880209081725147,0.1213927694914129,CCCCN(C=O)CCCC,2,2.282266829,821.000000437296
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2611,0.5769664308060343,0.731265936672658,0.0130723094281359,0.3036445502045782,0.4739370770302649,0.011719501361781,0.0117860757832772,0.0067413735579888,0.3253621908333326,0.3458573483695094,0.0482058353433089,1.0,0.4966417567150474,0.3566256684671566,0.2009932902838092,0.9470216161408372,0.0,0.3797758976406782,0.0118604191735062,0.0,0.8535994623059581,0.0188198835219952,0.012521443988942,0.2076309985915137,0.0274887336643547,0.012091962873991,0.0347526436560693,0.4882402794498581,0.051658101960709,CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.446199976,10000.000010846135
2612,0.4399629065256347,0.7055371923564892,0.0049605099071636,0.2835052586256834,0.2164845022024385,0.011719501361781,0.0059545232367638,0.0129117818656008,0.3527281159210734,0.2941584620118144,0.0287893285198262,1.0,0.4827784193909291,0.3619150247924319,0.1098317937321033,0.9728664036133012,0.0,0.5075704870610864,0.0045006375603886,0.0,0.853380597660206,0.0,0.0061565312805199,0.0258174941318504,,0.0,0.0347536107860575,0.4882434980011965,0.0,CCC1CO1,2,1.843456888,1034.0000010181159
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2615,0.5751398322239887,0.7078275866692219,0.0373681189255527,0.3219148794894428,0.3938636684727272,0.0590255832975868,0.0036767986791945,0.0451667711481056,0.3411435619508512,0.5411150311079984,9.134120781371808e-05,1.0,0.7235056859022686,0.363980405110916,0.22551383948221,0.9830348937815322,0.0061097272435814,0.4378719870683347,0.0339038451177241,0.0,0.8574784415890122,0.0,0.0431114816564797,0.0249265165214197,,0.0,0.0348800908559619,0.4878389527883119,0.172006398518198,O=C=NCCOC(=O)OCCN=C=O,2,2.018,1920.2403639791407
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2622,0.5762112199645852,0.7515352682485208,0.0191096419169025,0.3339762990172155,0.5019670628532529,0.0118621935246749,0.0113423571721532,0.0375427441504016,0.3491302323708313,0.4082404249526621,9.134120781371808e-05,1.0,0.5861461540538778,0.357054908570673,0.2537617469640448,0.9491465584086002,0.0,0.4636133581493944,0.017338050681561,0.11088338810444,0.8556575823245302,0.0662444810975733,0.0340203579994157,0.2539492700337499,0.0955446324441163,0.0264588422753307,0.0348051691429529,0.4880206154145987,0.2200163556469875,CN(C)c1ccc(/C=C2\C(=O)N=C3c4ccccc4N=CN32)cc1,1,2.95,354.96624627678625
2623,0.4395613952223118,0.936940173466028,0.00365407074566,0.022715667095149,0.4522174445011631,0.0109504058776372,0.6410142088462907,0.0224218423415734,0.3252458547900081,0.3042726371254364,0.1328278414465614,1.0,0.4750162401208785,0.3565410729956125,0.1399617220294511,0.4901646096868227,0.0162697340393193,0.4560443218805449,0.0033153140209407,0.0531448210218914,0.8532592193897581,0.0,0.0218126745323649,0.0483658260921262,,0.0,0.1399290986592246,0.488309171653947,0.0,C#CCC(O[Si](CC)(CC)CC)[Si](CC)(CC)CC,2,2.035626846,2751.0000025167838
2624,0.4400302279566752,0.937859350084233,0.00730814149132,0.0145627634051751,0.443276077740563,0.0229117316498673,0.143732498330129,0.0189739154899213,0.3514691432070444,0.3626606864685749,0.0205244918101572,0.9173932860243224,0.753479882570903,0.3574575768626878,0.2506341652896934,0.8231205202006698,0.0054260711863822,0.3942766423665652,0.0307681255724573,0.0778331639055327,0.8536518447867615,0.0161929921688284,0.0446813780076458,0.0822742755281607,0.0239506741958061,0.0052359735152472,0.2040105895903001,0.4882050574456285,0.0,CCOP(=S)(CC)SCOc1ccc(Cl)cc1Cl,1,3.488919438,112.00000007820601
2625,0.5744247926742345,0.771656517873511,0.0337298838060927,0.307167781737039,0.5142025039232639,0.0579491975321996,0.0115106905467418,0.0591381335921468,0.3490119308692369,0.4576497016917278,0.0190403006249754,1.0,0.6248227061345983,0.3567461334033042,0.1790613050522216,0.9475067085493646,0.0,0.3742133628414021,0.0306028986548373,0.0594635723931046,0.8558014469201529,0.0389784438659407,0.0523213891309341,0.1468805146250167,0.1510889036489713,0.0280128141446022,0.0348278678490967,0.487967258528406,0.1456894104325025,CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC,2,2.540454972,1047.0000004429562
2626,0.5741332774623438,0.9363793984943202,0.0379817494408044,0.1159547049427671,0.5131451017264645,0.0599401723330797,0.1356454827651639,0.0572802464462035,0.3471997420696883,0.4287432821322224,0.0635058479857055,1.0,0.721573407114583,0.3572159726353748,0.2331541524459612,0.8493476742278886,0.028494342345041,0.3912177690562365,0.043548068461414,0.0427398707829091,0.8560465781400781,0.1464903903387319,0.0566762475910566,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.2040017909621728,0.4878991648666708,0.1025717652650599,Cc1cc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)ccc1Cl,2,1.998769204,4000.0000020039297
2627,0.442291544820385,0.7543739239873244,0.0307844573328846,0.3279556341826622,0.3575809971143406,0.0497644647164967,0.0109268479210397,0.0215831932869713,0.3473425426119896,0.4410998659223964,9.134120781371808e-05,1.0,0.603449119259999,0.357237542656428,0.2523359930526698,0.949882336372312,0.0173388116541938,0.5888756864906084,0.0279305328568093,0.0,0.8556590647673202,0.0154168328399009,0.0229789838819104,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0348419387101573,0.4879323087564211,0.0,O=C(O)c1cccc(O)c1O,2,1.932589313,1800.0000005254954
2628,0.5745645935316637,0.9367677424204898,0.0402224905481106,0.2508306104691711,0.5565455374409324,0.0706023924964739,0.0087417132707785,0.1168141258634024,0.3488705585147644,0.4620162687693484,0.0680797668843766,1.0,0.5688046178266993,0.3594338314131354,0.1207014784371195,0.960770990735217,0.0120961246183141,0.4310628531025514,0.0364935974569421,0.1123267443386336,0.8569007449985678,0.0198032433030902,0.0646767598750506,0.0925225483534878,0.0105601190229257,0.0111071771362334,0.0348652658890809,0.4878627633876817,0.1469452226637243,CN(C)CCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCN(C)C)CC(C)(C)C1,2,2.840210977,705.999999949355
2629,0.5736609047295056,0.937417959225246,0.037839228805004,0.024893054519425,0.3654144467874625,0.035508052294682,0.1391514249311579,0.0356193912658693,0.3494437168714409,0.4654856088336697,0.0095658209163945,0.8230171893114319,0.7420435989925044,0.3626658793158869,0.1388806136877413,0.8419143873385327,0.0067472271147498,0.5907971154400182,0.0469424040516513,0.0537990565294276,0.8536861325583237,0.0,0.0423715891087601,,,0.0,0.1745771272832375,0.4881290855087727,0.1918436535594327,NCCCNCCSP(=O)(O)O,2,2.4138941590000003,825.9999994816762
2630,0.5735973921933082,0.4998472771394976,0.004762564579663,0.3390530705992228,0.2013510263114029,0.0,0.0040122947918533,0.0132945681030514,0.3524658694710767,0.1841447432092884,0.0205244918101572,1.0,0.4370840302300963,0.3636284428450722,0.0652144391419954,0.9815565099914187,0.0,0.6566824590350724,0.0043210430847147,0.0,0.5697706779699806,0.0,0.0061586760121804,,,0.0,0.0174590284602683,0.5356920740015203,0.2318512803237978,CCNCC,3,1.146478515,5220.000001290334
2631,0.5815879483942952,0.746299667769119,0.0337021714602426,0.3188450809062362,0.4658856979876783,0.024042987249096,0.0110396956678319,0.0160491858514079,0.3468394211869375,0.4281971968234745,0.0197823962175663,1.0,0.6559251322886176,0.3571854090499975,0.2418893815526484,0.9498316424946864,0.0048868076169572,0.5244430096909536,0.030577755428243,0.1861570049485651,0.9952013804870756,0.0182573660289723,0.0371131370804034,0.1630908235589254,0.0491289163391381,0.0106436637087767,0.0349598301362508,0.4852871937136293,0.188785517837475,CC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.132381377,200.0000001954818
2632,0.5911430512985303,0.7051635590298959,0.0129337476988855,0.3003106446917392,0.3535215264887393,0.0,0.0067753096644566,0.0183580028414777,0.3418452575420298,0.2378453947629864,0.0569382194592989,1.0,0.5539551042093449,0.3612138197193133,0.1196432256528296,0.9694507653563484,0.0,0.562976823586438,0.0117347030405344,0.0572634389105794,0.8586000206925883,0.0,0.0192186030005109,,,0.0,0.0349000413497997,0.485877010268514,0.2303536848567962,O=NN1CCCCCCCC1,2,2.440945222,565.9999996438356
2633,0.573246920542956,0.711622385820905,0.0103010748431283,0.2289978993330294,0.2987411711330998,0.0,0.2091794833716851,6.257541731269304e-05,0.3544878623437216,0.3123170281520454,9.134120781371808e-05,1.0,0.6202473878658852,0.3574458080516873,0.2672533534407492,0.950686457997536,0.0,0.6217023326458408,0.0093460965140712,0.0444479947897397,0.5768455361021856,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965416495479,0.5357765826573191,0.1366223908525117,Nc1ccc(Br)cc1,1,2.576626724,455.999999846698
2634,0.9956563147608402,0.7629226138645079,0.008757101288624,0.2950870724325033,0.4681239439980449,0.0225818538579053,0.0660693547648417,0.0051008047451051,0.3544889257177794,0.3904066826702357,9.134120781371808e-05,1.0,0.6958979023373104,0.3566462433702264,0.3412030716723546,0.9470194445419232,0.0,0.4127242003572567,0.0079452596038145,0.0490824859923542,0.9951924887399488,0.04046043863693,0.0313781872767267,0.228371961712427,0.1024006321344988,0.0146362351598892,0.2040105784747251,0.4132596207784001,0.0641963054022582,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,3,1.613685405,7500.000007446889
2635,0.3445353203401355,0.2583546176404503,0.0,0.3042172716133073,0.0,0.0,0.0660233517423252,0.0065149727695624,0.317743662977508,0.1579017808941766,9.134120781371808e-05,1.0,0.5342357653820416,0.3674425849595168,0.15986883879673,0.998847349407888,0.0,0.7529133237445835,0.0,0.0279237202122673,0.1485160971396835,0.0,0.0049839481641874,,,0.0,0.2040017777198618,0.8018192929503101,0.0,CCl,2,1.4479156619999998,1800.0000002628267
2636,0.575208283862459,0.9423306164911376,0.0381796947683049,0.0312153193801605,0.492416301009338,0.0445509096199252,0.1359127993347276,0.0430119763338551,0.346773269396006,0.4267674160606466,0.0162303127096417,1.0,0.7214903942679681,0.357233868947501,0.2664588514520551,0.8463973842374118,0.0275497656649389,0.5317558026574225,0.0376501858802822,0.0822802870857886,0.8559449728053604,0.031132085472433,0.0513785052046429,0.1551914119755363,0.0962106536458378,0.0200572540449266,0.1745499603825562,0.4879221110932387,0.1677371154549015,CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,1,3.1858371560000003,215.99999990271468
2637,0.575524576857487,0.7404091425177964,0.0249727825174686,0.2816268693775667,0.4763601857062944,0.0360730931208359,0.0109777208354072,0.0373931130604022,0.352682622872869,0.3825948654627684,0.065385932700283,1.0,0.5842250428800472,0.3572245531883224,0.1745938400426758,0.9498719649643352,0.0,0.3782316607546934,0.0226576390510227,0.0,0.8538838887012943,0.0294249659922714,0.0323023764176341,0.2088226327127573,0.0640429454387237,0.029529103413912,0.0347707445592943,0.4881774120471683,0.1190619519379494,COc1ccc(CC2CN=C(O)N2)cc1OC1CCCC1,2,2.684790024,600.0000006296297
2638,0.4422811737367758,0.7260765663362297,0.0227755893822126,0.2934001609257931,0.2406707098182033,0.0371303743192227,0.00536469162033,0.0225914894434716,0.3472496820034602,0.4298596905080059,0.0193148488112453,1.0,0.5845240895729156,0.3623576988404778,0.1437221208032383,0.9745248890571516,0.0119837555257806,0.5868191569834693,0.0206641403710421,0.0,0.8556552963919538,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.0348404147589244,0.4879395822730165,0.0,CC(O)C(=O)O,3,0.954575308,10000.999993227762
2639,0.4425648627477794,0.7078193647098365,0.0295334428630812,0.377629431999363,0.2919750110318114,0.0489925678438977,0.0085786305674551,0.0224553625521826,0.3468175166469633,0.4360094360949921,9.134120781371808e-05,1.0,0.6176325084941635,0.3593508610481233,0.2390142074767838,0.9601214999242677,0.0118500928581839,0.5851362521948218,0.02679549577055,0.053162224019951,0.8558322623222401,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.0348562846042766,0.4878636888450749,0.0,O=C(O)/C=C/C(=O)O,3,1.096,9305.237617353467
2640,0.4402138601029723,0.7312619099810109,0.00730814149132,0.330630782235462,0.4475029813758137,0.023439002723562,0.0118380930250451,0.014436951364793,0.3524256176779251,0.3175623810175753,0.0195893969975152,1.0,0.4877382663668489,0.3565873036178895,0.1977847448210174,0.9468197153857332,0.0,0.4928928389015227,0.0066306280418814,0.0622072743309023,0.8533852169709538,0.0188198835219952,0.0124458878659518,0.2074936612188394,0.0274887336643547,0.012091962873991,0.0347667802154129,0.4881716844679,0.0,COCc1ccc(-c2ccc(COC)cc2)cc1,2,2.248934976,1366.0000015528337
2641,0.5749417894026745,0.7458521423423177,0.0165561471921455,0.1165621382233407,0.41608849925404,0.0243535917590549,0.1356452549933299,0.0236809018988169,0.3526570609514984,0.3566528840108117,0.0259842716813427,1.0,0.6464067318996539,0.3572600511854795,0.2168418341024795,0.8493705232104388,0.0,0.3756051123126959,0.0241087624144681,0.024338748829441,0.8535892921948849,0.0339105906398501,0.0255448302898973,0.0857658137379736,0.071686106072974,0.0447354068836817,0.1745016958730865,0.4881985450670195,0.0840450373829339,COc1ccccc1C1N=C(O)C(C)S1,3,1.445792901,8000.000006686328
2642,0.5886683820371299,0.7373196822295778,0.0129337476988855,0.3261579058903199,0.4036976485205124,0.0118621935246749,0.0109628227318866,0.0118079119597956,0.3491497708024127,0.3664021349093325,0.029998971518738,1.0,0.5865944268065878,0.3572095648426156,0.2117243584655679,0.949902356832566,0.0,0.5354365568034285,0.0117347030405344,0.0249872344322208,0.855651695794407,0.0366900599449397,0.0199027055240644,0.1124406476432928,0.0271744562574519,0.0207304826233181,0.0348051357102295,0.4880207553297638,0.1886378794976062,CC1=NN(c2ccc(C)cc2)C(=O)C1,3,1.372087712,7990.999992106918
2643,0.440193783429591,0.5111352619379916,0.0153170094419921,0.3109093475532249,0.3490461679268912,0.0360730931208359,0.0059204582707516,0.0386186782718051,0.3524254231748892,0.292124572270736,0.0292568759261472,1.0,0.4980939568476694,0.3619094690212907,0.0986861573578636,0.9728201118887556,0.0,0.4944969957987951,0.0138970205276485,0.0289035036829259,0.853404855952791,0.0,0.0187559928208239,,,0.0,0.0347683768611934,0.488189057496963,0.0,CCCCOCCOCCO,3,1.504264779,5079.999998392245
2644,0.5756180013742915,0.7586818212005277,0.0037570023159603,0.3217330757195887,0.5275061487934682,0.0113203362782577,0.0122177179122539,0.0532080800395412,0.3524100922357767,0.4458887164720097,9.134120781371808e-05,1.0,0.4817613119982187,0.3563714719641378,0.1887719092374601,0.945787584873549,0.0,0.46342642306452,0.0034087031482911,0.2262515025699489,0.7129324323503669,0.025378033810533,0.0201183965365886,0.3552346779303802,0.0907628088990694,0.0181379443109865,0.0176514123087026,0.5352081495607088,0.13524694923542,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,1,2.947918957,419.99999975099246
2645,0.4414180417701425,0.9361355368172438,0.0067578534808685,0.2412937065557947,0.2713724998723041,0.0118621935246749,0.0665595191205808,0.0091958840540131,0.3472372716914613,0.4149590075255964,0.0056875572180734,1.0,0.5372881108321136,0.3639049842470657,0.5795105053689069,0.980102738401184,0.0089679738133012,0.5600441022628271,0.0061313553995079,0.0,0.8556408677152915,0.0,0.0275574343173061,,,0.0,0.2040351430029389,0.4880212405497058,0.0,O=C(Cl)C(Cl)(Cl)Cl,2,2.210067091,1121.0000012100402
2646,0.3462556946663975,0.7379564269941465,0.0,0.2454980842214216,0.3356353979242673,0.0,0.0664141019363077,0.0207116361506093,0.3524190346844496,0.3296928055147736,0.0302327326454949,1.0,0.6066022298048526,0.362056294717728,0.4034992856575919,0.9723498855889716,0.0202752631375405,0.7257349581124369,0.0,0.0,0.4503996764882415,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.2040487600536119,0.7931483864603381,0.0,ClC(Cl)C(Cl)C(Cl)C(Cl)Cl,1,2.820848149,399.99999983311164
2647,0.5741388295899983,0.9377397261641542,0.0197034778994041,0.2607044097271467,0.4841074406220608,0.0362157852837298,0.0110847411184674,0.048401020074111,0.3491248502982336,0.4084792826539943,0.0830335774635781,1.0,0.5402141270126116,0.3571606880293853,0.1677796912284492,0.9496180314311832,0.0053748415262029,0.4131450883790541,0.0178768341085828,0.0528631719455289,0.8565540719852669,0.0470604791688814,0.0255034854228592,0.1831835812578667,0.047295192027897,0.0555136492061077,0.0348409497238737,0.4879418910657398,0.0611113130022795,CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccccc1)C2,2,2.440625754,1100.0000003392827
2648,0.5748005641049001,0.7612499518326368,0.049842633464637,0.1172272453664406,0.5268079962824161,0.0718023658577546,0.1356845851649377,0.0690774039964961,0.3468393266987035,0.4446061316833748,0.0343765038626496,1.0,0.7438176438611815,0.3586886213411925,0.2554059537353051,0.8492474878805961,0.02904454724793,0.4150483245024453,0.0633968499128966,0.155473905624758,0.8567469579641908,0.0925491508519721,0.0699537987089446,0.1588727490180737,0.1447516150610489,0.082451353572431,0.1745105912050849,0.4878635955000299,0.1404923984018767,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)C2SC1,3,1.413,16361.55965070408
2649,0.9965233258944546,0.9361506896172012,0.02182545181021,0.2754234565527684,0.4559403500663797,0.0556398676279532,0.010929380323508,0.011246848780105,0.3491037580271399,0.4643812230909976,0.0194215811479027,1.0,0.7557364184629985,0.3572520385762107,0.2665229595886292,0.9501090669168424,0.0175160882192648,0.4425370328973442,0.0198020868878073,0.024880933399369,0.9966177040611078,0.0250362652910741,0.0426753902817299,0.1175178886042096,0.0517037519942984,0.0146495638513971,0.0608763267843928,0.4131884066077794,0.1322260645822888,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1,3.060633555,235.0000001037214
2650,0.5747580030141191,0.7408082403632994,0.0211524376967081,0.2815948142474596,0.4735353235898067,0.0244962839219488,0.0110290430878995,0.0344824364438099,0.3491564986542735,0.3574208925803985,0.0286976568648714,1.0,0.5677411387767024,0.3572152461604354,0.1968263354234463,0.9498895220965128,0.0058740282821991,0.501079879187573,0.0191914656705159,0.1114828095476448,0.8556531914847134,0.0115247779118753,0.0255478048656182,0.1941827975139,0.0391923478606474,0.0123889882138591,0.034806424954027,0.4880122364357071,0.1242389599225656,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,2,2.516850871,864.9999996390058
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2652,0.4401089236093449,0.7394737132771761,0.011662938696332,0.3409209166979458,0.3209322736647308,0.0243535917590549,0.0106868376054972,0.0124118755421647,0.3526891690997299,0.3805005843178564,9.134120781371808e-05,1.0,0.5463669036353905,0.3574475199553797,0.2014260702296633,0.9509422529272444,0.0,0.3803447622948698,0.0105817065067078,0.0,0.853588896857567,0.0125062767852494,0.0120838769760803,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347612759437483,0.4881968804007009,0.0,COc1ccccc1O,2,2.26783344,669.9999998602927
2653,0.5735175803442882,0.937864237727181,0.0120707060709831,0.020893071576082,0.4346556719781904,0.0223844605761725,0.1429084828874008,0.0138657597339222,0.351464815494155,0.4212621916863942,0.0103079165089854,0.881675775696034,0.8526811611113269,0.3574549057247309,0.2836138922590226,0.827024719622289,0.0065931490940592,0.4408642083285332,0.0260016881880713,0.0862742389327071,0.853776315743826,0.0181055276248427,0.0500796599032506,0.0701507090407144,0.0479013483916122,0.0045344860777466,0.2040193970046099,0.4882567078516563,0.0708945551049892,CCNP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,1,2.871303039,450.0000001212832
2654,0.5745832795495371,0.9354209793699952,0.0140659949721886,0.256296152911777,0.5066586751578508,0.046392690081621,0.0114766008337238,0.0442798590079117,0.3491261101378787,0.4173267232723082,0.0292568759261472,1.0,0.5355364351764677,0.3569570282192158,0.1852811964535,0.9485456609893076,0.0058740282821991,0.4118251574935105,0.0127619834413893,0.048677497658882,0.8565427079788688,0.0324013516418952,0.0269051159995984,0.2613356826659478,0.1230345725155868,0.0152983287287616,0.0348413507083099,0.4879394053386688,0.055238647891476,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,2,2.398505501,1359.999998477675
2655,0.5761167350316809,0.753186443528766,0.0402106138284605,0.0950516459585787,0.5105910737595735,0.0362157852837298,0.1390726416820785,0.0520777393599395,0.3418243227580329,0.3927343709643105,0.0676122194780556,1.0,0.6742236341100349,0.3591154140741543,0.1860538534804349,0.8350047173079113,0.0,0.4956592989346267,0.0546577827266032,0.2088942572869303,0.8546384841995185,0.0225375006214616,0.0579136268897452,0.1575567579389942,0.0548168026154831,0.0159670475282308,0.1753677675454255,0.4880048617624656,0.1906279832057786,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,2,2.258,2200.3267173510303
2656,0.5955440738875126,0.7613331258820145,0.0684851244086383,0.1133609399774394,0.5515098572386319,0.0601893782249793,0.1359502643747928,0.0790166484796887,0.3472176340122328,0.4432834978754064,0.0231472269903807,1.0,0.82248917071361,0.3587595405210123,0.2925737309445365,0.8450941855591786,0.0289828823135057,0.461567155609009,0.1005980496039941,0.0738711418702323,0.8560713401096613,0.1056965565074739,0.1030918792557593,0.1249962006988559,0.204675667006758,0.114431311694093,0.174538515397069,0.4876963758483092,0.2739823890605305,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1,3,1.71063178,9999.999993545141
2657,0.5736745886501591,0.9354204468768748,0.0358874878758486,0.2566138011858694,0.4505107279964873,0.0471633897729119,0.0077004230019271,0.032355298510358,0.3472308487275634,0.4640980991358647,0.0686389859456524,1.0,0.5786029932743602,0.3603124461879533,0.1227477577585521,0.9649944841845224,0.0174709661445171,0.4292764981015818,0.0325604784396831,0.0523209873756009,0.8568375256057009,0.0,0.0366783554365245,0.043596954081959,0.0024178479607451,0.0,0.0348579452517164,0.4878626767219584,0.12054780991976,CCCCNC(=O)OCC(C)(CCC)COC(N)=O,2,2.4212890380000003,1039.9999995722376
2658,0.4423097149584722,0.9364616125906996,0.0140659949721886,0.2566503309029285,0.4891116122244112,0.0353011962482369,0.0660274916531694,0.0179292836157959,0.3490706851441115,0.4386126541705769,0.0968694258513439,1.0,0.5326599426024329,0.3574602795213089,0.1698896698150646,0.950900804994904,0.0055595223406923,0.397576542758173,0.0127619834413893,0.0,0.856590777726518,0.0317100888259794,0.0250486094953461,0.1225624693336483,0.0408055454428698,0.018871444856078,0.2040017873283747,0.487937969599478,0.0,CC1CC(OC(=O)C(C)(C)Oc2ccccc2Cl)CC(C)(C)C1,3,1.654978267,7500.000003399345
2659,0.5750039738745174,0.9395559925134812,0.0467982343276786,0.2289213416063129,0.6055564706969071,0.0599401723330797,0.2091796460663009,0.0934789806806165,0.3488954381668446,0.4144953161559582,0.1227713178569775,1.0,0.6245809763891689,0.3562642611017601,0.1985045667231192,0.9452276960994876,0.0411552836395991,0.507833328225556,0.04245972593883,0.1572820743782335,0.8560721134371061,0.1691635784044419,0.0725192942179777,0.3737441615949957,0.3161447744300445,0.0817415805206287,0.5908965462303014,0.4879708299373959,0.1565393514621115,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,2,2.271911937,3500.0000024539177
2660,0.5751868383304399,0.9378617425837806,0.0212197391080583,0.0157232222410247,0.4744242743712112,0.0333129604983542,0.143706291250993,0.0180369844099845,0.3490327246822268,0.5004630893493112,0.0291962032545843,0.8881541588777342,0.806366039654809,0.3573870092354643,0.2526715193445686,0.8235013595693607,0.0113647084255841,0.4256604983666178,0.043390025322821,0.0485116829857878,0.8580813526200852,0.0484042062587787,0.0589906975054125,0.1005706184954806,0.0406773778846502,0.0165119767599663,0.2040017931548743,0.4877622258694822,0.0667301824389277,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,1,3.4864493710000004,120.00000002211262
2661,0.5735972382232875,0.5127524528485696,0.004762564579663,0.3033871985268321,0.2433605308500427,0.0,0.0061876864539357,0.0132945681030514,0.6429846483398787,0.2052978462970998,0.0285147803335563,1.0,0.4544039847809648,0.3616492285459848,0.0948263284200893,0.971677754043586,0.0,0.6565677818759561,0.0043210430847147,0.0,0.5697719995924091,0.0,0.006541431965496,,,0.0192381951286237,0.0174589865517226,0.5356920729391742,0.2052171837680277,C1CCNCC1,1,2.280849794,445.99999957533254
2662,0.5766150421037068,0.526357457178184,0.0258041528929709,0.4466162058284624,0.2363822512865371,0.0257665925783471,0.0037986191920336,0.0231549372985444,0.3522804867919079,0.3423553937223494,9.134120781371808e-05,1.0,0.7489421799257624,0.3634943455606616,0.1815097626795778,0.9817550857989038,0.0,0.6455664155496398,0.0234119358488532,0.0,0.7278650428364539,0.0,0.0234538631284086,,,0.0,0.0347716261277885,0.4876592417148605,0.3826025007612726,ON=CC=NO,1,2.86926131,118.9999998725263
2663,0.4410128158101389,0.7128024703565091,0.0109622122369801,0.0599304185673563,0.5103010018131057,0.0335766908642588,0.1355710428898312,0.0067413735579888,0.3530509268303523,0.4623239705808335,0.0773713700616424,1.0,0.5197975294329149,0.3574632357548729,0.1706227868265792,0.8720937154603524,0.0085386108424209,0.4478350941255788,0.0148273199116395,0.0,0.8542384706970156,0.0126890169052664,0.028011403950257,0.1290794678509605,0.0055431041576341,0.0139625960406593,0.16505657031555,0.4882694901398772,0.0,CC(C)CCCCCCCOP(Oc1ccccc1)Oc1ccccc1,2,1.968640708,4025.000000443051
2664,0.4416320313509514,0.7658373149932093,0.0295334428630812,0.2822624051032556,0.4779888349836194,0.0489925678438977,0.0119282686437983,0.0220791913203917,0.3488718591416435,0.3913002844512672,0.0285147803335563,1.0,0.5426061233686406,0.3565540761836672,0.2525326953386321,0.9465724916899536,0.0116143938968017,0.5228797228714921,0.02679549577055,0.0280895348853616,0.855819618279753,0.0392776220471665,0.0236696429537213,0.2621906862373686,0.24998604273801,0.0143989271669299,0.0348195830657228,0.4879715073638659,0.0,CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21,1,3.3110000000000004,137.94411778068508
2665,0.995656154064523,0.940984322157557,0.0282824283932777,0.030909337024698,0.4005932326922156,0.0561851589886486,0.1359829959786617,0.0260922575110525,0.3455512516550777,0.4357452139326747,0.0073150520623366,1.0,0.7531487387354145,0.3572554492373631,0.2710093677124791,0.8447499333385912,0.026985653563314,0.5186432586261222,0.0286704620965858,0.0273674705566632,0.9951929524914244,0.0124260028731327,0.0355001906354325,0.086088332830788,0.0479013483916122,0.0052359735152472,0.1745503864210764,0.4132595882305043,0.0,CS(=O)(=O)c1ccc(F)c(C(=O)O)c1,2,1.844014676,3125.0000015166406