path: root/models/mutagenicity-mp2d/crossvalidation/8/test-prediction.csv

Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,,1,0.0,0.5555555555555556,0.5555555555555556,2
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,,1,0.12538632583620687,0.5412803408304597,0.6666666666666666,377
ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.11602209944751382,0.7839779005524862,0.9,15
CN(CCN(c1ccccc1)Cc1ccccc1)C,,0,0.36898983324667606,0.16947170521486238,0.5384615384615384,35
OCC(Cl)Cl,,,,,,0
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],,0,0.5593723422044088,0.32951654668448005,0.8888888888888888,22
C[C@@H]1O[C@H]1c1ccccc1,,1,0.17646418000843375,0.3235358199915663,0.5,42
CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,,1,0.16109838088514145,0.3389016191148585,0.5,60
[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,,1,0.3946808770686157,0.4235009411132025,0.8181818181818182,7
Clc1ccc2c(c1)nc([nH]2)N,,0,0.37155571689659583,0.2438288984880196,0.6153846153846154,71
CCCCN=NC(OO)(C)C,,1,0.24940047961630696,0.47787224765642033,0.7272727272727273,3
[O-][N+](=O)c1ccc2c(c1)snc2Cl,,1,0.0,0.7333333333333333,0.7333333333333333,3
Oc1ccc(cc1O)C(C)(C)C,,0,0.3793285882101511,0.12067141178984889,0.5,86
CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,,1,0.0,0.7391304347826085,0.7391304347826086,2
c1ccc2c(n1)C1OC1C1C2O1,,0,1.0,0.0,1.0,2
CO/C(=C\C(=O)O)/C(=O)C(=C)C,,0,0.35714285714285715,0.0,0.35714285714285715,5
Cc1cc2ncccc2c2c1n(C)cn2,,1,0.0,0.6470588235294118,0.6470588235294118,4
Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,,1,0.0,0.7333333333333333,0.7333333333333333,8
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.4608093324036362,0.06860243230224615,0.5294117647058824,23
COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],,0,0.5005017225511998,0.02123740788358283,0.5217391304347826,19
Cc1cc(C)nc(n1)Nc1ccccc1,,0,0.75,0.0,0.75,2
COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,,1,0.0,0.9090909090909091,0.9090909090909091,6
[O-]/[N+](=N\c1ccccc1)/c1ccccc1,,0,0.5757471659223634,0.4242528340776366,1.0,6
O1C[C@@H]1c1ccccc1,,1,0.0,0.75,0.75,3
OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,,0,0.2692307692307692,0.0,0.2692307692307692,3
[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,,1,0.056577201898284815,0.693422798101715,0.75,12
ClCCN(P1(=O)OCC(=O)CO1)CCCl,,,,,,0
OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,,0,0.5124834382711466,0.24942132363361522,0.7619047619047619,5
OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,,0,1.0,0.0,1.0,3
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,,0,0.8605089538171536,0.13949104618284638,1.0,5
OC1CC(C)(C)N(C(C1)(C)C)O,,0,0.36875303250849095,0.07569141193595343,0.4444444444444444,7
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,,1,0.27354917512154936,0.5389508248784507,0.8125,17
O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,,1,0.10058428155645753,0.4378772569050809,0.5384615384615384,460
CCCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.8823529411764706,0.8823529411764706,11
Cc1cncc(n1)C,,0,0.5714285714285714,0.0,0.5714285714285714,2
Clc1ccccn1,,1,0.2037458158905733,0.2962541841094267,0.5,33
COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,,1,0.22860918308176212,0.6513908169182379,0.88,5
COP(=O)(NC(=O)C)SC,,,,,1.0,1
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,,0,0.7037037037037037,0.0,0.7037037037037037,7
ONc1ccc(cc1C(C)(C)C)c1ccccc1,,1,0.080153149104078,0.41984685089592194,0.5,125
N#Cc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8181818181818182,0.8181818181818182,5
CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7222222222222222,0.7222222222222222,7
COCCOCCO,,0,0.44117647058823534,0.3921568627450981,0.8333333333333334,4
SC(=N/C=C/N=C(S)S)S,,,,,,0
Cc1ccc2c(c1)ccc(=O)o2,,1,0.2251518246728982,0.3902327907117172,0.6153846153846154,81
Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,,0,0.7272727272727273,0.0,0.7272727272727273,7
NC(=NC(=N)N)NCCc1ccccc1,,0,0.761952323878013,0.23804767612198693,1.0,13
CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,,1,0.0,0.6666666666666666,0.6666666666666666,6
Nc1sc2c(n1)c(Cl)ccc2,,0,0.2851557711701155,0.253305767291423,0.5384615384615384,16
Fc1ccc(c2c1nccc2)F,,1,0.0,0.6666666666666666,0.6666666666666666,3
C1CCC2(CC1)CO2,,0,0.4487247048903878,0.17627529510961212,0.625,14
CNP(=S)(N1CC1)N1CC1,,,,,0.42857142857142855,1
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.7619047619047619,0.0,0.7619047619047619,4
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,,1,0.0,0.8181818181818183,0.8181818181818182,9
O=NN(Cc1ccccc1)Cc1ccccc1,,1,0.16936733164911297,0.4972993350175537,0.6666666666666666,27
CNC(=O)N(C(=O)NC)O,,1,0.2294370803924944,0.2705629196075056,0.5,8
O=C(C(Br)C)NC(C)(C)C,,1,0.020274946367615433,0.3797250536323846,0.4,16
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,,1,0.0,0.7058823529411765,0.7058823529411765,5
CC(CC(=O)Nc1ccc(cc1)O)O,,0,0.26941729153055693,0.2305827084694431,0.5,70
N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,,1,0.0,1.0,1.0,3
Nc1ccc(c(c1)Cl)Cl,,1,0.2844036697247706,0.382262996941896,0.6666666666666666,5
CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,,0,0.1478060865857258,0.11025842954330642,0.25806451612903225,7
O=Nc1nccn1C,,1,0.07290067967550976,0.20487709810226803,0.2777777777777778,4
COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9285714285714286,0.9285714285714286,6
O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.12109510502790795,0.6566826727498698,0.7777777777777778,25
Cc1cccc2c1nc1c(c2)ccc2c1cccc2,,1,0.09338709500214241,0.6208986192835719,0.7142857142857143,7
[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],,0,0.625,0.37499999999999994,1.0,2
COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,,0,0.5161290322580645,0.0,0.5161290322580645,16
OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,,1,0.0,1.0,1.0,2
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,,1,0.0,1.0,1.0,27
Nc1cc(N)c(cc1N=Nc1ccccc1)C,,1,0.0,1.0,1.0,12
CC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.6875,0.0,0.6875,4
CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,,0,0.7419354838709677,0.0,0.7419354838709677,2
O=C(c1ccccc1)OOC(=O)c1ccccc1,,0,0.378830398794641,0.121169601205359,0.5,51
OC(c1c(C)cccc1[N+](=O)[O-])O,,1,0.0,0.6923076923076923,0.6923076923076923,2
C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,0.8260869565217391,0.0,0.8260869565217391,5
CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,,0,0.2222222222222222,0.0,0.2222222222222222,2
COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,,0,0.31274189876299613,0.18725810123700387,0.5,12
C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,,0,0.43928315412186386,0.2007168458781362,0.64,3
[O-][N+](=O)C1CCCC1,,0,0.30100245634999667,0.19899754365000333,0.5,14
Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,,1,0.31435620146858695,0.4856437985314131,0.8,15
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,,1,0.11498336237413331,0.2659690185782476,0.38095238095238093,117
CCOc1ccccc1OCC1CNCCO1,,1,0.39961720378897303,0.5289542247824557,0.9285714285714286,42
O=CCC(C)C,,0,0.23874755381604693,0.046966731898238745,0.2857142857142857,7
[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,,1,0.0,0.75,0.75,4
Cc1cc2-c3ccccc3Cc2cc1C,,1,0.18820523738556524,0.4481583989780711,0.6363636363636364,7
CCCC(=O)Nc1snc2c1cc(C)cc2,,0,0.5100474306081781,0.21217479161404393,0.7222222222222222,7
CC1CCCO1,,1,0.20218799869258425,0.24225644575186014,0.4444444444444444,15
CNC(=O)NC,,0,0.2236452552751851,0.20492617329624346,0.42857142857142855,10
C=Cc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7,0.7,9
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,,1,0.16066404375383536,0.3393359562461646,0.5,60
O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,,1,0.05577805862297874,0.49422194137702136,0.55,15
CC(NC(=O)Nc1ccccc1)C,,0,0.4927266047710697,0.05272794068347569,0.5454545454545454,36
CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.7857142857142856,0.7857142857142857,8
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.04405970836097361,0.8559402916390265,0.9,53
Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,,0,0.6087866195368157,0.3912133804631844,1.0,13
COc1ccccc1O,,1,0.23348010804471064,0.2665198919552893,0.5,207
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.19629969820233564,0.49120030179766433,0.6875,3
c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,,1,0.1432837258584983,0.6344940519192795,0.7777777777777778,10
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,,0,0.5714285714285714,0.0,0.5714285714285714,3
Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],,1,0.0,0.6818181818181818,0.6818181818181818,2
C=CC(=O)OCCN(C)C,,0,0.3898817186387799,0.11011828136122007,0.5,29
Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.06132920018171615,0.9386707998182838,1.0,47
c1ccc(cc1)P(c1ccccc1)c1ccccc1,,,,,0.25,1
[O-][N+](=O)c1c(C)ccc2c1cccc2,,1,0.10608882556324435,0.5367683172938986,0.6428571428571429,12
C/C=C/c1ccc(cc1)OC,,0,0.5659637076998529,0.10070295896681379,0.6666666666666666,6
N#Cc1ccccc1C,,0,0.3067923127931397,0.23866223266140568,0.5454545454545454,82
OC(=O)COc1ccc(cc1C)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,4
[O-][N+](=O)c1ccccc1Br,,1,0.0,0.7272727272727273,0.7272727272727273,3
ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,,0,0.36363636363636365,0.0,0.36363636363636365,5
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,,0,0.35294117647058826,0.0,0.35294117647058826,3
CCCCCCCCCCCCOS(=O)(=O)O,,0,0.9000000000000001,0.0,0.9,2
O=NN1CCC[C@@H]1c1cccnc1,,1,0.1258214417313771,0.34786276879493866,0.47368421052631576,32
CCCCC/C=C\C=C/C=O,,1,0.4640883977900553,0.5359116022099447,1.0,3
CC(=O)OC=C,,0,0.4285714285714285,0.0,0.42857142857142855,4
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.11167407713783477,0.6383259228621653,0.75,6
O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,,0,0.7653429602888087,0.23465703971119137,1.0,4
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,,1,0.0,0.7692307692307693,0.7692307692307693,10
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,,1,0.09232158123162877,0.381362629294687,0.47368421052631576,377
Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.75,0.75,7
Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],,1,0.049585472357722066,0.750414527642278,0.8,32
CCCCN(CCCC)CCO,,0,0.625,0.0,0.625,2
O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,,1,0.18715341959334567,0.5628465804066544,0.75,5
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,,0,0.8444819582190336,0.15551804178096645,1.0,9
COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,,1,0.1014680070712699,0.6044143458699066,0.7058823529411765,8
CNc1ccc2c(c1C)nc(c(n2)C)C,,1,0.0,0.7333333333333333,0.7333333333333333,6
CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.0,0.7222222222222222,0.7222222222222222,7
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,,0,0.6792505895294951,0.32074941047050487,1.0,23
O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],,1,0.0,0.5999999999999999,0.6,3
OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,0,0.5282738095238095,0.18601190476190477,0.7142857142857143,4
CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,,0,1.0,0.0,1.0,3
CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,,1,0.0298601138681585,0.4701398861318415,0.5,32
Cc1cc2c(NC(=O)CCl)snc2cc1,,1,0.16790123456790124,0.49876543209876545,0.6666666666666666,4
O=NN(CC(=O)C)COC(=O)C,,1,0.018155317538101918,0.48184468246189804,0.5,16
O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,,1,0.0,0.8846153846153846,0.8846153846153846,5
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,,1,0.16614112720139795,0.4654378201670231,0.631578947368421,11
C([C@@H]1OC1)Cc1ccccc1,,1,0.0,1.0,1.0,7
OCCN(C(=O)Nc1ccccc1)C,,0,0.6050507351225367,0.061615931544129976,0.6666666666666666,26
NC(=O)NNC(=O)N,,1,0.0,1.0,1.0,2
[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.06964158589574375,0.7636917474375896,0.8333333333333334,52
OC1CC2C(C1(C)CC2)(C)C,,0,0.8367480548964615,0.1632519451035385,1.0,41
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,,0,0.5364238410596026,0.4635761589403974,1.0,4
[O-][n+]1ncc2c(c1)cccn2,,0,0.6923076923076923,0.0,0.6923076923076923,2
CCOC(=O)C=C,,0,0.625,0.0,0.625,2
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,,0,0.4323575061453254,0.022187948400129106,0.45454545454545453,34
COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,,,,,1.0,1
O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,,1,0.05577805862297874,0.49422194137702136,0.55,15
Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,,1,0.036940919705419725,0.66305908029458,0.7,76
OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],,1,0.0,0.6923076923076923,0.6923076923076923,8
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,,0,0.18918786184647626,0.1322407095820952,0.32142857142857145,21
COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,,1,0.0,0.6551724137931034,0.6551724137931034,4
CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,,0,0.27081714223261544,0.2554986472410688,0.5263157894736842,71
Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,,1,0.11020925048497915,0.8342351939594653,0.9444444444444444,11
COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.8095238095238094,0.8095238095238095,8
CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,,1,0.0,1.0,1.0,2
C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,,0,0.7692307692307693,0.0,0.7692307692307693,2
C=CC(=O)NC(CC(=O)C)(C)C,,0,0.26854455267418853,0.03914775501811921,0.3076923076923077,10
Clc1ccc(cc1)C[C@@H]1OC1,,1,0.0,1.0,1.0,6
CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,,0,0.8,0.0,0.8,13
CSCC(C(=O)O)N,,0,0.26136282008584444,0.19318263445961006,0.45454545454545453,44
CC(=O)C1(CCNCC1)c1ccccc1,,,,,0.21052631578947367,1
[O-][n+]1c[nH]c2-c(c1N)ncn2,,1,0.2738448304466756,0.7261551695533244,1.0,39
CN(N=Nc1ccc(cc1)C(=O)O)C,,0,0.5681818181818181,0.3409090909090909,0.9090909090909091,2
OCNC(=O)c1ccc(cc1)Cl,,0,0.34453664834381564,0.18879668498951768,0.5333333333333333,54
OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.10236090416788489,0.597639095832115,0.7,20
Nc1ccc2c(c1)cns2,,1,0.09066368918476768,0.4807648822438037,0.5714285714285714,72
Nc1cccc2c1c1ccccc1cc2,,1,0.0,0.8888888888888888,0.8888888888888888,18
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,,1,0.057625198691831254,0.9423748013081688,1.0,32
O=C1C=CC(=O)N1,,,,,0.2857142857142857,1
COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,,1,0.0,1.0,1.0,7
[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.06829231047974893,0.668549794783409,0.7368421052631579,22
Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.07531626949102677,0.5913503971756399,0.6666666666666666,8
COc1ccc(cc1)C1OC1C,,1,0.1938824952428424,0.23468893332858617,0.42857142857142855,81
N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,,0,0.45430497122309926,0.061824061034965246,0.5161290322580645,25
Cn1cnc(c1c1ccccc1)[N+](=O)[O-],,1,0.0,0.5333333333333333,0.5333333333333333,2
O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,,0,0.8235294117647058,0.0,0.8235294117647058,2
c1ccc2c(c1)oc1c2cccc1,,1,0.24,0.35999999999999993,0.6,5
CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],,0,0.9285714285714287,0.0,0.9285714285714286,2
CCc1nn(c(c1Cl)C(=O)N)C,,0,0.5,0.0,0.5,2
COc1nncc2c1cncc2,,0,0.7142857142857143,0.0,0.7142857142857143,2
Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,,1,0.0,0.8888888888888888,0.8888888888888888,2
CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.012345709696113991,0.437654290303886,0.45,31
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,,0,0.17061620296096872,0.11509808275331697,0.2857142857142857,12
N#CCc1ccc(cc1)Cl,,0,0.4236266805045321,0.13192887505102352,0.5555555555555556,87
[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,,1,0.09491196339889915,0.4435495750626393,0.5384615384615384,458
COCCN(c1c(C)cccc1C)C(=O)CCl,,0,0.3631627865528693,0.11052142397344648,0.47368421052631576,31
O=CNc1ccccc1,,1,0.2254214112999914,0.2745785887000086,0.5,34
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,,1,0.30646022423918845,0.5170691875255173,0.8235294117647058,3
CCCc1ccc2c(c1)OCO2,,0,0.2897199776953045,0.2102800223046955,0.5,50
COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2,,,,,,0
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,,0,1.0,0.0,1.0,2
CC(CCCCCCCOC(=O)C(=C)C)C,,0,0.75,0.0,0.75,7
[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,,1,0.10926920382909174,0.6554366785238493,0.7647058823529411,6
O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,,1,0.13749075615148362,0.21965210099137358,0.35714285714285715,22
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,,1,0.0,0.7037037037037037,0.7037037037037037,3
OC1C=CC=CC1O,,1,0.12029161603888214,0.8797083839611178,1.0,5
NNc1ccc(cc1)C(=O)O,,0,0.31741617148714146,0.18258382851285845,0.5,62
CC[C@H]([N+](=O)[O-])CO,,0,0.44369497956629134,0.11186057598926422,0.5555555555555556,12
O=C1C=CC(=O)c2c1c(O)ccc2,,1,0.0,0.7,0.7,3
CN(c1nc(nc(n1)N(C)C)N(C)C)C,,0,0.2121212121212121,0.12121212121212122,0.3333333333333333,3
CCCCCCOC(=O)c1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,15
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.625,0.0,0.625,2
ClCc1ccncc1,,0,0.2989468049887732,0.12962462358265536,0.42857142857142855,22
COc1nsc2c1cc(cc2)[N+](=O)[O-],,1,0.0,0.7499999999999999,0.75,5
OC[C@H]([C@H](CO)O)O,,0,0.6774193548387096,0.3225806451612903,1.0,5
Nc1cc2cccc3c2c2c1cccc2cc3,,1,0.0,0.7777777777777778,0.7777777777777778,16
OCCS,,,,,0.25,1
Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,,0,0.68,0.0,0.68,3
O=C(Nc1snc2c1cccc2)Nc1ccccc1,,0,0.3264079526653791,0.11803649177906532,0.4444444444444444,50
Nc1c2cc(C)ccc2nc2c1cc(C)cc2,,1,0.21014813946621969,0.6231851938671138,0.8333333333333334,142
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,,1,0.11919535073875169,0.8808046492612484,1.0,14
Oc1cccc2c1ccc1c2ccc2c1cccc2,,1,0.2303082199697985,0.6585806689190904,0.8888888888888888,31
Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7272727272727273,0.7272727272727273,10
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],,1,0.17790984625783532,0.8220901537421645,1.0,9
COc1cc2nc3cc(N)ccc3nc2cc1N,,1,0.0,0.75,0.75,4
O1C=CC2C(C=C1)O2,,1,0.125,0.1607142857142857,0.2857142857142857,2
COc1ccc2c(c1)C1CCCCC1C=C2,,0,0.30205390519730985,0.28618138892033734,0.5882352941176471,38
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,,0,1.0,0.0,1.0,5
NNC(=O)CN(c1ccc2c(c1)cccc2)C,,1,0.06590920504476327,0.29123365209809393,0.35714285714285715,98
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,,1,0.0,0.7272727272727273,0.7272727272727273,10
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,,1,0.1010715518639793,0.7224578599007265,0.8235294117647058,25
Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,,1,0.42015870673831746,0.5798412932616825,1.0,16
Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,,1,0.416799523635735,0.5832004763642651,1.0,13
CC(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.5681517412094208,0.28899111593343624,0.8571428571428571,6
ONc1cccc(c1)c1ccccc1,,1,0.0,1.0,1.0,5
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,,0,0.7419354838709677,0.0,0.7419354838709677,2
CCN(c1ccccc1)N,,0,0.17793774540488247,0.1220622545951175,0.3,14
C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.42857142857142855,0.5714285714285714,1.0,2
O=CC[C@H](CCC=C(C)C)C,,0,0.4285714285714286,0.0,0.42857142857142855,5
Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,,1,0.23306987463272852,0.7669301253672715,1.0,29
CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,,0,0.7391304347826086,0.0,0.7391304347826086,3
CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,,0,0.8125000000000001,0.0,0.8125,5
c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,,0,0.3995708154506437,0.3004291845493562,0.7,2
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,,0,0.7458054949885262,0.21252783834480715,0.9583333333333334,6
Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,,0,0.28115657998826504,0.03884342001173496,0.32,22
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,0.607843137254902,0.39215686274509803,1.0,2
COc1ccc2c(c1)C1CCCCC1C1C2O1,,0,0.6470588235294118,0.0,0.6470588235294118,2
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,,1,0.2232645403377111,0.43058161350844276,0.6538461538461539,3
NC(=O)[C@H]1CO1,,1,0.24411566913248148,0.7558843308675184,1.0,11
N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,,1,0.0,0.6153846153846154,0.6153846153846154,2
CCn1c2ccc(cc2c2c1cccc2)N,,1,0.0,0.923076923076923,0.9230769230769231,4
OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.7142857142857143,0.7142857142857143,7
CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,,0,0.44928439070232545,0.05071560929767452,0.5,27
COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,,,,,0.25,1
CC(c1ccccc1)N(C)C,,0,0.831245061519359,0.16875493848064113,1.0,10
CCOC(C(=O)C(O)O)C,,,,,,0
O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,,0,0.28877985817450647,0.13227277340444085,0.42105263157894735,17
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,,0,0.7528178355562724,0.12218216444372759,0.875,19
BrC[C@H](c1ccccc1)Br,,0,0.6538461538461539,0.34615384615384615,1.0,7
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,,0,0.6922857377842844,0.24889073280395077,0.9411764705882353,24
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,,0,0.8333333333333334,0.0,0.8333333333333334,3
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,,1,0.050595104759344714,0.5964637187700671,0.6470588235294118,14
c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,,1,0.0,0.9,0.9,8
OC(=O)C1CC1,,0,0.569922480620155,0.09674418604651162,0.6666666666666666,5
O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,2
CNC,,,,,,0
CC(=O)NC(C(=O)O)CCP(=O)(O)C,,1,0.15431734222824323,0.22068265777175675,0.375,12
CC(OC(=O)CC(=O)OC(C)C)C,,0,0.3950311184134464,0.10496888158655358,0.5,12
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,,1,0.0,1.0,1.0,7
COC(C)(C)C,,1,0.16119402985074627,0.2673773987206823,0.42857142857142855,9
O=C1CCCc2c1ccc1c2ccc2c1cccc2,,1,0.0,0.7058823529411765,0.7058823529411765,2
CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,,0,0.4109378327851007,0.14461772277045487,0.5555555555555556,6
CCCCOCCO,,0,1.0,0.0,1.0,4
O=C1C=CC(=O)C=C1c1ccccc1,,0,0.19209656975757755,0.14123676357575576,0.3333333333333333,9
O=C(c1ccccc1O)Oc1ccccc1,,0,0.37227080454406636,0.21106252878926698,0.5833333333333334,87
COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,,1,0.21138900664123217,0.5981348028825774,0.8095238095238095,4
Fc1ccc(c2c1ccc1c2cccn1)F,,1,0.0,0.7857142857142857,0.7857142857142857,7
Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,,1,0.40740740740740744,0.5925925925925927,1.0,5
COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,,0,0.4482758620689655,0.0,0.4482758620689655,7
OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,,,,,1.0,1
ClC(C(=O)C(Cl)(Cl)Cl)Cl,,1,0.0,0.4285714285714285,0.42857142857142855,3
O=CC(=C(Cl)Cl)C(Cl)Cl,,1,0.0,0.3333333333333333,0.3333333333333333,2
CC(=O)Nc1ccc2c(c1)cccn2,,1,0.3766816143497758,0.4233183856502242,0.8,4
N#CC(/N=N/C(C#N)(C)C)(C)C,,,,,1.0,1
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,,0,0.7647058823529411,0.0,0.7647058823529411,3
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,,1,0.0,0.75,0.75,14
COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,,0,0.9583333333333334,0.0,0.9583333333333334,3
c1ccc2c(c1)c(OCC1CO1)ns2,,1,0.0,1.0,1.0,6
CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,,0,0.6363636363636364,0.36363636363636365,1.0,2
CNC(=O)ON,,1,0.33324459717819027,0.5238982599646669,0.8571428571428571,10
COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,,0,0.857142857142857,0.0,0.8571428571428571,7
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],,1,0.022193795722544315,0.7959880224592739,0.8181818181818182,81
CCCCCOC(=O)C=C,,0,1.0,0.0,1.0,8
Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,,1,0.0,1.0,1.0,15
CCN(c1ccccc1)CC,,0,0.34281546316557254,0.32385120350109414,0.6666666666666666,6
[O-][N+](=O)c1ccc2c(c1)cccc2,,1,0.07809051829046812,0.8219094817095319,0.9,81
O/N=C/C1N(CCCN(C)C)C=CN1C,,0,0.6666666666666666,0.0,0.6666666666666666,6
OC(=O)CCN[N+](C)(C)C,,0,0.25,0.0,0.25,5
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,,1,0.41128963336466967,0.5887103666353303,1.0,6
O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,,0,0.242813437020297,0.0475091436248643,0.2903225806451613,6
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,,0,1.0,0.0,1.0,2
Ic1cc2cccnc2c(c1)C(=O)O,,0,0.6,0.0,0.6,3
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,,1,0.0,0.9230769230769231,0.9230769230769231,11
CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,3
CC(N)C,,0,0.3333333333333333,0.0,0.3333333333333333,8
O=Cc1ccc(cc1)N,,1,0.16214392098552757,0.3378560790144724,0.5,165
OCCOCCO,,0,0.5714285714285715,0.4285714285714286,1.0,3
CCNc1nc(Cl)nc(n1)NC(C)(C)C,,0,0.6153846153846154,0.0,0.6153846153846154,3
OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,,1,0.20349611921428903,0.6200332925504167,0.8235294117647058,9
CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,,1,0.20863714755180018,0.4000585046221129,0.6086956521739131,80
Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,,1,0.0,0.65,0.65,2
Cc1cccc2c1cc1c(c2)ccc2c1cccc2,,1,0.172965888400527,0.8270341115994732,1.0,58
O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,,0,0.6363636363636364,0.0,0.6363636363636364,4
Oc1ccc2c(c1N)cccc2.Cl,,1,0.2684235989141025,0.6315764010858975,0.9,308
ON=C,,,,,,0
Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,,1,0.0,1.0,1.0,4
CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.8333333333333334,0.8333333333333334,10
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.0,0.75,0.75,4
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,,0,0.19244725585438893,0.08533052192338883,0.2777777777777778,12
OC(=O)CCCCC(=O)O,,0,0.8,0.0,0.8,10
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,,1,0.2812982998454405,0.2839190914589073,0.5652173913043478,2
ClCC(=C)Br,,,,,0.25,1
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,,0,0.1710168031797845,0.09564986348688222,0.26666666666666666,14
Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,,0,0.4231053398469734,0.07689466015302661,0.5,46
CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,,1,0.0,1.0,1.0,2
Nc1ccc(cc1Cl)C(F)(F)F,,0,0.3450013250656946,0.23833200826763873,0.5833333333333334,64
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.34971428571428576,0.3702857142857143,0.72,4
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.34971428571428576,0.3702857142857143,0.72,4
[O-][n+]1c2ccccc2nc2c1cccc2,,1,0.11188226124913825,0.2881177387508618,0.4,63
OCc1ccc(o1)C=O,,0,0.3241430700447093,0.22131147540983603,0.5454545454545454,4
CCOc1ccc(cc1)NC(=O)C[C@H](O)C,,0,0.2196123589745664,0.21517024972108578,0.43478260869565216,49
Cc1ccc(cc1)C,,0,0.75,0.0,0.75,3
ClCC1=C(Br)C(=O)OC1,,1,0.0,0.5,0.5,8
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,,0,0.5080742165444462,0.44192578345555383,0.95,20
CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,,0,1.0,0.0,1.0,2
Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,,0,0.7999999999999999,0.0,0.8,2
CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,,0,0.35193614475654217,0.02306385524345781,0.375,44
COc1cccc(c1C(=O)N)OC,,1,0.1710974975877648,0.21779139130112413,0.3888888888888889,65
O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,,0,0.3829808686572882,0.08760736663682936,0.47058823529411764,4
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,,0,0.5994586865352803,0.10054131346471962,0.7,23
CCCCCCCCC(=O)OCC=C,,0,0.928490395919153,0.071509604080847,1.0,115
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,,0,0.3888923287704175,0.08479188175589825,0.47368421052631576,42
Clc1cc(O)c(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.2075963888889428,0.7924036111110573,1.0,9
COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.631578947368421,0.631578947368421,6
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,,0,0.47531364883903804,0.15626529852938298,0.631578947368421,4
CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,,1,0.0,0.5714285714285714,0.5714285714285714,2
ONC(=O)c1ccc2c(c1)cccc2,,1,0.2575280314520668,0.4424719685479331,0.7,131
ClC(C(=O)O)Cl,,,,,,0
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],,1,0.0,0.7916666666666666,0.7916666666666666,5
CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,,1,0.0,0.6333333333333333,0.6333333333333333,2
Sc1[nH]cnc2-c1ncn2,,1,0.0,1.0,1.0,2
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,,1,0.16049176201612989,0.3395082379838701,0.5,22
Nc1[nH]c(=O)c2c(n1)[nH]nn2,,0,0.4666666666666667,0.0,0.4666666666666667,3
COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,,1,0.0,0.8571428571428571,0.8571428571428571,3
CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,,0,1.0,0.0,1.0,9
O=NN1CCCCCCCCCCCC1,,1,0.0,1.0,1.0,9
CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,0.7222222222222222,0.0,0.7222222222222222,3
O=C1CCCCC1,,0,0.2777777777777778,0.0,0.2777777777777778,7
COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,,,,,,0
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,,0,1.0,0.0,1.0,13
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,,1,0.12985608731548237,0.2590328015734065,0.3888888888888889,26
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,6
Cc1cccc(c1N)C,,1,0.0,0.6666666666666666,0.6666666666666666,4
COC(=O)C(Cl)C,,0,0.23915050784856878,0.09418282548476455,0.3333333333333333,9
OC(=O)[C@H](CC[S@](=O)(=N)C)N,,0,0.7627116622589203,0.23728833774107974,1.0,25
O=C1N(OCC1(C)C)Cc1ccccc1Cl,,0,0.3125,0.0,0.3125,8
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.03723712861976119,0.8718537804711478,0.9090909090909091,101
OCCCCN(N=O)C,,1,0.0,0.5833333333333334,0.5833333333333334,5
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,0,0.5604965910247278,0.4395034089752722,1.0,4
COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,,0,0.7916666666666666,0.0,0.7916666666666666,3
Cc1cccnc1,,0,0.3141714725220885,0.18582852747791148,0.5,32
Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,,1,0.0,0.9230769230769231,0.9230769230769231,2
ClCc1ccc(cc1)OC(=O)C,,0,0.3964380896184656,0.14202344884307277,0.5384615384615384,30
CNC(=O)ON(C(=O)NC)C(=O)NC,,1,0.18165304268846505,0.43373157269615037,0.6153846153846154,10
O=CCC(CCC=C(C)C)C,,0,0.4285714285714286,0.0,0.42857142857142855,5
Fc1cnc2c(c1)ccc1c2cccc1,,1,0.3176132612458291,0.4516175079849401,0.7692307692307693,8
CC(C[C@@H]1NC(=O)CNC1=O)C,,0,1.0,0.0,1.0,13
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],,0,0.46496575034219945,0.4517009163244672,0.9166666666666666,61
FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,,0,0.48484848484848486,0.0,0.48484848484848486,3
c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,,1,0.44202531645569615,0.5579746835443038,1.0,4
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.3555811976193368,0.47775213571399655,0.8333333333333334,4
C=CC=C,,,,,0.4,1
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],,1,0.0873059866962306,0.6626940133037694,0.75,8
Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,,1,0.0,1.0,1.0,5
O=CC1=CC[C@H](CC1)C(=C)C,,0,1.0,0.0,1.0,8
O1C2C1C1N=NC2C2C1O2,,,,,,0
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],,0,0.875,0.0,0.875,3
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,,1,0.26666666666666666,0.7333333333333333,1.0,2
CN(C(=O)Cl)C,,,,,,0
ClC(=O)C(Cl)Cl,,,,,0.2222222222222222,1
OC(=O)C[C@@H](C(=O)O)C,,0,0.2857142857142857,0.2857142857142857,0.5714285714285714,2
CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,,1,0.14166091593041696,0.45833908406958296,0.6,29
ClOCl.[Cu+2],,0,0.25,0.0,0.25,2
OC1C=Cc2c(C1O)nccc2,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2
COC(=O)C1=C(C(OC1=O)C)c1ccccc1,,1,0.14669793065768208,0.20624324581290618,0.35294117647058826,4
CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],,1,0.45843828715365237,0.5415617128463476,1.0,3
[O-][N+](=O)c1cccc2c1csn2,,1,0.10272459054027863,0.4972754094597214,0.6,448
ClCCN(C(=O)NCC(=O)N)N=O,,1,0.020066633538533774,0.5132666997947996,0.5333333333333333,22
COc1nc2c(CBr)cccc2nc1OC,,1,0.1488126413402156,0.35118735865978445,0.5,19
ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,2
CNc1nc(C)c(c(n1)O)C,,0,0.5714285714285714,0.0,0.5714285714285714,2
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,,1,0.16289948847986707,0.5678697422893637,0.7307692307692307,4
CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,1.0,0.0,1.0,5
ONc1ncnc2c1ncn2Cc1ccccc1,,1,0.0,0.5882352941176471,0.5882352941176471,2
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,,1,0.39622641509433965,0.6037735849056604,1.0,2
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,,1,0.14729434250926665,0.8527056574907333,1.0,26
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,,1,0.0,0.5555555555555556,0.5555555555555556,2
Nc1cccc(n1)N,,1,0.14981142617684035,0.35018857382315965,0.5,5
Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,,1,0.11722667472601588,0.1555005980012568,0.2727272727272727,5
OC(=O)C[C@@H](C(=O)O)Cl,,0,0.3507645701096364,0.024235429890363532,0.375,13
ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,,0,0.5833333333333333,0.41666666666666663,1.0,2
Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.03238653485083794,0.6818991794348764,0.7142857142857143,42
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.21075299327621239,0.48155469903147996,0.6923076923076923,16
N#N=NCCC(C(=O)O)N,,0,0.2919349608223692,0.2535195846321762,0.5454545454545454,38
O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,1.0,0.0,1.0,7
ClCCN(P1(=O)OCCC(=O)N1)CCCl,,,,,,0
CC(=C)C(=O)O,,0,0.2695035460992908,0.06382978723404255,0.3333333333333333,5
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,,0,0.8,0.0,0.8,3
CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,,1,0.13352601156069366,0.5135328119687181,0.6470588235294118,5
Fc1ccc2c(c1)nccc2,,1,0.0,0.7500000000000001,0.75,5
CN(CCN(C)C)C,,0,0.3425720620842573,0.1574279379157428,0.5,12
O=Cc1cccc(c1)[N+](=O)[O-],,1,0.06957718480006117,0.7486046333817571,0.8181818181818182,11
CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.6842105263157895,0.0,0.6842105263157895,3
ClCCSCCCl,,1,0.0,0.4444444444444444,0.4444444444444444,8
Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0804841816625784,0.9195158183374217,1.0,47
[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.02142403431824516,0.8952426323484215,0.9166666666666666,85
Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,,1,0.18878761393432386,0.811212386065676,1.0,5
ClCCN(C(=O)NCc1cnc(nc1N)C)N=O,,1,0.055293383223040955,0.344706616776959,0.4,11
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],,1,0.03697579691637205,0.9630242030836279,1.0,89
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,,1,0.11426633348546054,0.8857336665145394,1.0,9
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,,0,0.56,0.0,0.56,2
CCCCCCCCCCCCCCCCCCN,,0,0.84,0.15999999999999998,1.0,5
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],,0,0.5945945945945946,0.4054054054054054,1.0,3
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,,1,0.13189565881716298,0.13281022353577823,0.2647058823529412,8
Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,,0,0.2096725678491238,0.15396379578723984,0.36363636363636365,16
Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,,1,0.14841430280148118,0.8515856971985188,1.0,30
ONc1ccc(cc1)/N=N/c1ccccc1,,1,0.0,1.0,1.0,2
Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],,1,0.2096824917318387,0.45698417493482796,0.6666666666666666,55
Nc1ccc2c(n1)cccc2,,1,0.16950502635632145,0.413828306977012,0.5833333333333334,164
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,,0,0.6619718309859155,0.33802816901408456,1.0,4
Nc1ccc(c(c1)Cl)C.Cl,,1,0.22563183619106852,0.6743681638089314,0.9,130
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,,1,0.0,0.9444444444444443,0.9444444444444444,7
Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,,0,0.5298528186614829,0.1624548736462094,0.6923076923076923,4
C1CNCCO1,,0,0.21902017291066278,0.11431316042267049,0.3333333333333333,5
OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,,0,0.2242549315550536,0.09574506844494642,0.32,22
CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,,,,,,0
CC(=C)C1CCC2(C(C1)O2)C,,0,0.25,0.0,0.25,2
CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,,0,0.4155701142322082,0.08442988576779183,0.5,20
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,4
CBr,,,,,,0
CC(=O)Cl,,1,0.0,0.25,0.25,2
Nc1ccc2c(c1)oc(=O)cc2C,,0,0.6470588235294118,0.0,0.6470588235294118,2
Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,,1,0.10202589628621458,0.6672048729445547,0.7692307692307693,36
NC1CCCCC1,,0,0.8,0.0,0.8,3
Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,,0,0.3327492261892877,0.08391744047737904,0.4166666666666667,102
O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,,0,0.3995560488346282,0.18867924528301885,0.5882352941176471,3
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,,0,1.0,0.0,1.0,2
O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,,1,0.16211460412665676,0.5301930881810355,0.6923076923076923,5
Clc1ccc2c(c1)nc([nH]2)C,,0,0.287130131020658,0.11286986897934208,0.4,55
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.18430602714273356,0.8156939728572665,1.0,18
O=C(Nc1ccccc1)Nc1ccccc1,,0,0.4252660545389898,0.13028950101656578,0.5555555555555556,57
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,,0,0.9705882352941176,0.0,0.9705882352941176,5
COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,,1,0.06675175793733111,0.2665815753960022,0.3333333333333333,41
CC(CCOC(=O)/C=C\c1ccccc1)C,,0,0.3493652818821218,0.08813471811787822,0.4375,43
CCNc1nc(NC(C)C)nc(n1)Cl,,0,0.7272727272727272,0.0,0.7272727272727273,5
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,,1,0.2901232102327461,0.4598767897672539,0.75,7
CCc1ccnc2c1cccc2,,1,0.29629629629629634,0.31908831908831914,0.6153846153846154,2
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.17307692307692307,0.8269230769230769,1.0,5
Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1,,,,,,0
O=c1[nH]c(=O)[nH]c(=O)[nH]1,,0,0.6,0.0,0.6,3
OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,,1,0.0,1.0,1.0,2
CC(=O)Nc1cccc2c1-c1ccccc1C2,,0,0.3985426728197824,0.3347906605135509,0.7333333333333333,7
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.16250209759613513,0.8374979024038649,1.0,21
O=NN(C(=O)N)CCC[C@H](C(=O)O)N,,1,0.1699816422082769,0.3633516911250564,0.5333333333333333,28
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,,1,0.2293567262269616,0.6373099404397051,0.8666666666666667,8
OC(=O)c1ccccc1.[Na+],,0,0.8333333333333335,0.0,0.8333333333333334,4
Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,,1,0.09757558099174435,0.3309958475796842,0.42857142857142855,172
NC(=O)N/N=C/C(=O)O,,0,0.1111111111111111,0.1111111111111111,0.2222222222222222,2
CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,,0,0.6224557775170663,0.15027149521020644,0.7727272727272727,9
Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,,0,0.3383059612344184,0.16169403876558164,0.5,25
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,,1,0.0,0.9090909090909092,0.9090909090909091,36
N#Cc1ccccc1[N+](=O)[O-],,1,0.0,0.6153846153846154,0.6153846153846154,2
CCOS(=O)(=O)OCC,,1,0.0,0.42857142857142855,0.42857142857142855,4
O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,,1,0.23033845650752124,0.4060251798561151,0.6363636363636364,3
OC(=O)c1cc(O)c(c(c1)O)O,,0,0.3064340703224882,0.0935659296775118,0.4,41
[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,,1,0.0,0.6666666666666666,0.6666666666666666,11
Nc1sc2c(n1)cc(c(c2)C)C,,1,0.20426322323053595,0.2572752383079256,0.46153846153846156,10
CCN(C(=S)SCC(=C)Cl)CC,,0,0.3333333333333333,0.0,0.3333333333333333,2
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,,0,0.33702896274506056,0.03139208988651836,0.3684210526315789,11
COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,,0,0.36921067236091965,0.09745599430574704,0.4666666666666667,10
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,,0,0.75,0.0,0.75,7
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6,0.6,5
O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,,,,,,0
CN1CN(C)CSC1=S,,,,,,0
CCCCCCCCCCCC(=O)C,,0,0.5041424633956418,0.051413092159913736,0.5555555555555556,117
O=Cc1ccc(cc1)C,,0,0.2870747377401046,0.21292526225989544,0.5,134
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,,1,0.15992749419938257,0.8400725058006174,1.0,21
Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,,1,0.16428101084465155,0.23571898915534847,0.4,80
Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,,1,0.18580010481559114,0.35965444063895424,0.5454545454545454,82
COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,,0,0.4403436159816426,0.22632305068502398,0.6666666666666666,30
COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,,0,0.7297297297297297,0.0,0.7297297297297297,2
NCCNCCN,,1,0.3414634146341463,0.6585365853658536,1.0,5
Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,,1,0.14286995580916734,0.7032838903446789,0.8461538461538461,11
CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,,0,0.5649479901051506,0.15505200989484924,0.72,9
Clc1cc(Cl)c(c(c1)Cl)N,,1,0.2765809381973319,0.27897461735822365,0.5555555555555556,56
CCCC(=C)C=O,,1,0.301092115570711,0.3655745510959556,0.6666666666666666,9
[O-][N+](=O)[C@@H](CO)C,,0,0.318211966284372,0.181788033715628,0.5,9
O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,,0,0.21342318223177767,0.09092464385517889,0.30434782608695654,16
ON=C1CCCCC1,,,,,0.2222222222222222,1
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,,1,0.0,0.8,0.8,7
Brc1ccc2c(c1)C=CC1C2CCCC1,,0,0.341869784589983,0.28313021541001704,0.625,7
N/N=c/1\sc2c(n1C)cccc2,,0,0.5456960990422798,0.37097056762438674,0.9166666666666666,9
CCCC[C@H]1CO1,,0,0.8115942028985507,0.18840579710144928,1.0,11
c1cc(OC[C@H]2CO2)c2c(c1)cns2,,1,0.0,0.5789473684210527,0.5789473684210527,3
Oc1ccc(c(c1Cl)Cl)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,2
CC(=O)NO,,1,0.12802409099232911,0.15769019472195658,0.2857142857142857,7
CCc1c2ccc3c(c2cc2c1cccc2)cccc3,,0,0.5567995820999477,0.3432004179000522,0.9,9
CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,,0,0.5992101320985973,0.4007898679014027,1.0,9
O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],,1,0.05117417742010224,0.8059686797227549,0.8571428571428571,51
O=C1COC(=C1O)C,,1,0.08875739644970415,0.2958579881656805,0.38461538461538464,3
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.06561485301854215,0.6712272522446158,0.7368421052631579,24
CS(=O)C,,,,,,0
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.03609744063088852,0.9639025593691115,1.0,25
CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,,1,0.19867145010758608,0.3802759183134665,0.5789473684210527,59
CN(C(=S)SNCCNSC(=S)N(C)C)C,,,,,0.3333333333333333,1
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,,0,0.5247058227219433,0.16279417727805667,0.6875,6
OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O,,0,0.44009033445621126,0.1999096655437888,0.64,39
Nc1ccc(cc1)c1ccccc1,,1,0.14377046732347312,0.7133723898193839,0.8571428571428571,24
O=CN(N=O)C,,1,0.06297709923664123,0.38146734520780323,0.4444444444444444,7
N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,,1,0.0,0.6190476190476191,0.6190476190476191,2
OO[C@@H]1CCCc2c1cccc2,,0,0.25139597459390056,0.24860402540609944,0.5,27
[O-][N+](=O)c1ccc2c3c1cccc3C=C2,,1,0.051207022677395755,0.6154596439892708,0.6666666666666666,14
Nc1cc2ccccc2cc1N,,1,0.0,0.7142857142857143,0.7142857142857143,11
Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,,0,0.36363636363636365,0.0,0.36363636363636365,5
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,,0,1.0,0.0,1.0,5
OCc1cccc(c1)Oc1ccccc1,,0,0.3556217442764601,0.1999338112790955,0.5555555555555556,117
CN(C(=S)N(C)C)C,,,,,0.42857142857142855,1
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,,1,0.12758599681142838,0.8724140031885715,1.0,7
O=NN(C(=O)Oc1ccccc1OC(C)C)C,,1,0.13962237942061903,0.38978938528526336,0.5294117647058824,11
CC(NCC(c1ccc2c(c1)cccc2)O)C,,1,0.14279533163764663,0.3572046683623534,0.5,263
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,,0,0.85,0.0,0.85,2
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.5714285714285714,0.0,0.5714285714285714,4
OC(=O)/C=C/C(=O)O,,0,1.0,0.0,1.0,3
[O-][N+](=O)c1c(C)cccc1C,,1,0.0,0.6363636363636364,0.6363636363636364,4
Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.75,0.75,7
Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.5668194494867816,0.18318055051321824,0.75,13
CCCCOC(=O)C(=C)C,,0,0.8370299661219982,0.07206094296891084,0.9090909090909091,9
Nc1ccc(cc1)Br,,1,0.1449878366756294,0.3550121633243706,0.5,172
Oc1ccc(nn1)O,,,,,,0
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.0,0.6,0.6,3
Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,,1,0.10064806827951504,0.4549074872760405,0.5555555555555556,194
C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,,0,0.4585798816568047,0.16642011834319526,0.625,4
[O-]P(=O)([O-])[O-].[Fe+3],,,,,,0
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,,1,0.0,0.7777777777777778,0.7777777777777778,13
COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,,0,0.24937932456053127,0.03633496115375443,0.2857142857142857,15
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,,1,0.0,0.6111111111111112,0.6111111111111112,3
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,,0,0.2705097224484349,0.22949027755156504,0.5,38
Nc1nc2c(n1C)ccc1c2nccc1,,1,0.10250867409035588,0.6474913259096441,0.75,8
Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,,1,0.16035067873303166,0.5319570135746606,0.6923076923076923,5
CC(COS(=O)(=O)c1ccc(cc1)C)C,,1,0.0,0.6666666666666666,0.6666666666666666,3
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,,0,1.0,0.0,1.0,3
N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,,0,0.9473684210526315,0.0,0.9473684210526315,4
ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.10939306676045811,0.890606933239542,1.0,30
COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,1.0,1.0,10
N=c1nc[nH][nH]1,,,,,0.2857142857142857,1
O=c1nc[nH]c2c1cccc2,,1,0.33449895023485143,0.6655010497651487,1.0,111
OC(=O)c1cccc(c1Cl)Cl,,0,0.7,0.0,0.7,2
Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,,1,0.08785643509853572,0.9121435649014642,1.0,31
CSC(/C=N\O)(C)C,,0,0.8761061946902655,0.12389380530973451,1.0,4
ClCC(=O)N(c1snc2c1cccc2)C,,0,0.3531043735667762,0.33439562643322374,0.6875,4
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,,0,0.44739896323133027,0.12402960819724124,0.5714285714285714,68
NCC(=O)Nc1ccccc1.Cl,,0,0.4641528606605673,0.4247360282283216,0.8888888888888888,83
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,,1,0.0,1.0,1.0,2
CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,,1,0.0,0.7083333333333334,0.7083333333333334,9
BrCCC(Br)Br,,1,0.12848484848484845,0.20484848484848484,0.3333333333333333,8
[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,,0,0.6521739130434783,0.3478260869565218,1.0,2
ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,,0,0.5263157894736842,0.0,0.5263157894736842,4
ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,,1,0.0,0.5625,0.5625,11
CC(=O)N(c1ccc(cc1)c1ccccc1)O,,1,0.28952799121844125,0.5104720087815587,0.8,11
CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,,1,0.0,0.6111111111111112,0.6111111111111112,2
N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,,0,0.43478260869565216,0.0,0.43478260869565216,3
CCN(CC)CC,,0,0.38235294117647056,0.11764705882352942,0.5,9
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.09170036848466646,0.9082996315153335,1.0,33
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9523809523809523,0.9523809523809523,5
CNC(=O)Nc1ccc(cc1)C(C)C,,0,0.4167296748776315,0.19865494050698398,0.6153846153846154,3
CCN/N=N/CC,,,,,1.0,1
BrC[C@H](Br)C,,1,0.08278785125023073,0.41721214874976925,0.5,18
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],,1,0.08814858490566038,0.9118514150943396,1.0,10
C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,,0,0.6896551724137931,0.0,0.6896551724137931,4
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,,0,0.46721154330370723,0.18496236973977095,0.6521739130434783,30
COc1c2cccc(c2nc2c1cco2)O,,1,0.29010690333054967,0.5334225084341562,0.8235294117647058,8
COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],,1,0.40925589836660625,0.5907441016333939,1.0,4
Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,,,,,0.7619047619047619,1
CSCCC(C(=O)O)N,,0,0.37308555652593767,0.17236898892860777,0.5454545454545454,33
CC(=O)N(c1ccc2c(c1)cccc2)O,,1,0.12304312002197199,0.6042296072507553,0.7272727272727273,7
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,,1,0.0,0.7407407407407407,0.7407407407407407,5
Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.13517048225159106,0.864829517748409,1.0,22
[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,,1,0.1925672569463599,0.7518771874980845,0.9444444444444444,5
OCCCBr,,0,0.20214592274678114,0.17285407725321889,0.375,27
NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.26666666666666666,0.0,0.26666666666666666,5
c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,,1,0.0,0.8,0.8,7
ClCC(=O)Nc1snc2c1cc(Cl)cc2,,1,0.3579094727018199,0.4067964096511213,0.7647058823529411,6
N#Cc1ccc(cc1)C1(C)OC1,,1,0.0,1.0,1.0,3
CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,,1,0.3658126837463251,0.634187316253675,1.0,9
C=COc1ccc(cc1)[N+](=O)[O-],,1,0.08812374480372412,0.41187625519627585,0.5,486
CC(=O)N(c1ccccc1C)O,,0,0.6153846153846154,0.0,0.6153846153846154,2
COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,,1,0.13210529644754546,0.36789470355245457,0.5,213
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,,0,0.9386492883915025,0.06135071160849748,1.0,15
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,,1,0.07681390178000379,0.2089003839342819,0.2857142857142857,19
[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.06643305276559311,0.5806257707638187,0.6470588235294118,308
CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,12
c1ccc(cc1)c1ccccc1OCC1CO1,,1,0.0,1.0,1.0,9
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,,1,0.0,0.9375,0.9375,7
Nc1ccc2c(c1)nc(c(n2)C)C,,1,0.0,0.6,0.6,3
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,,1,0.0,1.0,1.0,2
Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,,1,0.0,1.0,1.0,4
CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,,0,0.8124999999999999,0.0,0.8125,2
OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.7234042553191489,0.2765957446808511,1.0,3
COc1ccccc1c1ccccc1,,1,0.14367145158443,0.35632854841557005,0.5,407
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,,1,0.20120277309117396,0.2603356884472876,0.46153846153846156,67
COc1cc(OC)c2c(c1)OC1C2C2OC2O1,,1,0.1902043655775825,0.23287255749934055,0.4230769230769231,11
ClCl,,,,,,0
O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,,0,1.0,0.0,1.0,3
c1cc(OCC2CO2)c2c(c1)cns2,,1,0.0,0.5789473684210527,0.5789473684210527,3
O=NN(Cc1ccc(cc1)C(=O)O)C,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2
CC(OC)CCO,,0,0.3192007797270955,0.09746588693957114,0.4166666666666667,11
Oc1ccccc1O,,1,0.34285714285714286,0.45714285714285724,0.8,2
NNc1ccc(cc1)[N+](=O)[O-],,1,0.14965259219668625,0.48671104416695005,0.6363636363636364,4
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,,0,0.49285104873899477,0.1571489512610052,0.65,20
O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,,0,0.6741694980915754,0.22826952629866853,0.9024390243902439,4
NC(C(=O)O)CSC(C(Cl)F)(F)F,,0,0.26402623385891294,0.2359737661410871,0.5,21
COC(=O)CCCCC(=O)OC,,0,0.7142857142857143,0.0,0.7142857142857143,3
CCCCN(CCCC)N,,0,0.31313428617419914,0.061865713825800826,0.375,29
Nc1cc(Cl)c(c(c1)Cl)N,,1,0.1542413457383132,0.3457586542616868,0.5,44
OC(=O)c1cc(ccc1N)S(=O)(=O)O,,0,0.34243431775991,0.1960272207016285,0.5384615384615384,61
CCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.6875,0.6875,7
O=NN1CCSC1C(C(C(C(O)C)O)O)O,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,2
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,,0,0.6363636363636364,0.0,0.6363636363636364,2
CC=O,,,,,,0
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,,1,0.03244632058904424,0.9675536794109557,1.0,103
CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,,0,0.8962279971582678,0.10377200284173199,1.0,7
Cc1cc(C)c(c(c1)C)C,,0,0.6666666666666666,0.0,0.6666666666666666,4
CN(Cc1ccccc1)C,,0,0.206575893547888,0.15706047008847565,0.36363636363636365,40
C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.22686132216742474,0.2017101064040038,0.42857142857142855,13
O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,,1,0.1125809175344779,0.62426118772868,0.7368421052631579,6
NC(=O)O[C@H]1CO1,,1,0.20408163265306123,0.7959183673469388,1.0,3
C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,,0,1.0,0.0,1.0,6
ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,,1,0.06937307297019528,0.5556269270298048,0.625,8
[Al]#P,,,,,,0
Nc1ccc(cc1)Cc1ccc(cc1)N,,1,0.0,0.8571428571428571,0.8571428571428571,2
OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.27244373776908026,0.6275562622309198,0.9,13
Clc1ccc(cc1)C(Cl)(Cl)Cl,,0,0.47592039726265495,0.19074626940401165,0.6666666666666666,98
CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,1.0,1.0,4
OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,,1,0.0,1.0,1.0,2
Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,,1,0.0,1.0,1.0,7
COC1=CC=CC=CC1,,,,,0.21428571428571427,1
CC(=O)ON(c1ccccc1C)C(=O)C,,1,0.0,0.5882352941176471,0.5882352941176471,2
[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],,1,0.38090775272371663,0.41909224727628347,0.8,9
[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],,1,0.029908165860974882,0.8867585008056917,0.9166666666666666,65
CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,,1,0.2187341772151899,0.4212658227848102,0.64,3
[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],,1,0.03926986413995185,0.6107301358600482,0.65,144
CCSC(=O)N1CCCCCC1,,0,0.6363636363636364,0.0,0.6363636363636364,2
[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,,1,0.04531137146541374,0.5946886285345863,0.64,89
O=N#Cc1cc(C)cc(c1)C#N=O,,0,0.2222222222222222,0.0,0.2222222222222222,2
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,,1,0.18724921979491752,0.38417935163365396,0.5714285714285714,3
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.3700440528634361,0.629955947136564,1.0,5
CCBr,,,,,0.25,1
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],,1,0.03697579691637205,0.9630242030836279,1.0,89
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,,1,0.28614864864864864,0.40135135135135136,0.6875,5
CCCCc1c(=O)nc([nH]c1C)NCC,,0,0.4782608695652174,0.0,0.4782608695652174,2
CCN([N+](=NO)[O-])CC,,,,,,0
Nc1ccccc1C(F)(F)F,,1,0.1733275864584962,0.3721269589960493,0.5454545454545454,154
C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,,,,,,0
OC(=O)C1(N)CCCC1,,1,0.11764705882352941,0.1323529411764706,0.25,2
c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,,1,0.0,0.8333333333333334,0.8333333333333334,9
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,,0,0.7272727272727273,0.0,0.7272727272727273,5
CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C,,1,0.0906741289847365,0.7858690808918068,0.8765432098765432,10
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,,0,0.516057121130278,0.4283873233141664,0.9444444444444444,12
C=CC(=O)N1CCN(CC1)c1ccccc1,,1,0.16625021540582455,0.16708311792750874,0.3333333333333333,10
Nc1sc2c(n1)C1CCCNC1CC2,,,,,,0
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,,1,0.0,0.7142857142857143,0.7142857142857143,4
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,,1,0.0,0.7222222222222222,0.7222222222222222,13
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.5833333333333334,0.0,0.5833333333333334,4
OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],,1,0.0,0.7142857142857143,0.7142857142857143,5
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,,0.7714285714285715,1
Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,,1,0.3766567631518084,0.6233432368481916,1.0,10
OC(=O)Cc1cccc(c1)[N+](=O)[O-],,0,0.43280182232346237,0.4005315110098709,0.8333333333333334,7
[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.01707835618632174,0.8920125529045873,0.9090909090909091,61
C=CS(=O)(=O)C,,,,,,0
Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,,0,0.8421052631578948,0.0,0.8421052631578947,2
NCCS(=O)(=O)O,,0,0.4444444444444444,0.0,0.4444444444444444,3
COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,,,,,1.0,1
COc1nsc2c1ccc(c2)OCC1CO1,,1,0.0,1.0,1.0,6
CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,,0,0.2984859706701057,0.2681806959965609,0.5666666666666667,7
C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,,,,,0.23076923076923078,1
ClC(=C1OC(=O)C(=C1)Cl)Cl,,1,0.0,0.5,0.5,2
CC1(C)C2CC3C(C1C2)(C)O3,,0,0.5384615384615384,0.0,0.5384615384615384,2
ClCc1ccccc1,,0,0.8,0.0,0.8,3
BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.7058823529411765,0.7058823529411765,2
N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,,0,0.3188593949229165,0.08114060507708358,0.4,4
CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,,1,0.2556063525875647,0.7443936474124353,1.0,9
CCCC[C@H](CNC[C@@H](CCCC)CC)CC,,0,0.5116994526336242,0.04385610292193131,0.5555555555555556,115
CCCCN(C[C@@H](CC)O)N=O,,1,0.0,0.7142857142857143,0.7142857142857143,9
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,,1,0.23584589251223695,0.5141541074877631,0.75,8
CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,,0,0.5384615384615384,0.0,0.5384615384615384,2
CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,,1,0.0,0.6875,0.6875,3
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,,1,0.15556307259861035,0.3944369274013897,0.55,27
COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,,1,0.2553244738889328,0.2780088594444005,0.5333333333333333,85
CNC1Cc2cccc3c2c(C1)ccc3,,1,0.24880382775119617,0.6602870813397129,0.9090909090909091,3
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,,0,0.4525994919159117,0.04740050808408832,0.5,43
Nc1cccc2c1-c1ccccc1C2,,1,0.20606060606060606,0.4606060606060606,0.6666666666666666,6
COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,,1,0.17096336499321574,0.5349189879479608,0.7058823529411765,4
COc1cc(OC)nc(n1)N,,0,0.4,0.0,0.4,10
CC(C(C)(C)C)OP(=O)(Cl)C,,0,1.0,0.0,1.0,2
CC(CCON=O)C,,1,0.052681992337164744,0.39176245210727967,0.4444444444444444,5
CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,,0,0.25,0.0,0.25,5
Cc1ccc(cc1)Br,,0,0.2492594455199377,0.19518499892450675,0.4444444444444444,146
C1CCC2C(C1)c1ccccc1CC2,,0,0.3786546488754631,0.08801201779120361,0.4666666666666667,26
CCOC(=O)C(C(=O)C)Cl,,0,0.7892919015314555,0.21070809846854455,1.0,30
CC(=O)Nc1cccc(c1)N,,1,0.3012216183388648,0.5169601998429535,0.8181818181818182,8
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,,0,0.5161290322580645,0.0,0.5161290322580645,5
Nc1cnn(c(=O)c1Cl)c1ccccc1,,0,0.23952755859646832,0.16047244140353167,0.4,16
OC(=O)Cc1c[nH]c2c1cccc2,,0,0.6,0.0,0.6,2
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],,1,0.031940320104933646,0.9680596798950664,1.0,89
CN(C#N)N=O,,,,,0.4444444444444444,1
COc1cc(CCC(=O)C)ccc1O,,0,0.6,0.0,0.6,2
O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,,0,0.8038575859043319,0.1961424140956681,1.0,41
CC(COC(=O)C(=C)C#N)C,,0,0.4584556006333825,0.12487773269995088,0.5833333333333334,6
NNC(=O)CNc1ccc2c(c1)cccc2,,1,0.056604722491736106,0.30053813465112106,0.35714285714285715,132
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,,1,0.14729434250926665,0.8527056574907333,1.0,26
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],,0,0.5775920874471985,0.37695336709825605,0.9545454545454546,8
Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,,1,0.0,0.5999999999999999,0.6,3
OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,,0,0.7081283691094924,0.29187163089050755,1.0,18
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,,0,1.0,0.0,1.0,5
Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,,1,0.342038992493295,0.657961007506705,1.0,17
Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.8,0.8,14
O=c1[nH][nH]c(=O)c2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2
c1ccco1,,0,0.19624060150375935,0.08947368421052632,0.2857142857142857,6
Nc1ccccc1c1ccccc1,,1,0.08647555942387064,0.9135244405761295,1.0,20
Oc1ccc2c(c1)OCO2,,0,0.3314834397447462,0.16851656025525374,0.5,96
Nc1ccc2c(c1)cc1c(n2)cccc1,,1,0.049928424286861485,0.7834049090464718,0.8333333333333334,15
Nc1cccc2c1ccc1c2cccc1,,1,0.0384508683349054,0.8365491316650946,0.875,19
COC(CC(=O)C)(C)C,,0,0.5,0.0,0.5,8
OCCN(C(=O)OCC)N=O,,1,0.0,0.6153846153846154,0.6153846153846154,4
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,,1,0.0,1.0,1.0,29
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,,0,0.5252912840993381,0.18304204923399528,0.7083333333333334,18
CC(=C)[C@@H]1CC=C([C@H](C1)O)C,,0,0.5333333333333333,0.0,0.5333333333333333,15
[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,,1,0.0,1.0,1.0,5
CC(=O)C(=O)C,,0,0.30965909090909094,0.1903409090909091,0.5,10
O=S1CCOC(=C1C(=O)N)C,,,,,,0
O=NN1CCCN(CC1)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,2
C[C@@]1(CO1)[C@H]1CO1,,1,0.13215746421267893,0.8678425357873211,1.0,12
[O-][N+](=O)c1ccccc1C,,1,0.21777194057893118,0.5095007866937962,0.7272727272727273,25
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,,1,0.1391277624538641,0.8608722375461358,1.0,33
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O,,0,1.0,0.0,1.0,3
OCC(CO)(CO)CO,,0,0.23210912906610706,0.16789087093389296,0.4,7
O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,50
COc1cc(CNC(=O)[C@H](Br)C)ccc1O,,1,0.0,1.0,1.0,8
Cc1cc(C)c2c(c1)c1ccccc1cc2,,1,0.18790311932606846,0.7120968806739316,0.9,40
Cc1ccc(cc1)[N+]#N,,1,0.3366026731047317,0.36339732689526827,0.7,103
OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,,0,0.2777777777777778,0.2777777777777778,0.5555555555555556,2
OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.07268618831472376,0.7454956298670944,0.8181818181818182,21
NC(=O)Nc1ccc(cc1)C,,0,0.4012653741982382,0.1820679591350952,0.5833333333333334,82
C/C=C/C=C/C(=O)O.[K+],,0,0.6704213346322455,0.20457866536775451,0.875,7
OOC(N=NC)(C)C,,0,0.2619047619047619,0.23809523809523808,0.5,2
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,,0,0.8636363636363636,0.0,0.8636363636363636,5
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,,0,0.8093385214007781,0.19066147859922178,1.0,4
BrC(C(Br)Br)Br,,,,,0.25,1
Cc1cccc(c1)Br,,0,0.259855182710285,0.240144817289715,0.5,181
CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,,1,0.0,1.0,1.0,9
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,,0,0.8008009751001218,0.1991990248998781,1.0,8
O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,0,0.5233935675943886,0.4766064324056114,1.0,11
OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,,0,0.7643386358324292,0.08566136416757086,0.85,18
CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,,1,0.0,0.7272727272727273,0.7272727272727273,2
Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,,1,0.18954182476370343,0.6104581752362966,0.8,13
OCc1occ(c(=O)c1)O,,1,0.1652892561983471,0.19185360094451,0.35714285714285715,2
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7894736842105263,0.7894736842105263,2
S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.2978723404255319,0.36879432624113473,0.6666666666666666,2
OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,,0,0.5122405330433665,0.15442613362330018,0.6666666666666666,39
O=Nc1ccc2c(c1)cccc2,,1,0.0,1.0,1.0,5
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,,1,0.12903225806451613,0.23938879456706283,0.3684210526315789,3
Clc1ccc(cc1N)C(F)(F)F,,0,0.5714285714285714,0.0,0.5714285714285714,2
CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,,0,0.4762516491378206,0.05316011556806176,0.5294117647058824,67
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,,0,0.8163265306122449,0.0,0.8163265306122449,3
Oc1ccc2c(n1)cccc2,,1,0.0,0.5384615384615384,0.5384615384615384,2
O=CC(=O)C,,1,0.12121212121212122,0.12878787878787878,0.25,4
Cc1ccc(cc1)C(N)C,,0,0.1924311513407965,0.18256884865920345,0.375,101
OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,,1,0.10788682629815255,0.3563988879875618,0.4642857142857143,42
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,0,0.241924973033173,0.22866326226094463,0.47058823529411764,9
Cc1cc(N)c(cc1Cl)S(=O)(=O)O,,0,0.45308049177448034,0.26120522251123396,0.7142857142857143,28
Clc1nncc2c1cncc2,,0,0.6923076923076923,0.0,0.6923076923076923,2
NCCNCCNCCN,,1,0.3414634146341463,0.6585365853658536,1.0,5
CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5
CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,,1,0.0,0.7222222222222222,0.7222222222222222,6
Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.23280810445288724,0.5671918955471128,0.8,12
O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,0,0.5776962502845562,0.42230374971544377,1.0,12
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,,0,1.0,0.0,1.0,2
OCCN=N#N,,1,0.0,0.4,0.4,14
c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,,0,0.45579450418160095,0.3219832735961768,0.7777777777777778,3
Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.888888888888889,0.8888888888888888,21
CC(=O)/C=C/C1=C(C)CCCC1(C)C,,1,0.4721311475409837,0.5278688524590165,1.0,3
COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,,0,0.2727272727272727,0.0,0.2727272727272727,6
CCCC[C@H](COCCCN)CC,,0,0.44613850539163236,0.05386149460836762,0.5,64
Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,,1,0.27268784417837477,0.36367579218526164,0.6363636363636364,7
CCCCCCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,7
CCOc1ccccc1C(=O)N,,0,0.3184960545084066,0.21996548395313187,0.5384615384615384,35
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,,1,0.0,0.7407407407407407,0.7407407407407407,2
ClC(c1ccccc1)C(=O)NCc1ccccc1,,1,0.32740672603080206,0.6725932739691979,1.0,33
CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,,0,0.2442273704322904,0.16486353865861864,0.4090909090909091,8
O1CCN(CC1)Sc1nc2c(s1)cccc2,,0,0.34680400337244954,0.11986266329421708,0.4666666666666667,8
c1cnc2c(c1)C1OC1C=C2,,0,0.3555555555555555,0.17777777777777776,0.5333333333333333,3
CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,,1,0.12647217197320926,0.8735278280267907,1.0,31
OC(=O)CC[C@@H](C(=O)O)N.[K+].O,,0,0.8888888888888888,0.0,0.8888888888888888,4
ClCc1cccc(c1)CCl,,0,0.6666666666666666,0.0,0.6666666666666666,2
OC(=O)/C=C\C1C(C1(C)C)C(=O)O,,0,0.46153846153846156,0.0,0.46153846153846156,5
CCCCN(CCCCO)N=O,,1,0.0,0.9090909090909091,0.9090909090909091,11
CCNc1nc(NCC)nc(n1)Cl,,0,0.8000000000000002,0.0,0.8,8
C=CCCCC[C@@H]1OC1,,1,0.0,0.6,0.6,3
CC(=O)/C=C\c1ccc2c(c1)OCO2,,1,0.48148148148148157,0.5185185185185186,1.0,3
OC/C=C/Cl,,1,0.07619047619047618,0.2095238095238095,0.2857142857142857,4
OCc1cc2ccccc2c2c1c1ccccc1cc2,,0,0.4580873671782763,0.3600944510035419,0.8181818181818182,8
Cl/C=C(\C(Cl)Cl)/Cl,,1,0.0,1.0,1.0,3
CCOc1nc(NC(=O)N)nc(n1)NC,,0,0.4631860580874068,0.036813941912593184,0.5,12
OCC[C@H](CCC=C(C)C)C,,0,1.0,0.0,1.0,7
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,,0,0.6521739130434783,0.0,0.6521739130434783,13
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,2
OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,,0,0.22385422566799248,0.09757434576057897,0.32142857142857145,6
OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],,1,0.05913047148349224,0.41145776381062543,0.47058823529411764,414
O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,,0,0.7142857142857143,0.0,0.7142857142857143,3
COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],,1,0.2887700534759358,0.7112299465240642,1.0,3
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,,1,0.34458246154838934,0.5304175384516107,0.875,11
COC(=O)C1=C(CC)[C@@H](OC1=O)C,,1,0.26993865030674846,0.7300613496932515,1.0,4
Fc1cc2cccnc2c2c1cccn2,,0,0.3003405221339387,0.29965947786606123,0.6,4
COCCOC(=O)c1ccccc1C(=O)OCCOC,,0,0.4531749592966483,0.04682504070335173,0.5,60
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,,1,0.11000000000000001,0.89,1.0,59
O=NN(c1ccccc1)COC(=O)C,,1,0.11626655575459319,0.2683488288607914,0.38461538461538464,26
CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,,0,0.967741935483871,0.0,0.967741935483871,3
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,,1,0.3584529505582137,0.6415470494417862,1.0,4
OS(=O)(=O)O.COc1ccc(cc1N)N,,1,0.0,0.75,0.75,3