path: root/models/mutagenicity-mp2d/crossvalidation/4/test/predictions

[O-][N+](=O)c1cccc2c1cccc2,,1,0.04864694022726902,0.9513530597727311,1.0,106
OCc1ccnc2c1cccc2,,1,0.29629629629629634,0.31908831908831914,0.6153846153846154,2
CN(c1nc(C)c(c(n1)O)C)C,,0,0.5714285714285714,0.0,0.5714285714285714,2
COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,1.0,1.0,11
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,,1,0.1812835542905821,0.28930468100353546,0.47058823529411764,17
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,,1,0.0,0.9428571428571427,0.9428571428571428,8
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,,1,0.0,0.7272727272727273,0.7272727272727273,2
BrCc1cccc(c1)[N+](=O)[O-],,1,0.35238667440125965,0.46579514378055853,0.8181818181818182,9
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.5789473684210527,0.5789473684210527,6
Cc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.07580509471420276,0.8130837941746861,0.8888888888888888,45
CC(=N)S,,,,,0.07692307692307693,0
CN1C=CN(C1/C=N/O)CCOCC#C,,0,0.4444444444444444,0.0,0.4444444444444444,7
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C,,1,0.0,0.5384615384615384,0.5384615384615384,2
N#N=Nc1nc2c([nH]1)cccc2,,1,0.16934109839755773,0.4139922349357757,0.5833333333333334,25
N1CCc2c(C1)cccc2,,0,0.19800412938747416,0.10199587061252581,0.3,9
COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,,0,0.7407407407407407,0.0,0.7407407407407407,3
Nc1ccc2c(n1)n1cccc(c1n2)C,,1,0.04239530006935182,0.5687158110417594,0.6111111111111112,9
COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,,1,0.05626674605537362,0.18511256428945397,0.2413793103448276,4
ClCCOP(OCCCl)OCCCl,,1,0.14858490566037735,0.22641509433962265,0.375,3
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,,1,0.18218986800049664,0.38923870342807476,0.5714285714285714,26
CCCCOP(=O)(OCCCC)OCCCC,,0,0.875,0.0,0.875,2
CN(N=O)C[C@@H](CO)O,,1,0.0,0.5833333333333334,0.5833333333333334,2
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,,1,0.0,0.6923076923076923,0.6923076923076923,4
[O-][N+](=O)c1ccc2c(c1)nc[nH]2,,1,0.14380825565912117,0.583464471613606,0.7272727272727273,5
Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,,1,0.0,0.6666666666666666,0.6666666666666666,3
O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,,,,,1.0,1
Nc1[nH]c(=O)c2c(n1)[nH]nn2,,0,0.4666666666666667,0.0,0.4666666666666667,4
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,,1,0.14742193080847876,0.6025780691915211,0.75,10
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,4
OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,,0,1.0,0.0,1.0,2
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,,0,0.6,0.0,0.6,2
[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,,1,0.13115007047306687,0.34253414005324895,0.47368421052631576,45
O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,,0,0.8225919857517202,0.17740801424827984,1.0,40
CSc1ccc(cc1)Cl,,0,0.31766193966187845,0.1368835148835761,0.45454545454545453,77
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,,0,0.75,0.0,0.75,4
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,,0,0.64,0.0,0.64,3
Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,,1,0.15046052005233868,0.8019204323286137,0.9523809523809523,13
[N-]=[N+]=NCCc1ccccc1,,1,0.17796383211773928,0.18567253151862437,0.36363636363636365,31
Oc1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.3839835023199863,0.41601649768001375,0.8,5
CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,,,,,0.34615384615384615,1
Nc1cc([N+](=O)[O-])c(cc1Cl)N,,1,0.0,0.6923076923076923,0.6923076923076923,8
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9230769230769231,0.9230769230769231,8
[O-][N+](=O)c1cccc(c1)C(F)(F)F,,0,0.3968586177383117,0.2185259976463036,0.6153846153846154,11
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,,1,0.3082191780821918,0.3840885142255005,0.6923076923076923,2
COc1cc(N)c(cc1N)[N+](=O)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,2
BrCc1ccccc1[N+](=O)[O-],,0,0.33236434108527135,0.250968992248062,0.5833333333333334,7
OC(=O)c1c(Cl)cccc1Cl,,0,0.5132646912190432,0.15340197544762355,0.6666666666666666,82
CC(C1CCC2(CC1)OC2)(C)C,,0,0.7629458289807493,0.23705417101925086,1.0,15
c1ncn[nH]1,,0,0.2229965156794425,0.0627177700348432,0.2857142857142857,5
Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,,1,0.1700208337779295,0.7299791662220704,0.9,59
CCCCN(CCCC)CCCC,,0,0.8333333333333334,0.0,0.8333333333333334,2
CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.23103776578863855,0.7689622342113615,1.0,12
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,1,0.2936653210649321,0.49204896464935366,0.7857142857142857,3
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0,,,,1.0,1
ICCc1ccc(cc1)OCc1ccccc1,,0,0.4078406110497775,0.137613934404768,0.5454545454545454,38
ClCCNC(=O)N(CCCl)N=O,,1,0.0,0.6923076923076923,0.6923076923076923,3
CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,,0,0.8571428571428571,0.0,0.8571428571428571,7
CC[C@@H](CN)O,,1,0.1691275167785235,0.2058724832214765,0.375,6
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,,0,0.7333333333333333,0.0,0.7333333333333333,2
O[C@@H](c1ccccc1)C#N,,0,0.5943559532192698,0.042007683144366405,0.6363636363636364,13
OC(=O)/C=C/c1ccc(c(c1)O)O,,0,0.7692307692307693,0.0,0.7692307692307693,3
Clc1cccc2c1cc1ccccc1c2,,1,0.0,0.8750000000000001,0.875,7
COc1ccc(cc1C(C)(C)C)O,,0,0.4839571566676683,0.1524064796959681,0.6363636363636364,83
OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,,0,0.46433045464119815,0.03566954535880182,0.5,24
CCCN(CCC)CCC,,0,0.42857142857142855,0.0,0.42857142857142855,8
O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,,1,0.11205947503566879,0.3424859795097857,0.45454545454545453,121
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,,0,0.883602164800764,0.11639783519923595,1.0,8
c1cccs1,,0,0.2857142857142857,0.0,0.2857142857142857,2
NNc1scc(n1)c1ccc(cc1)N,,1,0.07133028262103118,0.5536697173789688,0.625,59
CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,,1,0.18000308524500702,0.3989442831760456,0.5789473684210527,59
CCCCCCCCCC=C,,0,1.0,0.0,1.0,6
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,,1,0.1452805252786006,0.5213861413880662,0.6666666666666666,375
Sc1nc2c(s1)cccc2,,0,0.4219984890294966,0.044668177637170084,0.4666666666666667,7
N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.7777777777777779,0.7777777777777778,9
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.46153846153846156,0.0,0.46153846153846156,3
OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,,0,0.5190689555493158,0.4809310444506842,1.0,64
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,,0,0.2707250581895865,0.10427494181041355,0.375,5
NCCc1c[nH]cn1,,0,0.4,0.0,0.4,2
BrC(C1=C(Cl)C(=O)OC1)Br,,1,0.0,0.5,0.5,14
COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,,0,0.28617085549005966,0.2592836899644858,0.5454545454545454,34
Cc1ccc2c(c1)ccc1c2cccc1,,1,0.1625189269999644,0.8374810730000356,1.0,31
[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,,0,0.5714285714285715,0.4285714285714286,1.0,3
Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,,1,0.0,0.7499999999999999,0.75,11
OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],,1,0.0,0.53125,0.53125,7
C1CC2=CC3C(C=C(C1)O2)O3,,,,,0.2222222222222222,1
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,,0,1.0,0.0,1.0,4
O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],,1,0.08407127782250169,0.9159287221774984,1.0,12
Fc1c(N)cc(c(c1Cl)F)Cl,,0,0.22220278768297572,0.1414335759533879,0.36363636363636365,14
OC1CC[N+](CC1)(C)C.[Cl-],,0,0.4444444444444444,0.0,0.4444444444444444,4
CCOCCOCCOCC,,0,0.6756756756756757,0.32432432432432434,1.0,4
CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,,,,,0.16666666666666666,0
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],,1,0.05610616091117043,0.3438938390888296,0.4,298
OCc1c(CO)cnc(c1O)C.Cl,,,,,0.9090909090909091,1
CCCCCCCC[C@H]1CO1,,0,0.8115942028985507,0.18840579710144928,1.0,11
[O-]P(=O)(OC)O,,,,,0.1111111111111111,0
O=C(C1OC1)NCc1ccccc1,,1,0.20432409535292834,0.7956759046470716,1.0,34
COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,,1,0.13609860738706303,0.363901392612937,0.5,216
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,,1,0.17505719315121165,0.8249428068487883,1.0,19
COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,,1,0.29012749471472293,0.4825997780125498,0.7727272727272727,52
ClC(=C1C=CC(=O)O1)Cl,,1,0.13131313131313133,0.28535353535353536,0.4166666666666667,3
CC(COS(=O)(=O)C)C,,1,0.02522702768331623,0.47477297231668386,0.5,13
OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,,1,0.0,0.85,0.85,3
Nc1ccccc1SCSc1ccccc1N,,1,0.14849254032341527,0.4515074596765847,0.6,74
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,,1,0.0,1.0,1.0,2
ClC(=O)OCc1ccccc1,,0,0.280075464243373,0.05325786908996037,0.3333333333333333,17
COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,,1,0.30593265335350656,0.46679461937376615,0.7727272727272727,36
CC(C(=O)Nc1ccccc1)C,,1,0.24587372961656062,0.2541262703834394,0.5,93
Oc1cccc(c1)/C=N/c1snc2c1cccc2,,0,0.4264664901769542,0.32353350982304585,0.75,4
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5,0.5,59
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,,0,0.6,0.0,0.6,2
OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,,1,0.0801565502758968,0.7834798133604669,0.8636363636363636,20
O=NN(CCCC(c1cccnc1)O)C,,1,0.11951340701410763,0.35417080351220814,0.47368421052631576,25
CCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3
O=NN(CCN(C)C)C,,1,0.0562481076229727,0.44375189237702733,0.5,13
CC(=O)Nc1ccc(cc1)S(=O)(=O)N,,1,0.28059203449020864,0.3622651083669343,0.6428571428571429,101
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,,0,0.8772854044003718,0.12271459559962813,1.0,4
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,,1,0.078097514187583,0.42190248581241707,0.5,315
OC(=O)C1OC1C(=O)O,,0,0.3333333333333333,0.0,0.3333333333333333,7
O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,,1,0.0,1.0,1.0,2
[O-][n+]1ncc2c(c1)ccnc2,,0,0.3129040275440374,0.270429305789296,0.5833333333333334,26
Cc1c(C)cccc1C,,0,0.8,0.0,0.8,3
CC(=O)N(c1ccc2c(c1)cccc2)O,,1,0.11457947032570749,0.7945114387652016,0.9090909090909091,9
Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,,1,0.0,0.7368421052631579,0.7368421052631579,3
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,,0,0.7457665708285036,0.25423342917149655,1.0,15
CCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,11
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.4113983554186453,0.17193497791468804,0.5833333333333334,35
CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.8618211438312329,0.13817885616876716,1.0,18
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,1.0,1.0,27
Nc1ccccn1,,1,0.22152224407423116,0.2784777559257689,0.5,37
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.75,0.75,7
BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,3
ClC#N,,,,,0.0,0
CCCC[C@H](COCCC#N)CC,,0,0.46505411074450576,0.034945889255494196,0.5,56
CN=C=S,,0,0.15238095238095237,0.13333333333333333,0.2857142857142857,2
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],,0,0.4489795918367347,0.12244897959183673,0.5714285714285714,4
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.1923543352217373,0.8076456647782627,1.0,17
OC[C@H]([C@H](CO)O)O,,0,0.6774193548387096,0.3225806451612903,1.0,5
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,,0,0.5575758202630586,0.03333327064603222,0.5909090909090909,11
CCc1c2ccccc2cc2c1c1ccccc1cc2,,0,0.4808219178082191,0.4191780821917808,0.9,4
CCC(=O)C=C,,1,0.1802575107296137,0.24831391784181486,0.42857142857142855,4
Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,,1,0.10214392326313654,0.3353560767368634,0.4375,73
CNC(=O)NO,,0,0.3309299191374663,0.09764150943396227,0.42857142857142855,8
COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.16466636003486457,0.6045644091959047,0.7692307692307693,9
CC(=C)[C@@H]1CC=C(C(=O)C1)C,,0,0.4,0.0,0.4,7
NNc1nncc2c1cncc2,,1,0.3070175438596491,0.40726817042606517,0.7142857142857143,2
CC(Nc1ccccc1)C,,0,0.43225206610998224,0.31774793389001765,0.75,35
CC(Cc1ccc(cc1)C(=O)C)C,,0,0.325343362835882,0.12920209170957253,0.45454545454545453,37
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],,0,0.2838699674736696,0.13718266410527777,0.42105263157894735,30
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,1.0,0.0,1.0,6
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,,,,,0.9285714285714286,1
ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,,0,0.8354661791590493,0.16453382084095064,1.0,6
CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,,,,,1.0,1
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,,0,0.5333333333333333,0.0,0.5333333333333333,34
C=CCc1ccc(c(c1)OC)O,,0,0.6706551620028285,0.16267817133050483,0.8333333333333334,6
CCCCOC(=O)c1ccc(cc1)N,,0,0.6923076923076923,0.0,0.6923076923076923,7
Cc1ccc(c(c1)N)O,,1,0.0,0.6363636363636364,0.6363636363636364,2
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,3
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
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,,1,0.18725461207173622,0.6127453879282638,0.8,10
CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,,0,0.75,0.0,0.75,3
Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,,0,1.0,0.0,1.0,4
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,,1,0.0804635047884986,0.6417587174337237,0.7222222222222222,17
COC1=CC(=O)C=CC1=O,,0,0.329186006308179,0.13235245523028258,0.46153846153846156,15
C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,,,,,0.16,0
O=C1CCCCCCCCCCCCCCO1,,0,1.0,0.0,1.0,7
OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O,,0,0.2911160618338712,0.20888393816612882,0.5,21
OCCNc1ccc(c(c1)O)C,,1,0.20508906262878213,0.2949109373712179,0.5,33
O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.06721391119035607,0.6550083110318661,0.7222222222222222,9
BrC(c1ccccc1)C(=O)NCc1ccccc1,,1,0.11335251544144581,0.34818594609701575,0.46153846153846156,30
CNC(=O)ON,,0,0.4377316143848844,0.4194112427579727,0.8571428571428571,9
CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,,0,0.7078625909965488,0.29213740900345114,1.0,18
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,,1,0.07899779650699201,0.671002203493008,0.75,9
Nc1cnn(c(=O)c1Cl)c1ccccc1,0,0,0.23952755859646832,0.16047244140353167,0.4,16
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,,,,,0.3333333333333333,1
BrCC1=C(Br)C(=O)OC1O,,1,0.0,0.46153846153846156,0.46153846153846156,11
Nc1[nH]cc2-c(n1)ncn2,,1,0.3830497771256768,0.6169502228743232,1.0,22
NC(=O)/N=N/C(=O)N,,1,0.38596491228070173,0.6140350877192983,1.0,6
CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,,0,0.7294372294372294,0.27056277056277056,1.0,5
NCCC(N)C,,0,1.0,0.0,1.0,10
CC(=O)CCOOCCC(=O)C,,0,0.42857142857142855,0.0,0.42857142857142855,12
[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,,1,0.2685851318944844,0.26987640656705403,0.5384615384615384,4
CCCCCCCCC,,0,1.0,0.0,1.0,6
OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,,0,0.18982637536106003,0.11017362463893994,0.3,5
CCc1ccc(cc1)[N+](=O)[O-],,1,0.23168624740843127,0.5183137525915688,0.75,6
COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,,1,0.17099202603783634,0.22186511681930654,0.39285714285714285,16
Clc1ccc(c(c1)C)O,,0,0.4237818481855102,0.07621815181448979,0.5,107
[N-]=[N+]=NCCC(C(=O)O)N,,0,0.3519190158639151,0.19353552959063028,0.5454545454545454,33
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,,0,0.46565923783471663,0.2711828674284413,0.7368421052631579,8
c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,,1,0.0,1.0,1.0,9
OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,,0,0.23100555358619873,0.1975658749852298,0.42857142857142855,4
Nc1ccc(cc1)Sc1ccc(cc1)N,,1,0.0,0.8571428571428571,0.8571428571428571,2
[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],,0,0.46276554252580665,0.2872344574741933,0.75,7
COS(=O)(=O)C,,1,0.0,0.375,0.375,12
CNC[C@@H](c1cccc(c1)O)O.Cl,,0,0.9230769230769231,0.0,0.9230769230769231,3
OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,,1,0.14842280054001122,0.3061226540054433,0.45454545454545453,11
BrC[C@H](c1ccccc1)Br,,0,0.6538461538461539,0.34615384615384615,1.0,7
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,,0,0.8622481719441957,0.13775182805580422,1.0,7
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],,1,0.028635839603879738,0.9713641603961202,1.0,57
[O-][n+]1cccc2c1C1OC1C=C2,,0,0.3333333333333333,0.0,0.3333333333333333,4
C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,,0,0.8776535291402229,0.06971489191240858,0.9473684210526315,9
NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,,1,0.12702852599170944,0.6229714740082906,0.75,13
CC(=C)C(=O)OC[C@@H](CBr)Br,,0,0.36030630740181047,0.13969369259818953,0.5,36
[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,,1,0.0781986019536707,0.2551347313796626,0.3333333333333333,11
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,,0,0.7368421052631579,0.0,0.7368421052631579,8
N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.5714285714285714,0.0,0.5714285714285714,4
BrCc1ccc(cc1)Br,,0,0.404184143703419,0.16724442772515244,0.5714285714285714,32
C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0746260499879354,0.39204061667873125,0.4666666666666667,165
C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,,1,0.10242020035402435,0.48091313297930893,0.5833333333333334,401
OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,,1,0.0,0.75,0.75,4
O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,,0,0.16893574868408576,0.0977309179825809,0.26666666666666666,11
O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,,0,0.4,0.0,0.4,3
BrCCCBr,,1,0.09324411828189079,0.4067558817181092,0.5,11
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5454545454545454,0.5454545454545454,2
CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.875,0.875,13
CCCCCCCCCCCCO,,0,1.0,0.0,1.0,7
CCCSC(=O)Cl,,,,,0.4444444444444444,1
FC(=C(F)F)F,,,,,0.25,1
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,13
CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,0,0.49988715137836537,0.35011284862163466,0.85,4
O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,,1,0.0,1.0,1.0,2
OC[C@@H](CI)O,,1,0.21096700885839387,0.21760441971303468,0.42857142857142855,24
FC(COc1nc(N)nc(n1)N)(F)F,,0,0.75,0.0,0.75,3
COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,,0,0.4482758620689655,0.0,0.4482758620689655,6
FC(c1ccc(cc1)Cl)(F)F,,0,0.7777777777777778,0.0,0.7777777777777778,2
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,,0,0.6243114604738645,0.12568853952613543,0.75,92
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,,1,0.22512244813714988,0.33737755186285007,0.5625,88
Clc1cccc(c1)[N+](=O)[O-],,1,0.11396721792380184,0.6133055093489255,0.7272727272727273,12
Clc1ccc(cc1)S(=O)O,,0,0.27532078791499215,0.09967921208500788,0.375,60
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],,1,0.17199832684683372,0.8280016731531662,1.0,10
Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,,0,0.22357379320963894,0.13126491646778043,0.3548387096774194,2
[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],,1,0.0,0.7368421052631579,0.7368421052631579,6
CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,,1,0.11453204968448434,0.3591521608418315,0.47368421052631576,81
Fc1cnc2c(c1)cccc2,,0,0.46425363078305143,0.2857463692169486,0.75,8
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,2
O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,,1,0.10002933664439528,0.21031549094181162,0.3103448275862069,31
CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],,1,0.03866001997654247,0.6113399800234576,0.65,15
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,,1,0.0746260499879354,0.39204061667873125,0.4666666666666667,165
O=C/C=C(/CCC=C(C)C)\C,,0,0.9648582927550399,0.035141707244960144,1.0,17
O=CC(=O)c1ccccc1,,0,0.32589982678204,0.17410017321796,0.5,39
OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,,1,0.04511451883617455,0.19017959881088425,0.23529411764705882,10
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,,1,0.09509145412104963,0.44337008434048875,0.5384615384615384,139
NCCCCC(C(=O)O)N,,0,0.5384615384615384,0.0,0.5384615384615384,2
ClCC(C(=C)Cl)Cl,,0,0.3,0.0,0.3,3
Oc1ccnc2c1cccc2,,1,0.3157894736842105,0.4342105263157895,0.75,2
CCOC(=O)CC(O)C,,0,0.31767073396175016,0.09899593270491656,0.4166666666666667,51
N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,,0,0.48,0.0,0.48,5
CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,,1,0.10284235192589226,0.6698849208013804,0.7727272727272727,27
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,,1,0.07616171172810304,0.6238382882718969,0.7,9
CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.20001708270162924,0.46664958396503736,0.6666666666666666,6
OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,,0,0.6327344005227049,0.267265599477295,0.9,12
O=NN1CCC(=O)NC1=O,,1,0.041041276179411335,0.45895872382058867,0.5,19
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,,1,0.09515090442178177,0.9048490955782182,1.0,17
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,,1,0.16714019228009755,0.5661931410532357,0.7333333333333333,8
COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,,1,0.15411558669001751,0.8458844133099825,1.0,7
Oc1ncc(c(n1)O)F,,0,0.23528447286440404,0.1813821938022627,0.4166666666666667,4
Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,,1,0.08518170252779468,0.9148182974722054,1.0,13
OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,,1,0.0964264828484836,0.9035735171515163,1.0,10
OC(=O)CBr,,,,,0.16666666666666666,0
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,,1,0.184085013806376,0.3948623546146766,0.5789473684210527,3
OC(=O)CNCP(=O)(O)O,,0,0.3,0.0,0.3,2
O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,,1,0.0,0.7142857142857143,0.7142857142857143,8
Fc1ccccn1,,1,0.20738823915259247,0.2926117608474076,0.5,23
O=C=Nc1cccc2c1cccc2N=C=O,,1,0.10527611078253984,0.3492693437629147,0.45454545454545453,33
OC(=O)C(Cl)(Cl)C,,,,,0.14285714285714285,0
Nc1ccc2c(c1)nc(c(n2)C)C,,1,0.0,0.6,0.6,4
NC(=O)c1ccccc1C(F)(F)F,,0,0.5144784899502529,0.06885484338308043,0.5833333333333334,44
Brc1c(C)c(Br)c(c(c1Br)Br)Br,,0,0.4,0.0,0.4,6
CC(=O)/C=C/c1ccc2c(c1)OCO2,,1,0.48148148148148157,0.5185185185185186,1.0,3
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,,1,0.0,0.84,0.84,8
Clc1[nH]c(=O)c(cc1Cl)Cl,,0,0.2630601566564448,0.049439843343555216,0.3125,7
OCC(C1OC(=O)C(=C1O)O)O,,0,1.0,0.0,1.0,2
CC1(OC1)c1ccccc1,,1,0.12380158399333055,0.8761984160066695,1.0,7
Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,,,,,0.2,0
O=C/C(=C(/C(=O)O)\Cl)/Cl,,1,0.021437438256665987,0.3421989253796976,0.36363636363636365,16
Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.7499999999999999,0.75,9
NC(=O)O[C@H]1CO1,,1,0.20408163265306123,0.7959183673469388,1.0,3
CNC,,,,,0.16666666666666666,0
C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,,0,1.0,0.0,1.0,2
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,,1,0.0,1.0,1.0,6
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.6327344005227049,0.267265599477295,0.9,12
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,,0,0.25109234322037643,0.1933521012240679,0.4444444444444444,35
OCCOc1cc(Cl)c(cc1Cl)Cl,,0,0.41514764934439635,0.013423779227032235,0.42857142857142855,39
CC(C[C@@H]1NC(=O)CNC1=O)C,,0,1.0,0.0,1.0,14
OC1C2OC2c2c(C1O)ccc1c2cccc1,,1,0.13656590101117497,0.7967674323221584,0.9333333333333333,43
CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,,0,0.3909260330535539,0.07966220224056382,0.47058823529411764,22
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,,0,0.38930067676442154,0.22608393862019388,0.6153846153846154,3
CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,,1,0.14248499840966483,0.5847877288630625,0.7272727272727273,270
Clc1ccccn1,,1,0.219072755283764,0.2809272447162361,0.5,28
ICI,,,,,0.0,0
OC(=O)/C=C/c1ccc(cc1)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,2
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,,1,0.0,0.6206896551724138,0.6206896551724138,3
COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],,1,0.08576618965130399,0.414233810348696,0.5,387
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,,0,0.15855116154757912,0.09144883845242087,0.25,16
ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,,1,0.0,0.6363636363636364,0.6363636363636364,3
OCc1ccc(cc1)O,,0,0.3685681432518974,0.1314318567481026,0.5,134
Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,,1,0.051053091134612885,0.7267246866431649,0.7777777777777778,13
CNCCCN1c2ccccc2CCc2c1cccc2,,0,0.4059226848158421,0.19407731518415788,0.6,11
OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O,,0,0.9473684210526315,0.0,0.9473684210526315,3
O=NN1CCC=CC1,,1,0.0,0.3333333333333333,0.3333333333333333,4
Clc1ccc2c(c1)cccn2,,1,0.0,0.5714285714285714,0.5714285714285714,2
Oc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.15204403107780748,0.6257337466999704,0.7777777777777778,20
CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,,0,0.9545454545454546,0.0,0.9545454545454546,3
N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,,0,0.2936089374381738,0.09348783675537456,0.3870967741935484,51
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,,0,0.4421646353567914,0.12926393607177994,0.5714285714285714,65
Clc1ccc(c(c1)Cl)[N+](=O)[O-],,1,0.17239057239057237,0.5548821548821549,0.7272727272727273,8
CCN(C(=O)c1cccc(c1)C)CC,,0,0.22771827662768065,0.1722817233723194,0.4,96
Cn1c(O)nc(nc1=O)NC(C)(C)C,,0,0.42857142857142855,0.0,0.42857142857142855,5
OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.5882352941176471,0.5882352941176471,3
COC=C,,,,,0.25,1
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,,0,0.923076923076923,0.0,0.9230769230769231,15
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,,1,0.16431110645235733,0.38114343900218806,0.5454545454545454,49
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,,0,0.32012069007470134,0.2989269289729178,0.6190476190476191,4
OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,,0,0.7604763991219861,0.23952360087801391,1.0,19
O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],,1,0.05706685648989379,0.9429331435101063,1.0,16
ClCC(=O)c1ccc(cc1)NC(=O)C,,1,0.1777599483462644,0.29592426218005136,0.47368421052631576,93
Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],,1,0.28776978417266186,0.33723021582733814,0.625,2
CC(=O)N,,1,0.10824417872876023,0.17747010698552548,0.2857142857142857,14
[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],,1,0.0,0.8,0.8,3
CCCCCCCCCCCCCCCCCC(=O)N,,0,0.4756940559061008,0.06976048954844455,0.5454545454545454,117
ClCC1=C(Cl)C(=O)O[C@H]1O,,1,0.0,1.0,1.0,5
CN(N=Nc1ccccc1)C,,1,0.07894736842105261,0.5210526315789473,0.6,7
COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,,1,0.0,0.8125,0.8125,6
ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,,1,0.07420662785693251,0.4712479175976129,0.5454545454545454,10
C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,,0,0.9599999999999999,0.0,0.96,6
N#N=NCC(Cn1cnc2c1ncnc2N)O,,1,0.0,0.6666666666666666,0.6666666666666666,3
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,,1,0.0,1.0,1.0,61
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],,1,0.0,0.8,0.8,4
COC(=O)CCl,,0,0.308393982745624,0.13605046169882043,0.4444444444444444,16
CNC[C@@H](c1ccc(c(c1)O)O)O,,0,1.0,0.0,1.0,4
Nc1cc(N)c(cc1/N=N/c1ccccc1)C,,1,0.0,0.7333333333333333,0.7333333333333333,8
COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,,1,0.19075144508670522,0.8092485549132948,1.0,4
c1ccc2c(c1)nccc2,,1,0.21057543709386112,0.6644245629061388,0.875,22
Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,,1,0.3352434774945871,0.664756522505413,1.0,20
Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.4509511376352107,0.5490488623647892,1.0,9
N[C@H](C(=O)O)CSCCCl,,1,0.4545054251670939,0.545494574832906,1.0,47
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,,0,0.3506706029737328,0.11086785856472872,0.46153846153846156,11
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,,0,0.5454545454545454,0.0,0.5454545454545454,2
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,,0,0.4230769230769231,0.0,0.4230769230769231,10
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,,1,0.14428083194880661,0.40571916805119346,0.55,29
Cc1cccc2c1cc1ccc3c(c1c2)cccc3,,1,0.17417775370253774,0.8258222462974621,1.0,58
CCCCSCCC(C(=O)O)N,,0,1.0,0.0,1.0,2
Nc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.08654724999293299,0.913452750007067,1.0,27
CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,,0,0.3524631792788217,0.3142034873878449,0.6666666666666666,4
Cc1ccc(c(c1)[N+](=O)[O-])N,,1,0.27391904085294394,0.7260809591470562,1.0,13
O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,,1,0.0,0.6842105263157895,0.6842105263157895,4
OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.10727265685015072,0.7427273431498491,0.85,9
CC(=O)C(Cl)(Cl)Cl,,0,0.3175182481751825,0.057481751824817524,0.375,9
Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,,1,0.2921840759678597,0.7078159240321403,1.0,5
BrC(C(Br)Br)Br,,,,,0.16666666666666666,0
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,,0,0.7941176470588235,0.0,0.7941176470588235,2
Oc1nc2c(C)cccc2nc1O,,1,0.16480786097972622,0.21019213902027375,0.375,62
c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,,1,0.0,0.9,0.9,11
NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,,1,0.0,0.8636363636363638,0.8636363636363636,2
CCC(=O)NCc1ccccc1,,1,0.14098049946102245,0.3590195005389776,0.5,37
ClC[C@@H](CBr)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,6
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,,1,0.1614083888441549,0.20701266378742403,0.3684210526315789,4
CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,,0,0.5113420503121389,0.48865794968786114,1.0,9
Oc1cccc2c1ccc1c2ccc2c1cccc2,,1,0.20992612416475556,0.6789627647241333,0.8888888888888888,34
N#CC(Cl)(Cl)Cl,,,,,0.16666666666666666,0
ClCCC(=O)N(c1snc2c1cccc2)CC,,1,0.3415434608638013,0.3952986443993565,0.7368421052631579,4
OC1CCCCC1,,0,0.260567067616322,0.07276626571701131,0.3333333333333333,31
COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,,1,0.0,0.8571428571428571,0.8571428571428571,3
ON1C(=O)CCC1=O,,,,,0.25,1
CNS(=O)(=O)c1ccc(cc1)N,,1,0.16462947763580052,0.29690898390266107,0.46153846153846156,80
O=NN1CN2CN(C1)CN(C2)N=O,,1,0.0,0.25,0.25,4
CC=C,,,,,0.25,1
Cc1ccccc1N.Cl,,1,0.06366761055012377,0.6029990561165428,0.6666666666666666,10
CC1=CC(=O)c2c(C1=O)cccc2O,,1,0.0,0.6923076923076923,0.6923076923076923,2
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C,,0,1.0,0.0,1.0,5
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,,1,0.2617904291671057,0.7382095708328942,1.0,10
O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,,,,,0.15,0
O1C[C@H]1c1ccc(cc1)c1ccccc1,,1,0.0,0.8888888888888888,0.8888888888888888,3
CNC(=O)Oc1cccc2c1cccc2,0,1,0.2134146341463415,0.5558161350844277,0.7692307692307693,3
Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,,0,0.2762911622868406,0.2237088377131594,0.5,46
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,,1,0.4316586356359511,0.5380383340610186,0.9696969696969697,9
Cc1cc(C)c2c(c1)c1ccccc1cc2,,1,0.15906530286874815,0.6591165153130701,0.8181818181818182,36
COc1ccc(c(c1)C(C)(C)C)O,,0,0.7,0.0,0.7,3
N#Cc1ccc2c(c1)nc([nH]2)N,,1,0.0,0.6428571428571429,0.6428571428571429,2
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,,1,0.0,0.75,0.75,2
Clc1cccc(c1NC1=NCCN1)Cl,,0,0.21716681151270384,0.06854747420158187,0.2857142857142857,9
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,,0,0.72,0.0,0.72,3
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.8571428571428572,0.8571428571428571,8
Cc1ccccc1Br,,0,0.2753781862314772,0.22462181376852286,0.5,109
CCCCCCOC(=O)c1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,16
Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,,0,0.8630755341558832,0.13692446584411677,1.0,6
NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,,0,0.10526315789473684,0.10526315789473684,0.21052631578947367,2
[O-][N+](=O)c1cccc2c1c1ccccc1o2,,1,0.0,0.7142857142857143,0.7142857142857143,6
O/N=C/1\C=C/C(=N/O)/C=C1,,,,,0.16666666666666666,0
COP1(=S)OCc2c(O1)cccc2,,1,0.13238453697067692,0.22055663949991142,0.35294117647058826,10
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,,1,0.3319581694329846,0.5251846877098724,0.8571428571428571,13
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,,1,0.19095774256324716,0.49654225743675284,0.6875,7
OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,,0,0.47516819443467445,0.024831805565325528,0.5,15
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,,0,0.6,0.0,0.6,4
CC(=C)C(=O)O,,0,0.2261904761904762,0.10714285714285714,0.3333333333333333,6
N#CC(O)(C)C,,,,,0.375,1
CCCCCN(CCCCO)N=O,,1,0.22174902626613605,0.6873418828247729,0.9090909090909091,22
c1cnc2c(c1)CCC1C2O1,,0,0.3253778588348741,0.17462214116512587,0.5,8
CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,,0,0.8125,0.0,0.8125,4
Nc1cc(Cl)c(c(c1)Cl)Cl,,0,0.3488658571164454,0.27613414288355453,0.625,61
NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,,1,0.12483570284514814,0.4541116655759046,0.5789473684210527,42
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,,0,0.5929708526632732,0.20702914733672692,0.8,9
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,,0,0.28210123094093514,0.21789876905906483,0.5,59
Nc1ccc(cc1)Cl,,1,0.19873471622361458,0.6584081409192425,0.8571428571428571,9
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.17938085555196592,0.520619144448034,0.7,11
O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,,0,1.0,0.0,1.0,5
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,,0,0.4127191563365756,0.2122808436634244,0.625,7
OC(=O)/C=C/c1ccccc1[N+](=O)[O-],,1,0.15169756802311582,0.5149690986435509,0.6666666666666666,4
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.029716741061502346,0.9702832589384975,1.0,84
OC(=O)Cc1ccccc1[N+](=O)[O-],,0,0.4226736566186108,0.22018348623853212,0.6428571428571429,3
C=Cc1ccc(cc1)C,,0,0.4440628838674914,0.33371489391028636,0.7777777777777778,120
O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,,1,0.19191919191919193,0.36363636363636365,0.5555555555555556,3
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,,0,0.8076923076923077,0.0,0.8076923076923077,5
Nc1cc2nc3ccccc3nc2cc1O,,1,0.13926536241249374,0.40618918304205165,0.5454545454545454,86
OCCCCN(N=O)CC,,1,0.0,0.7272727272727273,0.7272727272727273,6
O=C1C=CC(=O)C(=C1)C,,0,0.7142857142857143,0.0,0.7142857142857143,2
CCCC[C@@H](C(=O)O)CC,,0,0.6888127830492329,0.061187216950767155,0.75,114
[O-][N+](=O)c1ccccc1N,,1,0.25596989122980046,0.6329189976590885,0.8888888888888888,16
NC(=O)NNC(=O)N,,1,0.38596491228070173,0.6140350877192983,1.0,6
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,,0,0.9411764705882353,0.0,0.9411764705882353,3
[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.025312390388309472,0.8837785187025996,0.9090909090909091,65
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.02922632882264842,0.9707736711773515,1.0,31
CC(=O)Nc1ccc(c(c1)N)C,,1,0.1951219512195122,0.42026266416510316,0.6153846153846154,3
NCCc1c[nH]c2c1cccc2.Cl,,0,0.9166666666666667,0.0,0.9166666666666666,2
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,,1,0.21875757917037167,0.447909087496295,0.6666666666666666,57
CN(CCN(c1ccccn1)Cc1cscc1)C,,0,0.6190476190476191,0.0,0.6190476190476191,3
CCN=[N+](C)[O-],,0,0.3529488432714239,0.09149560117302052,0.4444444444444444,5
Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,,0,0.5437990616688292,0.45620093833117076,1.0,13
CNC(=O)ONC(=O)NC,,0,0.28962210941906374,0.21037789058093628,0.5,10
CCNc1cc2oc(=O)cc(c2cc1C)C,,0,0.4017834242147929,0.17716394420625967,0.5789473684210527,15
OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,,1,0.0,0.5882352941176471,0.5882352941176471,2
NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,,0,0.24489795918367344,0.0,0.24489795918367346,4
CCN(C(=N)N[N+](=O)[O-])N=O,,1,0.0,0.6428571428571429,0.6428571428571429,6
Cc1cc(C)c2c(n1)cc(c(c2)C)N,,1,0.048568549228435814,0.3889314507715642,0.4375,25
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],,1,0.16129183939455616,0.27620816060544384,0.4375,77
COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,,0,0.88,0.0,0.88,3
COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,,1,0.18437026227787065,0.8156297377221293,1.0,11
O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,,0,0.4,0.0,0.4,3
BrCBr,,,,,0.0,0
CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,,0,1.0,0.0,1.0,4
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,,1,0.0,0.6842105263157895,0.6842105263157895,2
COc1cc(OC)c(cc1C1OC1C)OC,,1,0.12990169787236058,0.16421594918646293,0.29411764705882354,18
ClCCN(C(=O)NC1CCCCC1)N=O,,1,0.0,0.7333333333333333,0.7333333333333333,2
Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,,1,0.1974656810982049,0.6486881650556414,0.8461538461538461,3
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,,1,0.08852450132552965,0.88117246837144,0.9696969696969697,20
Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,,1,0.17000890554290238,0.8299910944570976,1.0,9
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,,0,0.6363636363636364,0.0,0.6363636363636364,2
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,,0,0.6923076923076923,0.0,0.6923076923076923,2
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,,0,0.6923076923076923,0.0,0.6923076923076923,12
Cc1ccccc1N,,1,0.049201423056543785,0.6174652436101228,0.6666666666666666,14
CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C,,0,0.7441860465116279,0.0,0.7441860465116279,9
COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.631578947368421,0.631578947368421,5
Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,,1,0.0,0.65,0.65,4
CN(C1CCCCC1)C,,0,0.3040530623765171,0.029280270956816255,0.3333333333333333,11
OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,,0,0.5789473684210527,0.0,0.5789473684210527,6
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,,1,0.3606810060954249,0.639318993904575,1.0,7
C/C(=N\O)/C(=O)C,,0,0.8,0.2,1.0,2
COc1ccc(c(c1)OC)N,,1,0.0,0.9,0.9,7
CCOO,,1,0.13793103448275862,0.14778325123152708,0.2857142857142857,4
O=Nc1nccn1C,,1,0.09261838440111421,0.1573816155988858,0.25,3
Oc1cnc2c(c1)cccc2,,1,0.15661607888668014,0.3888384665678653,0.5454545454545454,236
[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,,1,0.14734356552538372,0.5799291617473435,0.7272727272727273,11
CC(COS(=O)(=O)c1ccc(cc1)C)C,,1,0.0,0.6666666666666666,0.6666666666666666,4
c1ccc(cc1)Cc1ccccc1OCC1CO1,,1,0.0,1.0,1.0,4
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,,,,,0.2,0
[O-][N+](=O)c1ccc(o1)CNCCO,,1,0.009122659244581352,0.35929839338699754,0.3684210526315789,38
NC(=O)NO,,0,0.22374429223744288,0.1095890410958904,0.3333333333333333,3
NC(=O)N(c1ccccc1)c1ccccc1,,0,0.456184872567205,0.18017876379643138,0.6363636363636364,16
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,,1,0.13576583706452386,0.8642341629354762,1.0,22
C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.33886765461901247,0.22779901204765418,0.5666666666666667,9
CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,,0,0.5649479901051506,0.15505200989484924,0.72,9
CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,,1,0.20246803539430389,0.29753196460569614,0.5,95
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],,1,0.12960158362483004,0.727541273518027,0.8571428571428571,35
OC(=O)C=C,,0,0.3205414949970571,0.07945850500294291,0.4,9
CCCCCCC=O,,0,1.0,0.0,1.0,2
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,,0,0.6086956521739131,0.0,0.6086956521739131,2
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,,0,0.5585742421045228,0.15571147218119152,0.7142857142857143,4
O1C[C@@H]1[C@@H]1OC1,,1,0.06382224323366031,0.36474918533776823,0.42857142857142855,47
CCOCOCC,,0,0.26678200692041526,0.1332179930795848,0.4,9
CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,,1,0.10353227771010962,0.8964677222898902,1.0,8
BrCC#N,,,,,0.16666666666666666,0
O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,,1,0.0861860820026822,0.3368908410742409,0.4230769230769231,40
c1ccc2c(c1)snc2,,1,0.14086189588412448,0.35913810411587554,0.5,20
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,,1,0.0,1.0,1.0,8
ClCC[N+](CCCl)(C)[O-].Cl,,,,,0.2,0
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,,1,0.09324028695072267,0.6400930463826106,0.7333333333333333,9
COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8947368421052632,0.8947368421052632,21
O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,,0,0.3314239171073012,0.0852427495593655,0.4166666666666667,5
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,,0,0.7916666666666666,0.0,0.7916666666666666,2
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],,0,0.5140180929122906,0.4405273616331639,0.9545454545454546,9
OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,0,0.4152431407371732,0.35398762849359605,0.7692307692307693,7
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,,0,0.36860681080576885,0.13139318919423112,0.5,59
CCCCCCCCCCSCn1cc[n+](c1)C,,0,0.2857142857142857,0.0,0.2857142857142857,8
OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.5882352941176471,0.5882352941176471,2
Nc1cccc(c1)O,,0,0.4148044692737431,0.33519553072625696,0.75,4
OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,,1,0.06341005166744951,0.4365899483325505,0.5,6
CCS(=O)(=O)c1cccnc1S(=O)(=O)N,,0,0.34615384615384615,0.0,0.34615384615384615,4
CCCC[C@H](COC(=O)C=C)CC,,0,0.47179487179487184,0.1435897435897436,0.6153846153846154,4
Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,,1,0.07613222280062468,0.8524392057708039,0.9285714285714286,10
Nc1cccc2-c3c(Cc12)cccc3,,1,0.21323529411764705,0.4534313725490196,0.6666666666666666,6
O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,,0,0.4205891494284629,0.34864161980230635,0.7692307692307693,13
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,,1,0.03804427908347455,0.7119557209165254,0.75,19
COC(=O)c1csc(c1S(=O)(=O)N)C,,0,0.3681466316387196,0.020742257250169323,0.3888888888888889,15
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,,0,0.3605198924015381,0.08948010759846191,0.45,65
OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,,1,0.12094998433800738,0.6685236998725189,0.7894736842105263,258
Cc1cc2cccnc2c(c1)C(=O)O,,0,0.6,0.0,0.6,3
ClCCN(P1(=O)OCCC(=O)N1)CCCl,,,,,0.2,0
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,,0,0.41243868511604065,0.08756131488395928,0.5,4
[O-][N+](=O)c1ccccc1[N+](=O)[O-],,1,0.2797966855058671,0.4344890287798472,0.7142857142857143,13
O=C1C=C(O)c2c(C1=O)cccc2,1,1,0.0,1.0,1.0,2
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,,1,0.05907696442293707,0.31592303557706286,0.375,29
Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,,1,0.1191898540076031,0.8808101459923969,1.0,49
O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,,1,0.0,0.7,0.7,2
Cc1c(C)c(Br)c(c(c1Br)Br)Br,,0,0.4,0.0,0.4,6
CC1CCc2c(C1)occ2C,,,,,0.125,0
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],,1,0.03042285593982161,0.9695771440601784,1.0,94
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,,0,0.6500000000000001,0.0,0.65,3
CCOCC=O,,0,0.26604295130767597,0.13395704869232405,0.4,6
S=C(Nc1ccccc1)Nc1ccccc1,,0,0.34062597341201756,0.28437402658798244,0.625,31
c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,,1,0.0,0.8,0.8,7
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,,0,0.31417932209340804,0.185820677906592,0.5,26
Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.6136805087451663,0.1363194912548338,0.75,12
OOC(C)(C)C,,0,0.2691588785046729,0.13084112149532712,0.4,3
Cc1cc(N)c(cc1N)C,,1,0.0,0.7142857142857143,0.7142857142857143,3
OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,,1,0.03534654986937145,0.18687567235285077,0.2222222222222222,6
Nc1nc(N)c2c(n1)[nH]cn2,,1,0.46153846153846145,0.5384615384615384,1.0,3
O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,,0,0.7573898958629863,0.24261010413701364,1.0,24
Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,,0,0.7083333333333334,0.0,0.7083333333333334,33
CC1=NNC(=O)N(C1)N,,,,,0.25,1
O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,,,,,0.1875,0
ClCC[N+](CCCl)(C)[O-],,,,,0.2222222222222222,1
O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,,0,0.4666666666666667,0.0,0.4666666666666667,6
CN(CCN(c1ccccn1)Cc1ccccc1)C,,0,0.7777777777777778,0.0,0.7777777777777778,5
OCC=O,,,,,0.2857142857142857,1
Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.044303561439492815,0.7556964385605073,0.8,16
COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,,0,0.3296703296703297,0.28571428571428575,0.6153846153846154,2
Cc1cc(O)nc(n1)S,,0,0.5384615384615384,0.0,0.5384615384615384,2
Oc1cccc2c1nccc2,,0,0.5239552430563666,0.2452755261744026,0.7692307692307693,4
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,,0,0.8125,0.0,0.8125,4
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,,0,0.7727272727272728,0.0,0.7727272727272727,6
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.65,0.65,2
NC(=O)CCCCC(=O)N,,0,0.19619484600410256,0.13713848732923073,0.3333333333333333,12
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,,0,1.0,0.0,1.0,13
C=CC=O,,1,0.05477107402652975,0.34522892597347027,0.4,14
Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,,1,0.022791509035831506,0.8862994000550776,0.9090909090909091,44
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],,1,0.34219001610305955,0.6193484454354019,0.9615384615384616,2
CC1=CC[C@H](CC1)C(=C)C,,0,1.0,0.0,1.0,22
ClCC(=O)CCl,,0,0.5,0.0,0.5,2
Oc1ccccc1Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],,0,0.9333333333333333,0.0,0.9333333333333333,2
Cc1cccc(c1)N.Cl,,0,0.48552754435107376,0.40336134453781514,0.8888888888888888,4
COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,,,,,0.21739130434782608,1
F[C@H](C(C(Cl)(F)F)(F)F)Cl,,0,1.0,0.0,1.0,2
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,,0,1.0,0.0,1.0,3
CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,,0,0.3266508953528108,0.026290281117777405,0.35294117647058826,37
CC(=O)O,,0,0.2727272727272727,0.0,0.2727272727272727,2
OCC#CCO,,,,,0.4,1
Cc1ccc2c(c1)cc1c(c2)cccc1,,1,0.1554992829706169,0.733389605918272,0.8888888888888888,23
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,,0,0.3333333333333333,0.0,0.3333333333333333,13
ONc1ccc(c(c1)Cl)Cl,,1,0.28652649182248147,0.38014017484418516,0.6666666666666666,48
CCC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.5317398727300947,0.1741424802110818,0.7058823529411765,4
COc1ccc(c(c1)C)N,,1,0.1672769708159572,0.3781775746385882,0.5454545454545454,166
OC(=O)c1ccccc1O.[Na+],,0,0.4156051086575952,0.2207585277060411,0.6363636363636364,135
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,,0,0.56,0.0,0.56,2
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C,,0,0.18470389234874443,0.10101039336554131,0.2857142857142857,9
CCCCN(COC(=O)C)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,4
CNC(=O)Nc1ccc(cc1)Br,,0,0.6363636363636364,0.0,0.6363636363636364,2
Clc1ccc2c(c1)cccc2,,1,0.19627557884302202,0.6787244211569781,0.875,4
O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,,0,0.2894736842105263,0.2894736842105263,0.5789473684210527,2
CCCCN(CCCC(=O)O)N=O,,1,0.0,0.75,0.75,7
Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.030991406140609894,0.6832943081451043,0.7142857142857143,44
c1ccc2c(-c3ccccc3C3C2O3)c1,,1,0.0,1.0,1.0,19
ClC(C(=O)C)Cl,,0,0.3515151515151515,0.1484848484848485,0.5,10
OC1=CC(=O)C1=O.[Na+],,0,0.7999999999999999,0.0,0.8,3
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,,1,0.16715956348526695,0.39534043651473305,0.5625,58
COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,,1,0.0,0.5833333333333334,0.5833333333333334,3
Cn1c(N)nc2c1cc1cnccc1n2,,1,0.0,0.5789473684210527,0.5789473684210527,2
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,,0,0.6466383919570194,0.35336160804298056,1.0,23
Brc1ccc(cc1)[N+](=O)[O-],,1,0.17594721583524944,0.6240527841647506,0.8,4
ClCCCC(=O)N(c1snc2c1cccc2)CC,,0,0.4017970514892988,0.33504505377385907,0.7368421052631579,4
CC(Br)(C)C,,0,0.25,0.0,0.25,4
Oc1cc(=O)[nH]c(n1)N,,0,0.25,0.0,0.25,2
CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,,1,0.0,0.7083333333333334,0.7083333333333334,9
C=C,,,,,0.0,0
OC(=O)CCCCC(=O)O,,0,0.7999999999999999,0.0,0.8,9
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,,0,0.8167203212075322,0.18327967879246776,1.0,9
NC(=O)c1ccccc1O,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2
CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,,1,0.20290100361851365,0.2088637022638392,0.4117647058823529,16
Clc1ccc2c(c1)nsc2N,,0,0.37613029924709573,0.3161773930605966,0.6923076923076923,38
OCCC(CCC=C(C)C)C,,0,1.0,0.0,1.0,9
O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],,1,0.011921679532308422,0.3062601386495098,0.3181818181818182,25
Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0853617872624208,0.5813048794042458,0.6666666666666666,7
OCCS,,,,,0.25,1
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,,0,0.8076923076923077,0.0,0.8076923076923077,2
[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],,1,0.03028995672349108,0.8863767099431754,0.9166666666666666,64
O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,,1,0.0,0.36363636363636365,0.36363636363636365,2
CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,,0,0.3403899520941977,0.2683057000797154,0.6086956521739131,5
Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],,1,0.0,0.6818181818181818,0.6818181818181818,3
O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,,0,0.5161290322580645,0.0,0.5161290322580645,23
O1CC1COc1ccc(cc1)Cc1ccccc1,,1,0.0,1.0,1.0,11
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,,0,0.7142857142857143,0.0,0.7142857142857143,4
BrC(C=O)CBr,,,,,1.0,1
Oc1ccccc1c1ccccc1O,,1,0.20117351215423304,0.798826487845767,1.0,12
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,,0,0.7333333333333333,0.0,0.7333333333333333,5
c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,,1,0.024942004654709714,0.7932398135271086,0.8181818181818182,27
Oc1cccc2c1OC(C2O)(C)C,,0,0.5555555555555556,0.0,0.5555555555555556,2
C[N+]1=CC=C(CC1)c1ccccc1,,,,,0.23076923076923078,1
CCCCCCCC/C=C/CCCCCCCC(=O)O,,0,0.7777777777777778,0.0,0.7777777777777778,13
CNCCCC(=O)O,,0,0.33603306285575874,0.03896693714424125,0.375,25
ClC=C(C)C,,,,,0.2,0
BrCc1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,3
OC(=O)c1ccccc1O,,0,0.6999999999999998,0.0,0.7,3
ClC(=O)OCC1c2ccccc2-c2c1cccc2,,1,0.07929242223295387,0.3053229623824308,0.38461538461538464,140
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,,1,0.0,0.5555555555555556,0.5555555555555556,2
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,,0,0.35294117647058826,0.0,0.35294117647058826,2
Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.25445875059608963,0.634430138292799,0.8888888888888888,10
O=Cc1cccc(c1)c1ccccc1,,0,0.3337378640776699,0.2912621359223301,0.625,2
CCCCCCCCCCSCn1cc[n+](c1)C.Cl,,0,0.26666666666666666,0.0,0.26666666666666666,9
CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.09405187817318227,0.9059481218268177,1.0,20
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,,1,0.0,0.6206896551724138,0.6206896551724138,3
Nc1nc(nc(n1)Cl)NC(C)(C)C,,0,0.6153846153846154,0.0,0.6153846153846154,5
O=NN(CC(=O)C)C,,1,0.03843812045003309,0.4231003410884284,0.46153846153846156,18
O=NN1CC[C@H](C1)O,,1,0.0,0.7000000000000001,0.7,3
OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,,1,0.07692307692307691,0.17307692307692307,0.25,3
CNc1ccc(cc1)/N=N/c1ccccc1,,0,0.6,0.4,1.0,3
OCC(=O)Nc1c(CC)cccc1CC,,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2
OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,0,0.8,0.0,0.8,3
N#Cc1cccc2c1cccc2[N+](=O)[O-],,1,0.176425855513308,0.43895875987130745,0.6153846153846154,7
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,,0,0.8579176179579776,0.14208238204202242,1.0,6
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,,0,0.38613861386138615,0.21386138613861388,0.6,3
NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O,,,,,0.5833333333333334,1
OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.06509130980731485,0.34667339607503805,0.4117647058823529,345
Fc1cccnc1,,1,0.14772268377253112,0.28084874479889743,0.42857142857142855,30
OCC(Cl)(Cl)Cl,,,,,0.2,0
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,,0,0.8947368421052632,0.0,0.8947368421052632,15
OC(=O)C(=O)O,,0,0.25,0.0,0.25,2
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,,1,0.08079229751069522,0.633493416775019,0.7142857142857143,10
ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.46153846153846156,0.0,0.46153846153846156,3
CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,,1,0.17064063319301911,0.32935936680698086,0.5,12
COC1OC(=O)C(=C1C(Cl)Cl)Cl,,1,0.0,1.0,1.0,2
C[C@]1(N)CC[C@H](CC1)C(N)(C)C,,,,,0.2857142857142857,1
CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,,1,0.21228658027918357,0.6058952379026346,0.8181818181818182,7
CC(C(O)C)O,,0,0.677014132141563,0.322985867858437,1.0,19
Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,,1,0.44754538088072465,0.5524546191192753,1.0,24
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,,0,0.7142857142857143,0.0,0.7142857142857143,3
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.11167407713783477,0.6383259228621653,0.75,6
CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,,1,0.09948886090990251,0.24533872529699405,0.3448275862068966,44
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,5
O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,,0,0.3033333333333334,0.27999999999999997,0.5833333333333334,4
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,,,,,0.16129032258064516,0
OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1,,0,0.7619047619047619,0.0,0.7619047619047619,4
Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],,1,0.15318506616026975,0.8468149338397303,1.0,25
O=CC=CNCCCCC(C(=O)O)N,,0,0.2879520655211131,0.04538126781222029,0.3333333333333333,14
OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,,0,0.625,0.0,0.625,2
[O-][N+](=O)c1ccc(c(c1)N)N,,1,0.04083838636968878,0.8480505025192,0.8888888888888888,20
ClCl,,,,,0.0,0
O=S1(=O)CCCO1,,1,0.0,0.625,0.625,6
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,,0,1.0,0.0,1.0,2
CCCC/C=C/C=C/C=C/C=C/C=C/OC,,1,0.2383311427897415,0.3330974286388299,0.5714285714285714,5
NC(=N)N,,,,,0.2,0
O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],,1,0.0,0.6,0.6,2
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.31664024302360383,0.43335975697639606,0.75,5
O1C[C@@H]1c1ccccc1,,1,0.0,0.6666666666666666,0.6666666666666666,2
NC(C(S)(C)C)C(=O)O,,0,0.2398904984795164,0.09344283485381691,0.3333333333333333,38
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,,0,0.4219984890294966,0.044668177637170084,0.4666666666666667,7
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,,1,0.0,0.7777777777777779,0.7777777777777778,2
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,,0,0.44827538645057263,0.2660103278351416,0.7142857142857143,23
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,,1,0.49061227838025423,0.5093877216197458,1.0,27
c1ccc2c(n1)C1OC1C1C2O1,,0,1.0,0.0,1.0,2
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,,0,1.0,0.0,1.0,9
COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,,0,1.0,0.0,1.0,6
Nc1cc(N)c(cc1N=Nc1ccccc1)C,,1,0.0,0.7333333333333333,0.7333333333333333,8
O=C1OCCN1P(=O)(N1CCOC1=O)Cl,,,,,0.15384615384615385,0
CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.0,0.7058823529411765,0.7058823529411765,2
O=C1OCC1(C)C,,1,0.0,0.26666666666666666,0.26666666666666666,2
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,12
COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],,1,0.0,0.9642857142857142,0.9642857142857143,7
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,,0,0.6619718309859155,0.33802816901408456,1.0,4
O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,,1,0.32608695652173914,0.3557312252964427,0.6818181818181818,2
Nc1ccc(c(c1)N)N=Nc1ccccc1,,1,0.0,0.9090909090909091,0.9090909090909091,6
CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,,0,1.0,0.0,1.0,3
COc1nsc2c1cc(OCC1CO1)cc2,,1,0.0,1.0,1.0,8
ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.24125055728934464,0.7587494427106555,1.0,9
CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,,1,0.0,0.625,0.625,2
O=Cc1ccc(o1)[N+](=O)[O-],,1,0.006524787815784454,0.531936750645754,0.5384615384615384,69
C1CCC2C(C1)CC1(CC2)CO1,,0,0.40380621598395877,0.22119378401604123,0.625,11
ONc1ccc2c(n1)n1cccc(c1n2)C,,1,0.0,0.45454545454545453,0.45454545454545453,7
Nc1cc(C)c(c(c1)[N+](=O)[O-])N,,1,0.12952263181459608,0.5627850604930962,0.6923076923076923,11
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,,0,0.3834815457828982,0.09020266474341752,0.47368421052631576,48
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],,1,0.3724137931034483,0.6275862068965518,1.0,5
[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5909090909090909,0.0,0.5909090909090909,3
[O-][N+](=O)OOC(=O)C,,,,,0.2,0
CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,1.0,0.0,1.0,6
CCCn1c(OCCC)nc2c(c1=O)cccc2,,0,0.5500948766603416,0.14990512333965844,0.7,7
OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.07601074477561014,0.3357539611067429,0.4117647058823529,9
CCCCN(C[C@@H](CCO)O)N=O,,1,0.0,0.7142857142857143,0.7142857142857143,7
[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,,1,0.0,0.6666666666666666,0.6666666666666666,4
Oc1cc(O)c2c(n1)cccc2,,1,0.18014310382150253,0.3583184346400359,0.5384615384615384,131
COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,,0,0.2894736842105263,0.2894736842105263,0.5789473684210527,2
O=C(C(Br)(C)C)Nc1ccccc1,,1,0.2266005458510468,0.22794490869440773,0.45454545454545453,84
CCN(c1ccccc1)N,,0,0.1883452188850138,0.11165478111498621,0.3,15
COc1nsc2c1ccc(c2)[N+](=O)[O-],,1,0.0,0.75,0.75,4
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,,0,0.8333333333333335,0.0,0.8333333333333334,4
Nc1ccc2c(n1)no[n+]2[O-],,1,0.0,0.2777777777777778,0.2777777777777778,4
O=NN(CC(=O)C)CC(=O)C,,1,0.07648367635103333,0.4235163236489667,0.5,15
O=C(Nc1c(C)cccc1C)CN1CCCC1=O,,0,0.2598184216696254,0.12907046721926346,0.3888888888888889,17
C(C1OC1)Cc1ccccc1,,1,0.0,1.0,1.0,7
O=C1C=C(N)c2c(C1=O)cccc2,,1,0.0,0.5384615384615384,0.5384615384615384,2
CC(Br)Br,,,,,0.14285714285714285,0
Cc1cc2ccccc2c(c1)C,,1,0.243486544415337,0.556513455584663,0.8,21
O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,,0,0.21166892808683851,0.06105834464043419,0.2727272727272727,4
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,,0,0.24769896402201413,0.17335366755693318,0.42105263157894735,13
COCCN(c1c(C)cccc1C)C(=O)C(=O)O,,0,0.47368421052631576,0.0,0.47368421052631576,9
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,,1,0.08683279761504438,0.9131672023849555,1.0,25
CCCCCCC[C@@H]1CCC(=O)O1,,0,1.0,0.0,1.0,2
OS(=O)(=O)O.Nc1ccc(c(c1)C)N,,1,0.15437231396085382,0.545627686039146,0.7,120
O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,,1,0.3666666666666667,0.6333333333333333,1.0,2
CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],,1,0.25573987467721043,0.2705759147964737,0.5263157894736842,77
c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,,1,0.0,0.75,0.75,17
OCCCc1ccccc1,,0,0.27619430778626175,0.1682501366581827,0.4444444444444444,53
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,,0,0.6363636363636364,0.0,0.6363636363636364,3
O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl,,0,0.962962962962963,0.0,0.9629629629629629,9
COc1ccc(cc1)C1OC1C,,1,0.2687025540803942,0.2767519913741513,0.5454545454545454,82
[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,,1,0.48148148148148157,0.5185185185185186,1.0,3
[O-][N+](=O)/C=C/c1ccco1,,0,0.27847468659162067,0.13329001929073223,0.4117647058823529,11
Cc1ccc(c(c1)C)O,,0,0.6666666666666666,0.0,0.6666666666666666,4
OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.30510498261412977,0.6472759697668226,0.9523809523809523,36
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,,0,0.36666666666666664,0.0,0.36666666666666664,9
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,,0,0.5233935675943886,0.4766064324056114,1.0,11
CCCCN(CC)CC,,0,0.625,0.0,0.625,2
CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,,0,0.7878787878787878,0.0,0.7878787878787878,2
N#N=NCC1OC(O)C(C(C1O)O)O,,1,0.06626026801144083,0.3504063986552259,0.4166666666666667,19
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,,1,0.21483375959079282,0.7851662404092071,1.0,6
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.4072229589649078,0.013829672614039567,0.42105263157894735,56
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,,0,0.4,0.0,0.4,3
COc1cccc(c1C(=O)N)OC,,1,0.19865851927642034,0.22991290929500816,0.42857142857142855,67
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,,1,0.0,0.7666666666666667,0.7666666666666667,10
OC(=O)C1(N)CCCC1,,1,0.11764705882352941,0.1323529411764706,0.25,2
O=c1ccc2c(o1)cc1c(c2)cco1,,1,0.16426476554031139,0.550020948745403,0.7142857142857143,5
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,,0,1.0,0.0,1.0,9
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,,1,0.204363282583799,0.7956367174162009,1.0,274
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,,1,0.0,0.8,0.8,4
OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,,0,0.5789473684210527,0.0,0.5789473684210527,6
CCCCCl,,0,0.8333333333333334,0.0,0.8333333333333334,2
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,,0,0.48950741809538934,0.1947031082204001,0.6842105263157895,10
[O-][N+]1(C)CCC(=CC1)c1ccccc1,,0,0.23529411764705882,0.0,0.23529411764705882,2
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.04597915222090545,0.9540208477790946,1.0,91
[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],,1,0.35779816513761475,0.39220183486238536,0.75,2
Clc1ccc(cc1)[N+](=O)[O-],,1,0.05934962211677602,0.7406503778832241,0.8,12
Nc1cnc2c(c1)nc1n2cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,2
OC[C@H](COP(=O)(O)O)O.[K+].[K+],,0,0.7460775823771716,0.15392241762282838,0.9,19
Nc1ccc(c(c1C)N)/N=N/c1ccccc1,,1,0.0,1.0,1.0,5
OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,,0,0.7993056581474369,0.20069434185256313,1.0,7
CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,1.0,0.0,1.0,5
OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.08572789994426627,0.9142721000557337,1.0,36
CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,,1,0.22132944505128535,0.36200388828204805,0.5833333333333334,28
[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,,1,0.043643490213852845,0.9563565097861471,1.0,81
[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],,1,0.14927803712951906,0.47572196287048096,0.625,4
Nc1ccc2c(c1N=Nc1ccccc1)cccc2,,1,0.2830188679245283,0.7169811320754716,1.0,5
Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,,0,0.75,0.0,0.75,2
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],,1,0.021078568051497774,0.7971032501303205,0.8181818181818182,85
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,0.7692307692307693,0.7692307692307693,14
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.0,0.888888888888889,0.8888888888888888,29
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,,1,0.29855843543214466,0.5347748979011887,0.8333333333333334,7
OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,,0,0.3225806451612903,0.0,0.3225806451612903,5
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,,1,0.23211542424878623,0.6769754848421228,0.9090909090909091,16
Cn1c(N)nc2c1cccc2,,1,0.11830345611406726,0.5483632105525994,0.6666666666666666,12
S(Cc1ccccc1)Cc1ccccc1,,0,0.3167253402536258,0.12771910419081856,0.4444444444444444,52
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.9333333333333333,0.0,0.9333333333333333,8
CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,,1,0.0,1.0,1.0,8
COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,,0,0.9464285714285714,0.0,0.9464285714285714,3
COCCl,,,,,0.16666666666666666,0
[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,,1,0.047077624926202086,0.42351061036791554,0.47058823529411764,92
[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],,0,0.31605199066671047,0.04109086647614669,0.35714285714285715,24
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,,1,0.0,0.6666666666666666,0.6666666666666666,2
[O-][n+]1cccc(c1)C1CCC(=O)N1C,,0,0.5882352941176471,0.0,0.5882352941176471,2
C=Cc1ccc(cc1)N,,1,0.0,0.625,0.625,2
N/N=c/1\sc2c(n1C)cccc2,,0,0.5226931880969296,0.3939734785697371,0.9166666666666666,6
Oc1cccc(c1)[N+](=O)[O-],,1,0.3489408866512749,0.45105911334872506,0.8,14
Nc1nc2c(n1C)cc1c(n2)nccc1,,1,0.061140205033905846,0.4651755844397783,0.5263157894736842,18
ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,,1,0.0,0.46153846153846156,0.46153846153846156,2
Nc1nc2c(s1)cccc2,,0,0.5384615384615384,0.0,0.5384615384615384,2
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,,0,0.9110746191840379,0.08892538081596202,1.0,6
OOC(N=NC)(C)C,,1,0.18232044198895028,0.31767955801104975,0.5,3
c1ccc(cc1)NN=Nc1ccccc1,,1,0.35000000000000003,0.65,1.0,2
OCP(CO)(CO)CO,,,,,0.5,1
O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,6
BrCCOC(=O)C=C,,0,0.2777777777777778,0.2777777777777778,0.5555555555555556,2
CC(NCC(c1ccc2c(c1)cccc2)O)C,,1,0.13907788760599402,0.36092211239400607,0.5,265
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7777777777777779,0.7777777777777778,18
CCOc1ccc2c(c1)sc(n2)N,,1,0.20511189042069392,0.4615547762459727,0.6666666666666666,27
CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,,1,0.0,0.8695652173913043,0.8695652173913043,9
[O-][N+](=O)c1ccc(c(c1)O)N,,1,0.13405848166540926,0.6159415183345908,0.75,10
Cc1ccncc1,,0,0.307450742392593,0.06754925760740699,0.375,32
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,,0,0.4294676692057295,0.10386566412760381,0.5333333333333333,7
Nc1ccc(cc1)S(=O)(=O)N,,1,0.17055289154255013,0.32944710845744984,0.5,107
CSc1nnc(c(=O)n1N)C(C)(C)C,,,,,0.29411764705882354,1
O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,,0,0.25,0.0,0.25,4
COc1cc(Cl)nnc1c1ccccc1,,0,0.4124416166715982,0.23041552618554473,0.6428571428571429,14
Cc1ccc2c(c1)c1cc(C)ccc1cc2,,1,0.16148888282635382,0.7135111171736461,0.875,16
CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],,1,0.27067669172932335,0.6293233082706767,0.9,3
Sc1[nH]cnc2-c1ncn2,,1,0.0,1.0,1.0,2
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,,1,0.0,0.8461538461538461,0.8461538461538461,15
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,,0,0.7692307692307693,0.0,0.7692307692307693,9
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,,1,0.0,1.0,1.0,21
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,,1,0.22444144862221369,0.548285824105059,0.7727272727272727,215
CCCCCC(=O)N,,0,0.4756940559061008,0.06976048954844455,0.5454545454545454,117
Cc1cccc2c1nn[nH]2,,1,0.27522935779816515,0.2803261977573905,0.5555555555555556,2
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
COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,,0,0.3812699129865779,0.2853967536800887,0.6666666666666666,5
BrC(C(Br)(Br)Br)Br,,,,,0.14285714285714285,0
Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],,1,0.0,0.6896551724137931,0.6896551724137931,2
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,0.9428571428571427,0.9428571428571428,8
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,,0,0.41322475093858524,0.12010858239474807,0.5333333333333333,28
OC(=O)CCCc1c[nH]c2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2
O=NC([N+](=O)[O-])(C)C,,0,0.1111111111111111,0.1111111111111111,0.2222222222222222,2
BrC(C1=C(Br)C(=O)OC1O)Br,,1,0.0,0.46153846153846156,0.46153846153846156,11
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,,0,0.6153846153846154,0.0,0.6153846153846154,3
OC1C=Cc2c(C1O)ccc1c2cccc1,,1,0.11340766656026459,0.8865923334397353,1.0,34
COc1ccc(cc1)[N+](=O)[O-],,1,0.1644025047349453,0.6537793134468729,0.8181818181818182,11
CCCCCCc1ccc(cc1O)O,,0,0.6923076923076923,0.0,0.6923076923076923,2
ClCC[N+](C)(C)C.[Cl-],,0,0.8333333333333334,0.0,0.8333333333333334,2
ClC1OC1CBr,,1,0.0,1.0,1.0,5
OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,,1,0.0,0.7,0.7,2
CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,,1,0.22520442796897072,0.27479557203102933,0.5,33
CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,11
Cc1cc(cc(c1)C)[N+](=O)[O-],,1,0.23017408123791103,0.4061895551257253,0.6363636363636364,6
CCCCCC(/C=C/C=O)O,,0,0.3609116003235337,0.06765982824789483,0.42857142857142855,59
CCCCCC(=O)OCC=C,,0,0.9266020384783802,0.07339796152161987,1.0,111