diff options
| author | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
| commit | 08e5768e9a446db8ab95152d2e9403a0e635ec63 (patch) | |
| tree | 6f4486c6bfd84b69febcb9d3a4d9de8fee1b1a26 /models/mutagenicity-mp2d/crossvalidation/8/test/predictions | |
| parent | a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff) | |
cdk predictions fixed
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/8/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/8/test/predictions | 1650 |
1 files changed, 825 insertions, 825 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/8/test/predictions b/models/mutagenicity-mp2d/crossvalidation/8/test/predictions index 3b656f5..147a966 100644 --- a/models/mutagenicity-mp2d/crossvalidation/8/test/predictions +++ b/models/mutagenicity-mp2d/crossvalidation/8/test/predictions @@ -1,831 +1,831 @@ -CCn1c(N)nc2c1ccc1c2nc(cn1)C,,1,0.0,1.0,1.0,3 -SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.18509064219082405,0.8149093578091761,1.0,10 -ClN1C(=O)N(C(C1=O)(C)C)Cl,,,,,0.13333333333333333,0 -CCCC[C@H](COC[C@H]1CO1)CC,,0,0.4551079802200255,0.12822535311330788,0.5833333333333334,98 -Nc1ccc2c(c1)[nH]c1c2cccc1,,1,0.0,0.75,0.75,12 -O=NN(c1ccccc1)COC(=O)C,,1,0.10808209497662898,0.2765332896387557,0.38461538461538464,25 -CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,,1,0.12078333359206418,0.643922548760877,0.7647058823529411,6 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,,0,0.7037037037037037,0.0,0.7037037037037037,6 -c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,,1,0.09189083055173768,0.4535637149028077,0.5454545454545454,6 -Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,,0,0.7272727272727273,0.0,0.7272727272727273,7 -Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,,0,0.4860039587048774,0.22232937462845595,0.7083333333333334,21 -COc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,9 -Cl[Cu]Cl,,,,,0.0,0 -O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,,0,0.22050815568012982,0.08383967040682669,0.30434782608695654,14 -CC(=O)Nc1snc2c1cccc2,,0,0.43830570902394106,0.22836095764272557,0.6666666666666666,6 -N#N=Nc1nc2c(n1C)ccc1c2cccc1,,1,0.0,0.7500000000000001,0.75,2 -O1C[C@@H]1COc1ccccc1,,1,0.0,0.8888888888888888,0.8888888888888888,18 -CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,1.0,1.0,8 -COC(=O)c1ccccc1S(=O)(=O)N,,0,0.4059698181790206,0.06069684848764603,0.4666666666666667,46 -BrCC(=C)Br,,,,,0.14285714285714285,0 -OC(=O)O.N.N,,0,1.0,0.0,1.0,2 -c1ccc2c(c1)[nH]c1c2ccnc1,,1,0.1217921866516731,0.37820781334832687,0.5,291 -Cc1cc2ccccc2c2c1cc1ccccc1c2,,1,0.12695775904703122,0.8730422409529687,1.0,61 -Oc1ccc2c(c1)[nH]c1c2ccnc1C,,1,0.0,0.6666666666666666,0.6666666666666666,2 -O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,1.0,0.0,1.0,6 -CCC(=O)OCc1cccc(c1)[N+](=O)[O-],,0,0.44034650897395994,0.42632015769270676,0.8666666666666667,6 -COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,,1,0.22134421314201577,0.5911557868579844,0.8125,13 -Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,0,0.4768211920529801,0.2731788079470199,0.75,3 -COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.7222222222222222,0.7222222222222222,2 -COC(=O)C(=C)C,,0,0.44183715757522524,0.1137183979803303,0.5555555555555556,33 -C1CCC2C(C1)c1ccccc1C1C2O1,,0,0.6875,0.0,0.6875,2 -COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,,1,0.0,0.7142857142857143,0.7142857142857143,2 -c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,,1,0.1608542849418762,0.6169234928359016,0.7777777777777778,9 -CCCCCCCCCCCCCCCCCC1=NCCN1CCO,,0,0.2512939192472006,0.015372747419466076,0.26666666666666666,48 -Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,,1,0.18259941927483417,0.5674005807251659,0.75,12 -Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],,0,0.6666666666666666,0.0,0.6666666666666666,2 -OC(=O)Cc1ccc(cc1)N,,1,0.14292778461920716,0.35707221538079287,0.5,117 -CNc1snc2c1cccc2,,0,0.6153846153846154,0.0,0.6153846153846154,7 -OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,,0,0.9583333333333334,0.0,0.9583333333333334,2 -CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,12 -Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,,1,0.08075524947466908,0.7374265687071491,0.8181818181818182,9 -[O-][N+](=O)c1cccc2c1snc2,,1,0.0,0.5714285714285714,0.5714285714285714,3 -Clc1ccccc1Cl,,0,0.8,0.0,0.8,3 -Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,,1,0.0,0.7,0.7,5 -c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,,1,0.0,0.8,0.8,5 -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,,0,0.7297297297297297,0.0,0.7297297297297297,5 -O=NN(C(=N)N[N+](=O)[O-])C,,1,0.0,0.6153846153846154,0.6153846153846154,4 -ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,,1,0.3243243243243243,0.3423423423423423,0.6666666666666666,2 -OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,,0,0.5769230769230769,0.0,0.5769230769230769,4 -CSCNc1ccccc1C(=O)C,,1,0.20638383843272393,0.25515462310573767,0.46153846153846156,16 -O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],,1,0.07103584034754278,0.9289641596524574,1.0,13 -[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,,1,0.23799578142248856,0.6620042185775115,0.9,10 -OCc1ccccc1,,0,0.5714285714285714,0.0,0.5714285714285714,2 -O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],,1,0.0,0.65,0.65,2 -COc1c2ccccc2nc2c1cco2,,1,0.1787095989973887,0.5271727539437878,0.7058823529411765,8 -Nc1ccc2c(c1)c1ccccc1cc2,,1,0.14891289484479692,0.851087105155203,1.0,19 -[O-][N+](=O)c1ccc2c(c1)cc[nH]2,,1,0.0,0.8461538461538461,0.8461538461538461,3 -C=CCCCC[C@@H]1OC1,,1,0.0,0.6,0.6,2 -O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,,0,0.8153720898297139,0.18462791017028607,1.0,24 -CC(=O)Nc1cccc(c1)C,,1,0.29034558661677307,0.5278362315650452,0.8181818181818182,8 -NCCNCCNCCN,,1,0.3932584269662921,0.6067415730337078,1.0,5 -CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6470588235294118,0.0,0.6470588235294118,2 -[O-][N+](=O)[C@@H](CC)C,,0,0.4764071120589735,0.14859288794102646,0.625,15 -Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,4 -O=CN(N=O)C,,1,0.05380434782608696,0.246195652173913,0.3,6 -O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,,1,0.0,0.631578947368421,0.631578947368421,2 -Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.0885897597805066,0.8002991291083823,0.8888888888888888,28 -BrCCCCCCCC(=O)O,,0,0.5726939181630789,0.052306081836921085,0.625,39 -CN1CCC=C2C1CCc1c2nc(s1)N,,,,,0.34615384615384615,1 -S1CCSCC1,,,,,1.0,1 -c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,,1,0.0,1.0,1.0,5 -ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,,1,0.08944573514769333,0.5105542648523066,0.6,11 -OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,,1,0.07677929393712771,0.9232207060628723,1.0,27 -CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,,0,0.4329718902300202,0.06702810976997979,0.5,24 -Cc1ccc2c(c1)c(C)c1c(c2)cccc1,,1,0.12357044606012971,0.6764295539398705,0.8,47 -NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.6956521739130435,0.0,0.6956521739130435,2 -c1ccc2c(c1)oc1c2cccc1,,1,0.15,0.44999999999999996,0.6,4 -Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,,1,0.1551055895416073,0.8448944104583928,1.0,28 -COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],,0,0.5,0.0,0.5,24 -Nc1ccc(c(c1)[N+](=O)[O-])C,,1,0.0,0.75,0.75,17 -COP(=O)(O)O,,0,0.4693572496263079,0.19730941704035873,0.6666666666666666,4 -CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,,0,0.619268189354937,0.032905723688541305,0.6521739130434783,28 -O=c1nc[nH]c2c1cccc2,,1,0.35182804639210874,0.6481719536078913,1.0,109 -Cc1cc(nc(n1)O)C1CC1,,0,0.5,0.0,0.5,5 -O=c1n(CC2CO2)sc2c1cccc2,,1,0.0,0.5789473684210527,0.5789473684210527,2 -ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,,1,0.1507267181051498,0.5861153871580079,0.7368421052631579,4 -ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,,1,0.11722396727167182,0.1684903184426139,0.2857142857142857,17 -CC(C(=O)N(Cc1ccccc1)C)Br,,1,0.11933031687300656,0.3806696831269934,0.5,33 -Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,,1,0.09275541795665634,0.9072445820433438,1.0,28 -CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,7 -O=C(Nc1ccc(cc1)C)CC(=O)C,,0,0.6923076923076923,0.0,0.6923076923076923,3 -N#CCCC(=O)CCc1ccc(cc1)C(=O)O,,0,0.3190066034827633,0.030993396517236715,0.35,22 -OCc1occ(c(=O)c1)O,,1,0.1652892561983471,0.19185360094451,0.35714285714285715,2 -CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,,0.7714285714285715,1 -Nc1ccc(cc1)N.Cl.Cl,,1,0.14242652599849284,0.6075734740015072,0.75,5 -[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],,1,0.19090909090909092,0.8090909090909091,1.0,7 -C/C=C/1\C[C@H]2C[C@@H]1C=C2,,,,,0.16666666666666666,0 -CCOc1snc(n1)C(Cl)(Cl)Cl,,,,,0.3333333333333333,1 -CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,,0,0.7272727272727273,0.0,0.7272727272727273,3 -Oc1cccc(c1C)O,,0,0.3306359206190832,0.29436407938091674,0.625,161 -CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,,1,0.0,1.0,1.0,10 -NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,,0,0.4631095338992081,0.03689046610079183,0.5,11 -Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.0,0.8888888888888888,0.8888888888888888,7 -Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,,1,0.0,0.7777777777777778,0.7777777777777778,3 -[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],,1,0.07594842719659646,0.608262099119193,0.6842105263157895,336 -ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.2057568740874493,0.339697671367096,0.5454545454545454,48 -Nc1ccc(cc1)[N+](=O)[O-],,1,0.03817248012056555,0.7396052976572122,0.7777777777777778,20 -O=Nc1ccc(cc1)c1ccccc1,,1,0.0,0.875,0.875,5 -ClCc1ccc(cc1)F,,1,0.19526543349864672,0.3761631379299247,0.5714285714285714,37 -[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.1761756855705411,0.5738243144294589,0.75,5 -c1ccc2c(c1)scn2,,1,0.2326351030317678,0.26736489696823224,0.5,21 -Nc1ccc(cc1)c1ccccc1,,1,0.15876015876015875,0.6983826983826984,0.8571428571428571,22 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,,1,0.0,1.0,1.0,8 -Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,,1,0.0,0.6363636363636364,0.6363636363636364,2 -Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,,0,0.40520694259012013,0.02336448598130841,0.42857142857142855,17 -Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,10 -O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,,1,0.14832835612443157,0.3516716438755684,0.5,10 -Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,,1,0.1551055895416073,0.8448944104583928,1.0,28 -C/C(=C/COC(=O)C)/CCC=C(C)C,,0,0.4717858179125421,0.02821418208745786,0.5,20 -Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,7 -O=Nc1[nH]cnc1c1ccccc1,,1,0.11521443764582416,0.3847855623541758,0.5,15 -Clc1cccc2c1nccc2,,1,0.23450305101006677,0.2654969489899332,0.5,165 -O=C1c2ccccc2-c2c1cccc2,,1,0.3373918128654971,0.4403859649122807,0.7777777777777778,14 -COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,,0,0.6065004681540959,0.07531771366408599,0.6818181818181818,19 -COc1ccc(cc1)C(C=C)O,,1,0.23866322369869275,0.2946701096346406,0.5333333333333333,78 -CC/N=[N+](/CC)\[O-],,0,1.0,0.0,1.0,3 -CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,,1,0.35001979749985856,0.6499802025001413,1.0,13 -Clc1cccc(n1)Cl,,0,0.30147058823529416,0.1985294117647059,0.5,7 -ClCCN(c1cnc(nc1O)O)CCCl,,0,0.277452491011813,0.05588084232152029,0.3333333333333333,5 -CNC(=O)CSP(=S)(OC)OC,,0,0.4688629309181424,0.10256564051042899,0.5714285714285714,7 -Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,,1,0.1545437098137236,0.5845867249688851,0.7391304347826086,9 -Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.09275541795665634,0.9072445820433438,1.0,28 -CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,,1,0.1857142857142857,0.6142857142857143,0.8,4 -[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,,1,0.03617213998805508,0.8804945266786116,0.9166666666666666,78 -ClCCN(C(=O)NC1CCC(CC1)C)N=O,,1,0.0,1.0,1.0,2 -COP(=S)(OC)Cl,,,,,0.125,0 -CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,,0,0.5833333333333333,0.41666666666666663,1.0,2 -COCCOCCOCCOC,,0,0.5714285714285714,0.42857142857142855,1.0,2 -O=Cc1cccc(c1)[N+](=O)[O-],,1,0.07588712575066071,0.7422946924311575,0.8181818181818182,10 -O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,,,,,1.0,1 -Fc1ccc2c(n1)cccc2,,1,0.1356919159067598,0.31885353863869476,0.45454545454545453,160 -Nc1cccc2c1cccc2,,1,0.11965210396661807,0.8803478960333819,1.0,22 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,,0,1.0,0.0,1.0,24 -CC(=O)c1ccccn1,,1,0.19220074594558137,0.22446592072108532,0.4166666666666667,17 -C[C@@H]1CNC[C@H](O1)C,,0,0.3136119591535951,0.11495946941783344,0.42857142857142855,4 -CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,,0,0.7480708411132746,0.2519291588867254,1.0,9 -[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,,1,0.03410962651339672,0.9658903734866032,1.0,97 -OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,,,,,0.42857142857142855,1 -CN=NO,,1,0.0,1.0,1.0,2 -CCCCN(CCC(=O)C)N=O,,1,0.0,0.5833333333333334,0.5833333333333334,6 -OCc1ccc(cc1)NNC(=O)C,,0,0.3765219946430118,0.20681133869032164,0.5833333333333334,22 -OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],,0,0.6330439332861605,0.3269560667138396,0.96,5 -c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,,1,0.16658512816409832,0.6515966900177198,0.8181818181818182,9 -OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,,0,0.8571428571428571,0.0,0.8571428571428571,5 -O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,,,,,0.3076923076923077,1 -CC(NC(=O)Nc1ccccc1)C,,0,0.5090662287886296,0.03638831666591578,0.5454545454545454,39 -CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,,0,0.5833333333333334,0.0,0.5833333333333334,5 -Nc1ccc2c(c1)cc1c(c2)cccc1,,1,0.11004269170705985,0.7649573082929402,0.875,16 -Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,,1,0.06526348881211778,0.43473651118788226,0.5,95 -NNCCO,,0,0.22266700025018762,0.06304728546409807,0.2857142857142857,9 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,,0,0.7886114382200764,0.2113885617799236,1.0,29 -O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,,1,0.1461666604550487,0.8538333395449513,1.0,39 -OC[C@@H]1SCCN1N=O,,1,0.1621287057122198,0.30453796095444685,0.4666666666666667,7 -OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,,0,0.49551194615900507,0.24361848862360355,0.7391304347826086,9 -O=C(Nc1snc2c1cccc2)Nc1ccccc1,,0,0.32030291032620867,0.10826851824521984,0.42857142857142855,47 -Fc1c(F)c(F)c(c(c1Cl)F)Cl,,0,0.8333333333333334,0.0,0.8333333333333334,2 -Oc1ncc2c3c1ccc1c3c(cc2)ccc1,,1,0.11435244143587482,0.43110210401867055,0.5454545454545454,232 -Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],,1,0.0,0.625,0.625,3 -Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,,0,0.5619482995906147,0.07441533677302169,0.6363636363636364,36 -C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,,1,0.1683635071969023,0.8316364928030976,1.0,252 -ON1C(C)(C)CCCC1(C)C,,0,0.24179620034542315,0.2026482440990213,0.4444444444444444,5 -N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],,,,,0.21428571428571427,1 -CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,,1,0.0,0.5833333333333334,0.5833333333333334,3 -COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,,1,0.0,0.21428571428571427,0.21428571428571427,4 -C/C=C/C,,0,0.2983050847457627,0.10169491525423728,0.4,3 -OCCN(C(=O)Nc1ccccc1)C,,0,0.6127198016499104,0.05394686501675622,0.6666666666666666,30 -Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.0,1.0,1.0,5 -N#Cc1ccccc1C,,0,0.3103361486717058,0.23511839678283958,0.5454545454545454,88 -CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,,0,0.36221826063383217,0.10444840603283446,0.4666666666666667,27 -COc1nncc2c1cncc2,,0,0.7142857142857143,0.0,0.7142857142857143,2 -CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,,,,,0.18333333333333332,0 -Oc1cc(Cl)c(cc1Cl)O,,0,0.7142857142857143,0.0,0.7142857142857143,2 -Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,,1,0.1422150732681185,0.5577849267318815,0.7,8 -Nc1nc(N)nc(n1)N,,0,0.4781307641451827,0.021869235854817308,0.5,16 -OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C,,0,0.42105263157894735,0.0,0.42105263157894735,21 -ClCc1ccc(cc1)Cl,,0,0.3736440339200137,0.19778453750855757,0.5714285714285714,119 -OCN=N,,,,,0.1111111111111111,0 -OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,,0,0.5421940928270043,0.45780590717299574,1.0,6 -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)cccc2,,1,0.08323298774057093,0.8230170122594289,0.90625,19 -Nc1cccc2c1cc1ccccc1n2,,1,0.0,0.6923076923076923,0.6923076923076923,11 -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,,1,0.11383352253642713,0.3504521917492872,0.4642857142857143,44 -OC(CN=[N+]=[N-])CN=[N+]=[N-],,1,0.0,0.5555555555555556,0.5555555555555556,7 -Clc1cc(Cl)nc(n1)N,,,,,0.3333333333333333,1 -Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,,1,0.17328218494428693,0.8267178150557131,1.0,9 -[N-]=[N+]=NC[C@H](C(=O)O)N,,1,0.27054586184658846,0.27490868360795695,0.5454545454545454,26 -NC(=O)c1cccnc1,,0,0.3561329088329673,0.1105337578336994,0.4666666666666667,31 -O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,,0,1.0,0.0,1.0,3 -OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,,0,0.32908479376880867,0.2899628252788104,0.6190476190476191,2 -[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],,1,0.028445339469997638,0.9715546605300023,1.0,100 -CC1=CC1,,,,,0.18181818181818182,0 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,,0,0.14923934457381458,0.0815298861954162,0.23076923076923078,11 -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,,0,0.2099431461471033,0.06783463163067448,0.2777777777777778,15 -CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.055449192251426124,0.37312223632000246,0.42857142857142855,225 -N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0908982116250291,0.7366879952715227,0.8275862068965517,8 -Cc1nnc(c(=O)n1N)c1ccccc1,,0,0.23529411764705882,0.0,0.23529411764705882,3 -C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C,,0,0.34341219087702685,0.08515923769440172,0.42857142857142855,17 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.4656766601288877,0.03432333987111236,0.5,28 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,,0,0.5510690518351149,0.04893094816488511,0.6,30 -OC(=O)c1cccc(c1N)O,,0,0.32524400666775516,0.1747559933322449,0.5,128 -C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,,0,1.0,0.0,1.0,2 -CC(=O)OCC12OOC2(C)c2c(O1)cccc2,,1,0.21394007072399035,0.39717104038712087,0.6111111111111112,3 -NCCN1CCNCC1,,1,0.2222222222222222,0.4444444444444444,0.6666666666666666,3 -C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,,0,0.5454545454545454,0.0,0.5454545454545454,3 -CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,,0,0.3563348416289593,0.17307692307692307,0.5294117647058824,3 -COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,,1,0.3126108618306946,0.3692073199874872,0.6818181818181818,14 -COP(=O)(OC=C(Cl)Cl)OC,,0,0.14416775884665792,0.10583224115334207,0.25,5 -OC(=O)c1ccccc1.[Na+],,0,0.8333333333333335,0.0,0.8333333333333334,4 -Clc1nnc(c(c1)O)c1ccccc1,,0,0.5065975908240385,0.13625955203310441,0.6428571428571429,12 -[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0,0.8275862068965517,0.8275862068965517,5 -OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,,,,,0.3,1 -OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,,0,0.9090909090909091,0.0,0.9090909090909091,6 -CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,,0,1.0,0.0,1.0,3 -CC(OS(=O)(=O)c1ccc(cc1)C)C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,2 -Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,1.0,1.0,9 -ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,,1,0.0,1.0,1.0,2 -OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,,1,0.0,0.9333333333333333,0.9333333333333333,12 -CCCCCCC1OC1,,0,0.7903225806451613,0.20967741935483872,1.0,10 -Cc1ccccn1,,1,0.22420780935350199,0.275792190646498,0.5,36 -Clc1ccc(c(n1)C(=O)O)Cl,,0,0.4521677807076716,0.04783221929232845,0.5,7 -Cl[C@H]1O[C@H]1CBr,,1,0.0,1.0,1.0,5 -[O-][N+](=O)c1cccc(c1Cl)Cl,,1,0.21209264745488823,0.6060891707269299,0.8181818181818182,7 -CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,,0,0.6375335021997189,0.04667702411607056,0.6842105263157895,13 -CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.200180095549656,0.390728995359435,0.5909090909090909,19 -Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,,0,0.2528886309644263,0.13996851189271653,0.39285714285714285,5 -Cc1cc(C)nc(n1)N,,0,0.6666666666666666,0.0,0.6666666666666666,7 -Sc1ncnc2c1[nH]cn2,,1,0.0,1.0,1.0,2 -OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,,0,0.20670800346052856,0.08495866320613812,0.2916666666666667,23 -CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,,1,0.23600066547330378,0.7639993345266963,1.0,84 -COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,,,,,0.5,1 -CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,,1,0.3229213553715548,0.6770786446284451,1.0,12 -Clc1ccc(cc1)c1nc2c(o1)cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5 -BrCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.7272727272727273,0.7272727272727273,7 -CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,,0,0.9583333333333334,0.0,0.9583333333333334,3 -CN(c1nc2c(n1C)ccc1c2cccn1)C,,1,0.0,0.7058823529411765,0.7058823529411765,6 -COc1ccc(cc1)Nc1ccc(cc1)OC,,0,0.28973843058350096,0.28169014084507044,0.5714285714285714,2 -NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.005972175186050478,0.4940278248139495,0.5,57 -O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,,1,0.17556081928382333,0.5244391807161767,0.7,6 -COC(=O)C(=C)Cl,,1,0.01801266825019794,0.23198733174980207,0.25,15 -C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,,1,0.16484385249290512,0.41410351592814754,0.5789473684210527,53 -CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,,0,0.22426188502776953,0.17573811497223044,0.4,18 -CCCCCCCCCCCCOC[C@@H]1OC1,,1,0.17857142857142858,0.8214285714285714,1.0,4 -Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.17276414912111263,0.6272358508788874,0.8,10 -CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7222222222222222,0.7222222222222222,7 -COc1c2ccc(cc2nc2c1cco2)O,,1,0.0962772785622593,0.5879332477535302,0.6842105263157895,6 -[O-][N+](=O)c1ccnc2c1cccc2,,0,0.28796400449943754,0.28346456692913385,0.5714285714285714,2 -CCCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3 -CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,12 -COc1cccc2c1C(=O)c1c(C2=O)cccc1,,1,0.0,0.7142857142857142,0.7142857142857143,5 -Clc1ccc(cc1)CC1OC1,,1,0.0,1.0,1.0,5 -OCCNCCO,,0,0.35626835626835623,0.21516021516021513,0.5714285714285714,16 -Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.11775776665993327,0.7952857116009362,0.9130434782608695,14 -O=CC=C(Cl)Cl,,1,0.0,0.3333333333333333,0.3333333333333333,8 -[O-][n+]1ncc2c(c1)nccc2,,1,0.222995587873271,0.4693121044344213,0.6923076923076923,63 -O=C(c1ccccc1N)OC1CCCCC1,,0,0.6153846153846154,0.0,0.6153846153846154,2 -OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,,1,0.0,0.6111111111111112,0.6111111111111112,2 -COC(=O)C1(OC1(CC)C(O)C)C(=O)N,,1,0.0,0.5,0.5,8 -CCCCCCCCCC[C@@H]1OC1,,0,0.7903225806451613,0.20967741935483872,1.0,10 -Oc1ccc(c2c1cccc2)O,,1,0.33721159534608564,0.6627884046539144,1.0,11 -NCCCN,,0,0.5330973451327433,0.06690265486725663,0.6,14 -O1CCOCCOc2c(OCCOCC1)cccc2,,0,0.30013540040947817,0.09986459959052187,0.4,31 -BrCc1ccc(cc1)[N+](=O)[O-],,0,0.8181818181818182,0.0,0.8181818181818182,3 -COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.875,0.0,0.875,2 -O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,,0,0.7142857142857143,0.0,0.7142857142857143,3 -OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,,1,0.3160665399536714,0.3839334600463285,0.7,46 -c1ccc2c(n1)cnnc2,,0,0.3589743589743589,0.17948717948717946,0.5384615384615384,3 -CO/C(=C\C(=O)O)/C(=O)C(=C)C,0,0,0.35714285714285715,0.0,0.35714285714285715,6 -NN(c1ccc(cc1)C)c1ccc(cc1)C,,1,0.22189692753998913,0.2781030724600108,0.5,143 -NC(=O)N,,1,0.17583892617449665,0.2241610738255034,0.4,11 -COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,,0,0.46399395034754076,0.37811131281035393,0.8421052631578947,53 -[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,,1,0.2665237006407708,0.35847629935922926,0.625,48 -ClCc1ccccc1,,0,0.8,0.0,0.8,3 -Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,,1,0.17875452906230746,0.5485181982104198,0.7272727272727273,16 -O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,,1,0.14814814814814814,0.2962962962962963,0.4444444444444444,2 -COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,,1,0.20401128172986527,0.7959887182701347,1.0,4 -O=C(c1cnccc1C(F)(F)F)NCC(=O)N,,0,0.6111111111111112,0.0,0.6111111111111112,3 -CCc1cccc2c1[nH]c1c2CCOC1(C)CC,,0,1.0,0.0,1.0,4 -Cc1ccc(cc1)CC1OC1,,1,0.0,1.0,1.0,8 -COC(=O)Nc1nc2c([nH]1)cc(cc2)O,,0,0.6086956521739131,0.391304347826087,1.0,2 -CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,,1,0.0,1.0,1.0,2 -NCCCN1CCN(CC1)CCCN,,0,0.5797390841320554,0.045260915867944625,0.625,10 -OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,,0,0.3036634918583275,0.1463365081416725,0.45,17 -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,,0,0.49551194615900507,0.24361848862360355,0.7391304347826086,9 -CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,,1,0.2703698346011901,0.39629683206547656,0.6666666666666666,8 -O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2,,0,0.29722793018855936,0.16431053134990214,0.46153846153846156,33 -COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,,0,0.38636363636363635,0.38636363636363635,0.7727272727272727,2 -BrC(C1=C(Cl)C(=O)OC1O)Br,,1,0.0,0.5833333333333334,0.5833333333333334,5 -CCOC(=O)[C@@H](O)C,,0,0.28230823561839324,0.11769176438160678,0.4,45 -Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18 -CC(C(=O)N(c1ccc(cc1)Cl)O)C,,0,0.6153846153846154,0.0,0.6153846153846154,2 -c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,,1,0.0,1.0,1.0,29 -Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,,1,0.23219852849482478,0.4678014715051752,0.7,3 -OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,,1,0.09987750020867685,0.7236519115560289,0.8235294117647058,25 -C=CC(=O)NCCC[N+](C)(C)C,,0,0.33669545420801267,0.0918759743634159,0.42857142857142855,5 -O=C1OC(=O)c2c1cccc2,,0,0.40951457071577657,0.09048542928422341,0.5,45 -CCN(N=O)C=O,,1,0.0,0.36363636363636365,0.36363636363636365,4 -Cc1cccc(c1)c1nc2c(o1)cccc2,,0,0.9285714285714287,0.0,0.9285714285714286,4 -Cc1cnccn1,,0,0.45413346761055656,0.11729510381801488,0.5714285714285714,7 -[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,,0,0.5652173913043478,0.0,0.5652173913043478,4 -ClCCOP(=O)(OCCCl)OCCCl,,0,0.2073577019085756,0.16764229809142445,0.375,16 -OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,,0,0.3115251327742143,0.2440304227813413,0.5555555555555556,61 -O=C/C(=C/c1ccccc1)/Br,,1,0.1781616259536615,0.1854747376827022,0.36363636363636365,22 -Cc1cc(C)c(c(c1N)C)N,,1,0.2210451451597932,0.49324056912592124,0.7142857142857143,56 -C[C@@H](c1ccccc1)N(C)C,,0,0.8550623796989456,0.14493762030105442,1.0,12 -[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,,1,0.0,0.8235294117647058,0.8235294117647058,4 -CC([C@](C(=O)O)([C@H](O)C)O)C,,0,0.3076923076923077,0.0,0.3076923076923077,7 -O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.20427559785487923,0.4385815450022636,0.6428571428571429,40 -Clc1cccc(c1)Cl,,0,0.8,0.0,0.8,4 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,,0,0.75,0.0,0.75,7 -COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,,0,0.2727272727272727,0.0,0.2727272727272727,8 -NS(=O)(=O)c1ncn[nH]1,,0,0.38461538461538464,0.0,0.38461538461538464,2 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,,1,0.0,0.53125,0.53125,2 -O=NN(c1ccccc1)c1ccccc1,,0,0.17274918230332242,0.12725081769667757,0.3,12 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,,0,0.6785714285714286,0.0,0.6785714285714286,3 -Oc1ncnc2c1cccc2,,1,0.15506543122603317,0.2735059973453954,0.42857142857142855,108 -CCCC(=O)Cl,,1,0.16516516516516516,0.39039039039039053,0.5555555555555556,5 -CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7777777777777779,0.7777777777777778,11 -ClCCN(P(=O)(O)N)CCCl,,1,0.0,1.0,1.0,7 -CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,,1,0.18128199608050502,0.5330037182052094,0.7142857142857143,79 -[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,,1,0.2901852630626668,0.49242343258950727,0.782608695652174,5 -[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7272727272727273,0.7272727272727273,11 -Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,,0,1.0,0.0,1.0,5 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,,0,0.23094554418662397,0.10238778914670936,0.3333333333333333,13 -COC(=O)C=C,,0,0.36814820937161685,0.13185179062838315,0.5,35 -CCC(Nc1snc2c1cccc2)C,,0,0.7142857142857143,0.0,0.7142857142857143,4 -COc1ccc2c(c1)[nH]c1c2ccnc1C,,1,0.0,0.625,0.625,2 -N#CCCC#N,,0,0.3571865443425077,0.04281345565749235,0.4,7 -COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,,,,,0.1702127659574468,0 -CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,,0,0.3333333333333333,0.0,0.3333333333333333,14 -O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.8374127941350361,0.16258720586496392,1.0,11 -CCCOC(=O)c1ccc(cc1)O,,0,0.7692307692307693,0.0,0.7692307692307693,3 -ClCCCN(C)C,,1,0.18132217395910583,0.19367782604089415,0.375,8 -c1ccc2c(c1)cc1c3c2C=Cc3ccc1,,1,0.0,1.0,1.0,9 -c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,,1,0.09578193121344444,0.4336298334924379,0.5294117647058824,246 -S=P(N1CC1)(N1CC1)N1CC1,,,,,0.42857142857142855,1 -[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.0745134582989857,0.8254865417010144,0.9,10 -Nc1ccc(c(c1)C)N,,1,0.0,0.7142857142857143,0.7142857142857143,6 -[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,,1,0.0,0.6923076923076924,0.6923076923076923,5 -CCCCCCCCCCCl,,0,0.7457601956092316,0.08757313772410169,0.8333333333333334,129 -CNC1Cc2cccc3c2c(C1)ccc3.Cl,,1,0.0,0.9090909090909091,0.9090909090909091,2 -CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,,0,0.5500413564929694,0.4499586435070306,1.0,6 -Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,,1,0.08814790890117292,0.5960626174146166,0.6842105263157895,36 -CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,,0,1.0,0.0,1.0,4 -OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,,0,0.7619047619047619,0.0,0.7619047619047619,7 -N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,,0,0.5909090909090909,0.0,0.5909090909090909,2 -Brc1cc2cccnc2c(c1)C(=O)O,,0,0.6,0.0,0.6,3 -BrCC1=C(Br)C(=O)OC1,,1,0.0,0.5,0.5,7 -Oc1cc(O)cc(c1)O.O.O,,0,0.5507716707837413,0.19922832921625871,0.75,36 -NCC(=O)Nc1ccccc1,,1,0.4369027854468487,0.4519861034420402,0.8888888888888888,93 -CO/N=C(\c1ccccc1CO)/C(=O)NC,,0,0.5909090909090909,0.0,0.5909090909090909,7 +FC(C(F)(F)F)Cl,,,,,0.18181818181818182,0 +O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,,0,0.2611901003725329,0.12342528424285171,0.38461538461538464,21 +C1CCCCC[C@H]2[C@H](CCCC1)O2,,0,0.7894736842105263,0.21052631578947367,1.0,5 +OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,,0,0.2961672473867596,0.13240418118466898,0.42857142857142855,3 +O=C1CCCN1C,,0,0.3125,0.0,0.3125,5 +COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.4166432386842845,0.5833567613157155,1.0,5 +NCC(C)C,,0,0.27672955974842767,0.05660377358490566,0.3333333333333333,6 +Cn1c2ccccc2c2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,8 +OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,,0,0.5007041232842777,0.45384133126117693,0.9545454545454546,6 +CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],,0,0.5744228943161103,0.38711556722235124,0.9615384615384616,41 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,,1,0.18181818181818182,0.38961038961038963,0.5714285714285714,2 +COc1nsc2c1cccc2N,,1,0.0,0.625,0.625,2 +Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,,1,0.0,0.7368421052631579,0.7368421052631579,4 +CN(C(=S)SSC(=S)N(C)C)C,,0,0.1985294117647059,0.17647058823529413,0.375,2 +CC1CCCO1,,1,0.20218799869258425,0.24225644575186014,0.4444444444444444,15 +NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,2 +[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],,1,0.027723461472189525,0.9722765385278104,1.0,59 +O=NOC(C)(C)C,,1,0.0,0.2222222222222222,0.2222222222222222,2 +Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,,0,0.8421052631578948,0.0,0.8421052631578947,2 +OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,,0,0.45,0.0,0.45,2 +N#Cc1ccccc1[N+](=O)[O-],,1,0.2072538860103627,0.40813072937425265,0.6153846153846154,3 +CC1(OC1)c1ccc(cc1)Cl,,1,0.0,0.6,0.6,2 +CC(=O)C=C,,1,0.14185135810698216,0.23314864189301782,0.375,9 +O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,8 +[O-][N+](=O)c1cccc(c1Cl)Cl,,1,0.24223315902799142,0.5759486591538269,0.8181818181818182,6 +C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,,0,0.6153846153846154,0.0,0.6153846153846154,2 +Cc1cccc2c1-c1ccccc1C2C,,1,0.2851787053236691,0.7148212946763309,1.0,9 +Cc1ccccc1N,,1,0.06302637411347518,0.8119736258865249,0.875,14 +Fc1ccc(c(c1)[N+](=O)[O-])F,,1,0.13809788928965186,0.44523544404368154,0.5833333333333334,48 +OC1C=Cc2c(C1O)nccc2,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2 +CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.4539531471906692,0.07545861751521322,0.5294117647058824,21 +Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,,1,0.3733886705329412,0.472765175620905,0.8461538461538461,4 +OC(=O)c1cccc(c1)C(=O)O,,0,0.7142857142857143,0.0,0.7142857142857143,3 +c1ccc2c(c1)ccc1c2cccn1,,1,0.04726317915572611,0.9527368208442738,1.0,19 +COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,,0,0.17126148705096073,0.09189640768588136,0.2631578947368421,3 +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.268348313758404,0.731651686241596,1.0,7 +C=CC(=O)OCCOC(=O)C=C,,0,0.6900000000000001,0.06,0.75,11 +[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5882352941176471,0.0,0.5882352941176471,4 +CC(=O)OCC=C,,0,0.29681840940437604,0.15772704514107846,0.45454545454545453,33 +NN(C(=O)C)C(=O)C,,0,0.14778325123152708,0.13793103448275862,0.2857142857142857,4 +COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,,1,0.0,0.9642857142857143,0.9642857142857143,6 +CCCCOC(=O)c1ccc(cc1)O,,0,0.6428571428571429,0.0,0.6428571428571429,6 +Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,,0,0.3433398499322299,0.15666015006777018,0.5,142 +CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,2 +Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.016710864901941083,0.6975748493837732,0.7142857142857143,42 +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],,1,0.01956657046622225,0.9804334295337778,1.0,90 +O=Nc1[nH]cnc1c1ccccc1,,1,0.15870212306609568,0.3412978769339043,0.5,17 +CC(OC(=O)C(=C)C)C,,0,0.4214156441319351,0.07858435586806488,0.5,24 +Nc1ccc(c(c1)[N+](=O)[O-])O,,1,0.3118491520380839,0.43815084796191606,0.75,10 +CCCCB(CCCC)CCCC,,0,0.31412429378531065,0.019209039548022597,0.3333333333333333,34 +ClC(Cl)Cl,,,,,0.0,0 +CCC(CC(CC(Cl)C)Cl)Cl,,1,0.11764705882352941,0.1323529411764706,0.25,2 +COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,,,,,0.16666666666666666,0 +Br/C=C/Br,,,,,0.25,1 +Cc1cccc(c1)C,,0,0.8333333333333334,0.0,0.8333333333333334,6 +ONC(=O)Cc1cn(cn1)N=O,,,,,0.21428571428571427,1 +CNC(=O)ON.Cl,,1,0.31830926263182413,0.538833594511033,0.8571428571428571,8 +OC(=O)c1ccc(cc1)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,5 +ON1CN(Cl)CN(C1)Cl,,,,,0.8571428571428571,1 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,,0,0.5731901811630894,0.3712542632813551,0.9444444444444444,14 +CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,,0,0.8837522267031653,0.07458110663016795,0.9583333333333334,26 +COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,,1,0.16371866879034286,0.8362813312096571,1.0,5 CC/N=N/O.[K+],,1,0.0,0.8333333333333334,0.8333333333333334,4 -OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,,0,0.4444444444444444,0.0,0.4444444444444444,3 -NCCCN(C)C,,0,0.40087556686670645,0.04356887757773798,0.4444444444444444,8 +CSc1cc(SC)c(c(c1N)C)N,,1,0.0,0.2727272727272727,0.2727272727272727,4 +Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,,0,0.5936953557391513,0.26344750140370576,0.8571428571428571,3 +Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.13010419600112644,0.8698958039988736,1.0,22 +c1cc2cccc3c2c(c1)CC3,,1,0.0,0.5454545454545454,0.5454545454545454,4 +C=CCCC1CO1,,1,0.0,1.0,1.0,2 +O=C1OCCN1P(=O)(N1CCOC1=O)Cl,,,,,0.15384615384615385,0 +Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,,0,0.39285714285714285,0.0,0.39285714285714285,2 +COc1nsc2c1cc(OCC1CO1)cc2,,1,0.0,1.0,1.0,8 +CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,,0,0.56,0.0,0.56,2 +CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,,0,0.6,0.0,0.6,14 +O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,,1,0.07531806028428102,0.674681939715719,0.75,31 +N#N=NCCC(c1ccccc1)c1ccccc1,,1,0.023091725465041693,0.4384467360734199,0.46153846153846156,15 +CCCC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.6323930257938047,0.20094030753952863,0.8333333333333334,8 +NC(=O)c1ccccc1O,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2 +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 +OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,,0,0.4496409563571929,0.050359043642807064,0.5,42 +COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,,0,0.20857508520715234,0.12475824812618096,0.3333333333333333,20 +Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,,0,0.3333333333333333,0.0,0.3333333333333333,13 +CCCCOC(=O)C(=C)C,,0,0.8283899637369778,0.08070094535393128,0.9090909090909091,8 +OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,,0,0.6470588235294118,0.0,0.6470588235294118,3 +OCCI,,,,,0.25,1 +CCc1ccccc1,,0,0.3394783475108557,0.2319502239177157,0.5714285714285714,127 c1ccc(cc1)[Se][Se]c1ccccc1,,,,,0.25,1 -CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,,1,0.22508335796780599,0.36315193614984104,0.5882352941176471,15 -COc1cc(ccc1OC)C[C@H]1CO1,,1,0.0,1.0,1.0,8 -CCCCCCCCCCCCOS(=O)(=O)O,,0,0.9000000000000001,0.0,0.9,2 -OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,,0,0.5783856596500156,0.19084510958075357,0.7692307692307693,17 -CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,,0,0.4375,0.0,0.4375,6 -O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],,1,0.0,0.7777777777777778,0.7777777777777778,18 -ClCc1ccc(cc1)C(F)(F)F,,0,0.37900668721556324,0.1924218842130081,0.5714285714285714,44 -Nc1ccc2c(c1S(=O)(=O)O)cccc2,,1,0.2679425837320574,0.270518954729481,0.5384615384615384,2 -Nc1ccc2c(n1)c1ccccc1cc2,,1,0.1651264035213036,0.4182069298120297,0.5833333333333334,124 -Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,,0,0.23529411764705882,0.0,0.23529411764705882,2 -CNC[C@H](c1ccc(c(c1)O)O)O.Cl,,0,0.9166666666666666,0.0,0.9166666666666666,5 -C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,,0,0.23333333333333334,0.0,0.23333333333333334,2 -COc1nsc2c1cc(N)cc2,,1,0.0,0.7142857142857143,0.7142857142857143,2 -CCOC(=O)C(=C)C#N,,0,0.3014541387024609,0.28187919463087246,0.5833333333333334,2 -OC(=O)C(F)(F)F,,,,,0.16666666666666666,0 -ClCCSCc1ccccc1,,1,0.17502481021794322,0.26941963422650117,0.4444444444444444,7 -CCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,14 -CCOC(=O)c1ccccc1N,,0,0.6428571428571429,0.0,0.6428571428571429,5 -CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,,0,0.25,0.0,0.25,4 -CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,,0,0.7593671435560165,0.24063285644398355,1.0,10 -CN(CCN(C)C)C,,0,0.3601583113456464,0.13984168865435354,0.5,10 -[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.015552760711162803,0.8935381483797463,0.9090909090909091,67 -C([C@@H]1OC1)Cc1ccccc1,,1,0.0,1.0,1.0,7 -O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7647058823529411,0.7647058823529411,18 -C=CCC[C@H]1CO1,,1,0.46945632142750354,0.5305436785724964,1.0,25 -Oc1ccc2c(c1)cccc2O,,1,0.19555667920235126,0.6044433207976488,0.8,25 -Cc1cc(ccc1N)c1ccccc1C,,1,0.21268677702994057,0.47962091527775175,0.6923076923076923,13 -CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,,0,0.4135763670647391,0.2530902996019276,0.6666666666666666,5 -ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,,1,0.0,0.9523809523809523,0.9523809523809523,7 -CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,,0,0.9523809523809524,0.0,0.9523809523809523,3 -COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,,0,0.2536097108566016,0.032104574857684094,0.2857142857142857,17 -ClC(=C1OC(=O)C(=C1)Cl)Cl,,1,0.0,0.5,0.5,2 -CNC(=O)c1cccnc1S(=O)(=O)N,,0,0.625,0.0,0.625,10 -COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,,0,0.8888888888888887,0.0,0.8888888888888888,2 -BrC(Br)Br,,,,,0.0,0 -CCOC(=O)C(=C)C,,0,0.6666666666666665,0.0,0.6666666666666666,11 -Clc1ccc2c(c1)cc1c(c2)cccc1,,0,0.875,0.0,0.875,2 -OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O,,1,0.3238270626641237,0.6761729373358764,1.0,10 -ClCCN(P1(=O)OCC(=O)CO1)CCCl,,,,,0.2,0 -O=NN(CC(=O)COC(=O)C)C,,1,0.022134427880495917,0.4778655721195041,0.5,16 -CC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.5850881263779756,0.05776901647916733,0.6428571428571429,10 -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,,,,,0.1346153846153846,0 +[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,,0,0.2552384960864229,0.07809483724691042,0.3333333333333333,9 +CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.6428564193119782,0.3571435806880218,1.0,34 +[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,,1,0.2160493827160494,0.4506172839506173,0.6666666666666666,7 +Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,12 +O=CCC(CCC=C(C)C)C,,0,1.0,0.0,1.0,8 +Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,,0,1.0,0.0,1.0,6 +CC(N)(C)C,,,,,0.2857142857142857,1 +CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,,0,0.9500000000000001,0.0,0.95,3 +OC(=O)c1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,5 +CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,,0,1.0,0.0,1.0,6 +Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,,0,0.530912328943361,0.46908767105663896,1.0,29 +CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.6842105263157895,0.0,0.6842105263157895,5 +O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,,1,0.05080860817521966,0.5491913918247804,0.6,8 +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.17716244046852878,0.8228375595314712,1.0,25 +O=NN(CC(=O)C)CC(=O)C,,1,0.09435730140757338,0.5723093652590933,0.6666666666666666,15 +NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,,,,,0.21052631578947367,1 +O(C[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.0,1.0,1.0,4 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,,0,0.5284908438910567,0.059744450226590314,0.5882352941176471,16 +ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,,1,0.0,1.0,1.0,3 +CC(=O)NC(C(=O)O)CSCCCl,,1,0.393678522584382,0.6063214774156179,1.0,29 +C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,,1,0.0,0.6923076923076923,0.6923076923076923,4 +CCCC,,0,0.6666666666666666,0.0,0.6666666666666666,4 +Nc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.07809942477669175,0.9219005752233081,1.0,30 +[O-][N+](=O)C(C(O)C)C,,0,0.42555586828032643,0.11989867717421895,0.5454545454545454,10 +c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,,1,0.22720455996340827,0.6818863491275007,0.9090909090909091,15 +CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,,0,0.875,0.0,0.875,2 +O=S1(=O)CCCCO1,,1,0.0,0.625,0.625,6 +CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,,1,0.0,0.5666666666666667,0.5666666666666667,2 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0788671068710913,0.7487191000254603,0.8275862068965517,9 +ClC[C@H](Cl)C,,1,0.0,0.5,0.5,7 +Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,1,0.061643067461697905,0.9383569325383021,1.0,15 +COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,,1,0.39026639565198296,0.4733699679843808,0.8636363636363636,8 +C[Si](O[Si](C)(C)C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2 +CCCOC(=O)c1ccc(cc1)O,,0,0.5239305531111224,0.047498018317449084,0.5714285714285714,76 ClCC(CCl)Br,,1,0.17598908594815824,0.2525823426232703,0.42857142857142855,4 -ClCC(=C)Br,,,,,0.14285714285714285,0 -OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,8 -COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,,1,0.0,1.0,1.0,4 -C=Cc1ccccc1C=C,,0,0.35221621270444536,0.09222823173999901,0.4444444444444444,33 -OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,,1,0.06377492228355298,0.936225077716447,1.0,32 -Cc1cccc2c1cccc2,,1,0.25829087810012047,0.7417091218998796,1.0,38 -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[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.8367346938775511,0.8367346938775511,9 -Oc1ccc2c(c1N)cccc2.Cl,,1,0.275847710762,0.624152289238,0.9,311 -Oc1ccc(c(c1)C)Cl,,0,0.3876419183631403,0.11235808163685969,0.5,81 -Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,,1,0.0,0.9230769230769231,0.9230769230769231,2 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,,1,0.24016428545887197,0.28924747924701044,0.5294117647058824,18 -ON1C(C)(C)CC(C1(C)C)C(=O)N,,0,0.7575757575757577,0.24242424242424246,1.0,5 -CN1CCC[C@@H]1c1cccnc1,,0,0.26260653809334417,0.094536319049513,0.35714285714285715,12 -NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,,0,0.5067009362952084,0.26252983293556087,0.7692307692307693,12 -ONc1cnc2c(c1)nc1n2cccc1,,1,0.0,0.5263157894736842,0.5263157894736842,8 -Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.6,0.0,0.6,2 -ClCc1cccc(c1)CCl,,0,0.6666666666666666,0.0,0.6666666666666666,2 -O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,,1,0.18498385456302763,0.24358757400840092,0.42857142857142855,18 -OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,,1,0.0,0.8636363636363636,0.8636363636363636,2 -C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,0,0.28866414546881636,0.18192408982530128,0.47058823529411764,9 -CCCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.9375,0.9375,12 -CC(=O)NNC(=O)c1ccccn1,,0,0.222236831727142,0.09026316827285799,0.3125,6 -OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.08823391187456553,0.44509942145876785,0.5333333333333333,388 -CN(N=Nc1ccc(cc1)C(=O)O)C,,0,0.2769329722149282,0.2685215732396172,0.5454545454545454,42 -Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,,1,0.1234991423670669,0.519358000490076,0.6428571428571429,5 -OC1C=Cc2c(C1O)ccc1c2nccc1,,1,0.3870967741935484,0.6129032258064516,1.0,2 -COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,,1,0.1558028179720726,0.6089030643808685,0.7647058823529411,6 -Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],,0,0.22727272727272727,0.0,0.22727272727272727,2 -CC(C(=O)NCc1ccccc1)Br,,1,0.0,1.0,1.0,9 -OC(=O)C(Cn1cncc1)N,,0,0.21229948892696096,0.0654782888508168,0.2777777777777778,13 -ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,,1,0.0,1.0,1.0,3 -CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,,0,0.33418863991469727,0.12734982162376426,0.46153846153846156,6 -Oc1ccc2c(c1)cccc2,,1,0.28334476812518666,0.5916552318748133,0.875,19 -OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,,0,0.7216364527553687,0.27836354724463136,1.0,19 -OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,,0,0.6538461538461537,0.0,0.6538461538461539,5 -O=NN(C)C,,1,0.037842082616179,0.39072934595524955,0.42857142857142855,54 -OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,,1,0.0,0.8,0.8,2 -Cc1nsc(c1)N.Cl,,,,,0.875,1 -CCCCCCCCCCCCCCCCCCCC,,0,1.0,0.0,1.0,5 -COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,,1,0.07790951145054045,0.7792333456923168,0.8571428571428571,20 -ClCc1ccc(cc1)OC,,1,0.21492806885217589,0.28507193114782414,0.5,117 -O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,,0,0.8636363636363635,0.0,0.8636363636363636,8 -O=C1NS(=O)(=O)Cc2c1cccc2,,0,0.2958837780486604,0.037449555284672933,0.3333333333333333,11 -OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,,0,0.2777777777777778,0.2777777777777778,0.5555555555555556,2 -CCNc1nc(O)nc(n1)NC(C)(C)C,,0,0.6153846153846154,0.0,0.6153846153846154,4 -O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,,1,0.2499474566385222,0.26618157561954237,0.5161290322580645,100 -[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,,0,0.6056485355648535,0.3943514644351464,1.0,3 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,,0,0.47368421052631576,0.0,0.47368421052631576,4 -CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,,0,0.3920394939833385,0.3222462203023758,0.7142857142857143,6 -O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,,0,0.7142857142857143,0.0,0.7142857142857143,2 -N#CC(=C(C#N)C#N)C#N,,,,,0.2,0 -COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,,0,0.5384615384615384,0.0,0.5384615384615384,3 -CCc1c2ccc3c(c2cc2c1cccc2)cccc3,,0,0.5122368679913437,0.38776313200865625,0.9,8 -Cc1cc(O)c(c(=O)o1)C(=O)C,,0,0.23809523809523808,0.0,0.23809523809523808,2 -C=CC(=O)N1CCN(CC1)c1ccccc1,,0,0.18455577719809727,0.14877755613523605,0.3333333333333333,11 -C1CCC2C(C1)c1ccccc1C=C2,,1,0.21997929606625258,0.4050207039337474,0.625,3 -ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,,,,,0.2,0 -C1OCCO1,,0,0.28695652173913044,0.11304347826086958,0.4,8 -Oc1cccc2c1C(=O)c1ccccc1C2=O,,1,0.17230509414909181,0.8276949058509081,1.0,19 -Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,,0,0.3932120544382734,0.027840577140673964,0.42105263157894735,11 -COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,,1,0.27675123151109643,0.7232487684889036,1.0,7 -CCc1cccc2c1nccc2,,1,0.28833158985029295,0.32705302553432236,0.6153846153846154,167 -Cc1cnc(c(n1)C)C,,0,0.4215605574635974,0.149868013964974,0.5714285714285714,6 -O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,,1,0.0,0.8235294117647057,0.8235294117647058,11 -OC(=O)/C=C/c1ccc(cc1)N,,0,0.4678030303030303,0.19886363636363635,0.6666666666666666,3 -OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,,1,0.0,0.7368421052631579,0.7368421052631579,9 -NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,,0,0.3474873433579014,0.2294357335651755,0.5769230769230769,31 -CC/C=C/C=C/C=C/C=C/C=O,,1,0.0,0.5555555555555556,0.5555555555555556,2 -OC(=O)c1cccc(c1)C(F)(F)F,,0,0.5833333333333334,0.0,0.5833333333333334,2 -CN(N=Nc1ccc(cc1)Br)C,,1,0.0,1.0,1.0,2 -SC[C@@H](C(=O)O)NC(=O)C,,0,0.5384615384615384,0.0,0.5384615384615384,2 -N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,,1,0.0,1.0,1.0,3 -Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.4137931034482758,0.5862068965517241,1.0,3 -N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,,0,0.5640319037963972,0.07233173256723902,0.6363636363636364,6 -ClCc1c2ccccc2c(c2c1cccc2)CCl,,1,0.14798206278026904,0.602017937219731,0.75,5 -O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,,0,1.0,0.0,1.0,5 -N[C@H](C(=O)O)CS/C=C/Cl,,1,0.4506778295333842,0.5493221704666158,1.0,36 -COc1cccc2c1OC1(C2(C)OO1)C,,1,0.0,0.6875,0.6875,2 -Oc1cccc(c1)Cl,,0,0.75,0.0,0.75,3 -O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,,1,0.20633703755852031,0.26032962910814633,0.4666666666666667,73 -C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,,0,0.6346153846153846,0.11538461538461538,0.75,6 -CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,,0,0.2222222222222222,0.0,0.2222222222222222,2 -CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,,1,0.15487632136544022,0.5374313709422521,0.6923076923076923,4 -CC(c1ccc(cc1)NC(=O)N)C,,0,0.4066322370209296,0.2087523783636858,0.6153846153846154,3 -[O-][N+](=O)c1ccccc1[O-].[Na+],,1,0.10351101995769899,0.47982231337563436,0.5833333333333334,472 -ONc1ccccc1,,1,0.08893280632411067,0.6253529079616036,0.7142857142857143,8 -CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,,0,0.4909641595153962,0.10903584048460373,0.6,5 -CCOC(=O)CC(C)C,,0,0.42544784371350736,0.12000670174103806,0.5454545454545454,52 -c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,,1,0.16658512816409832,0.6515966900177198,0.8181818181818182,9 -O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,,1,0.3254227104103077,0.5745772895896923,0.9,14 -N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,,0,0.47368421052631576,0.0,0.47368421052631576,3 -OC(=O)CP(=O)(O)C,,0,0.36363636363636365,0.0,0.36363636363636365,3 -Ic1cc(Cl)c2c(c1O)nccc2,,1,0.19595010591640616,0.36654989408359384,0.5625,31 -CC(=O)NS(=O)(=O)c1ccc(cc1)N,,1,0.12947203974199542,0.2038612935913379,0.3333333333333333,32 -OCc1ccc(cc1N)[N+](=O)[O-],,1,0.30175488199045125,0.467475887240318,0.7692307692307693,7 -[N-]=[N+]=CC(=O)NCC(=O)N,,1,0.0,0.6153846153846154,0.6153846153846154,2 -OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,,1,0.0,1.0,1.0,3 -NCC=C,,0,0.3333333333333333,0.0,0.3333333333333333,2 -[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,,1,0.0,0.7222222222222222,0.7222222222222222,4 -O=C1CCCN1C,,0,0.3125,0.0,0.3125,5 -O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,,0,0.9723377534536289,0.027662246546370933,1.0,26 -CN([N+](=O)[O-])C,,1,0.0782851817334576,0.28535118190290604,0.36363636363636365,4 -OC(=O)CN(CC(=O)O)CC(=O)O,,0,0.8,0.0,0.8,2 -CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,1.0,0.0,1.0,2 -O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,,0,0.2526230510270776,0.13199233358830706,0.38461538461538464,20 -CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,,0,0.29997002842873405,0.14447441601571032,0.4444444444444444,16 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.11561619621057284,0.5843838037894271,0.7,12 -C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,,1,0.2737642585551331,0.28873574144486697,0.5625,2 -COc1ccc2c(c1)nc1c(c2OC)cco1,,1,0.0,0.7647058823529411,0.7647058823529411,6 -OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,,1,0.07464424561468777,0.7253557543853122,0.8,21 -Oc1cccc(c1)N(C)C,,1,0.28803322008305027,0.29530011325028316,0.5833333333333334,4 -Oc1ccc(cc1)Cc1ccccc1O,,0,0.3740925068323158,0.24129210855229966,0.6153846153846154,164 -O=C1NC(=O)NC(=O)C1(O)O,,1,0.13991728536548909,0.14579700034879664,0.2857142857142857,6 -CNNC,,,,,0.15384615384615385,0 -CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],,1,0.07597686372123098,0.40021361246924514,0.47619047619047616,199 -CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,10 -Cc1cc(N)c(cc1C)C,,1,0.0,0.7142857142857143,0.7142857142857143,2 -[O-][N+](=O)c1c2ccccc2cc2c1cccc2,,1,0.12083142689064647,0.7791685731093536,0.9,29 -O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.05398604273658767,0.9460139572634123,1.0,17 -NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,,0,0.469535702800745,0.13760715434211204,0.6071428571428571,19 -BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.7272727272727273,0.7272727272727273,4 -[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],,1,0.13746902106567535,0.6958643122676581,0.8333333333333334,51 -ClC(C(C(F)(F)F)(F)F)Cl,,0,0.2727272727272727,0.0,0.2727272727272727,2 -OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,,1,0.0,0.5384615384615384,0.5384615384615384,2 -Cc1c(C)cccc1O,,0,0.6666666666666666,0.0,0.6666666666666666,2 -CC(=C)OC(=O)C,,0,0.375,0.0,0.375,3 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.6190476190476191,0.0,0.6190476190476191,6 -Nc1n[nH]cn1,,1,0.41666666666666663,0.5833333333333334,1.0,3 -Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,,0,1.0,0.0,1.0,2 -COC(=O)c1ccc(cc1)C=O,,0,0.6666666666666666,0.0,0.6666666666666666,2 -CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,1.0,0.0,1.0,7 -Clc1ccc(cc1N)C(F)(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,3 -COC(=O)C12OC2(C)C(OC1=O)C,,1,0.0,0.6428571428571429,0.6428571428571429,2 -ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.20256573404394007,0.6863231548449488,0.8888888888888888,14 -[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],,0,0.6111280024323502,0.15810276679841898,0.7692307692307693,4 -ClCCN([P@]1(=O)NCCCO1)CCCl,,1,0.0,0.7692307692307694,0.7692307692307693,5 -CCCCOCC(=O)O,,0,0.4136255889845357,0.040919865560918846,0.45454545454545453,47 -c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,,1,0.0,0.9000000000000001,0.9,9 -Nc1scc(n1)c1scc(c1)[N+](=O)[O-],,1,0.05957563525298465,0.4166148409374915,0.47619047619047616,12 -OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9230769230769231,0.9230769230769231,4 -CCc1ccccc1N,,1,0.0,0.6666666666666666,0.6666666666666666,3 -COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,,0,0.35985120555483324,0.10681546111183349,0.4666666666666667,9 -Nc1ccccc1.Cl,,0,0.4094435075885329,0.3905564924114671,0.8,6 -CC1=C(C)C(=O)C(=C(C1=O)C)C,,0,0.42857142857142855,0.0,0.42857142857142855,4 -c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,,1,0.1222554890219561,0.7110778443113773,0.8333333333333334,32 -COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,,0,1.0,0.0,1.0,5 -C[C@H](CN1C[C@@H](OC1=O)C)O,,,,,1.0,1 -Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18 -O=C(N(C)C)Nc1ccc(c(c1)Cl)C,,0,0.4727540500736377,0.1272459499263623,0.6,5 -[O-]S(=O)(=O)[O-].[Fe+2],,0,0.5333333333333333,0.26666666666666666,0.8,3 -OCc1cccc(c1)[N+](=O)[O-],,0,0.573324367090721,0.2448574510910971,0.8181818181818182,16 -O=CC=C(C)C,,1,0.11144278606965176,0.2885572139303482,0.4,10 -CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,,0,1.0,0.0,1.0,3 -O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,,0,0.5372504366395198,0.2453582590126542,0.782608695652174,4 -OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,,0,0.631578947368421,0.0,0.631578947368421,3 -S=C=NCCc1ccccc1,,0,0.18962079268183232,0.14371254065150096,0.3333333333333333,27 -Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,,1,0.05516773789203261,0.4063707236464289,0.46153846153846156,71 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,,0,0.48281610060240715,0.05564543785913125,0.5384615384615384,29 -CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,,1,0.20137062808126,0.5377598067013487,0.7391304347826086,4 -ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,,1,0.32608695652173914,0.38819875776397517,0.7142857142857143,2 -COCCc1ccc(cc1)OCC(CNC(C)C)O,,0,0.45260981398934474,0.0711997098201791,0.5238095238095238,38 -O=CC1=CCCC2(C1(C=O)C2)C,,1,0.14083629452557067,0.2802163370533767,0.42105263157894735,13 -[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,,1,0.0,0.5714285714285714,0.5714285714285714,2 -OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,,0,0.541233123344772,0.047002170772875156,0.5882352941176471,24 -O=NN(Cc1cccc(c1)C)C,,1,0.24596208626747837,0.5722197319143398,0.8181818181818182,4 -ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.21923571601560327,0.5807642839843968,0.8,8 -Nc1ccc(cc1)Sc1ccccc1,,1,0.24812030075187969,0.6090225563909775,0.8571428571428571,3 -CC12CCC(C2(C)C)CC1(C)O,,0,0.8522899818902615,0.14771001810973847,1.0,28 -c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,,0,0.5606936416184971,0.4393063583815029,1.0,3 -OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,,0,1.0,0.0,1.0,10 -OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,,1,0.062339384933787496,0.23177826212503602,0.29411764705882354,49 -O=CC1=CCC(CC1)C(=C)C,,0,0.9462875680969578,0.053712431903042174,1.0,10 -O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,,0,0.7379896907216495,0.2620103092783505,1.0,11 -O=C(c1cccc2c1nccc2)OCc1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,4 -COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,,0,1.0,0.0,1.0,8 -Nc1ccc(cc1Cl)NOS(=O)(=O)O,,1,0.15776199126076565,0.37164977344511674,0.5294117647058824,21 -CN(c1[nH]cnc2-c1ncn2)C,,1,0.0,0.5454545454545454,0.5454545454545454,2 -ClCCN(P(=O)(OCCC(=O)O)N)CCCl,,1,0.0,0.42857142857142855,0.42857142857142855,7 -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 -O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,,1,0.0,0.5882352941176471,0.5882352941176471,2 -c1ccc2c(c1)nc1c(c2)cccc1,,1,0.18335462887675685,0.516645371123243,0.7,7 -c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,,1,0.0,0.6818181818181818,0.6818181818181818,4 -Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],,0,0.7612593051217149,0.17991716546652045,0.9411764705882353,14 -NN(Cc1ccccc1)Cc1ccccc1,,0,0.21475953565505804,0.11857379767827528,0.3333333333333333,27 -O=C(c1ccccc1N)OCCc1ccccc1,,0,0.5625,0.0,0.5625,3 -BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,,1,0.19626168224299065,0.5037383177570093,0.7,3 -c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,,1,0.0,1.0,1.0,8 -CC(c1ccc(cc1)C(C)(C)C)O,,0,0.30951567210224246,0.09048432789775758,0.4,23 -CN[C@H](Cc1ccccc1)C,,0,0.29945512634089194,0.2005448736591081,0.5,30 -Nc1cc(Cl)c(c(c1)Cl)N,,1,0.19221560017851394,0.3077843998214861,0.5,47 -Nc1cccc(c1)S(=O)(=O)O,,0,0.6901440027593343,0.1098559972406657,0.8,7 -OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+],,0,0.21682511387160902,0.063174886128391,0.28,21 -OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,,1,0.1461666604550487,0.8538333395449513,1.0,39 -c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,,0,0.512600387704237,0.4873996122957629,1.0,9 -CC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.20756457564575648,0.6257687576875769,0.8333333333333334,4 -CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,,1,0.24709302325581398,0.7529069767441862,1.0,4 +CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.1983333333333333,0.8016666666666667,1.0,4 +O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,,1,0.0,0.5,0.5,2 +C=CCOc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,6 +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 +OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,,1,0.0,0.8333333333333334,0.8333333333333334,2 +[O-][N+](=O)c1ccc2c(c1)[nH]nc2,,1,0.0,1.0,1.0,5 +O=C1NCC[n+]2c1cccc2,,0,0.1786329837002019,0.05946225439503619,0.23809523809523808,4 +c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.09119482530861386,0.6088051746913862,0.7,8 +NC(=N)N,,,,,0.2,0 +[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,,,,,0.38095238095238093,1 +ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,,1,0.0,0.75,0.75,10 +OCc1c(N)cccc1[N+](=O)[O-],,0,0.46912345532520816,0.3490583628566101,0.8181818181818182,4 +Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,,1,0.0,1.0,1.0,4 +Sc1ncnc2c1[nH]cn2.O,,1,0.0,0.8888888888888888,0.8888888888888888,2 +ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7622302949300455,0.23776970506995465,1.0,17 +CC(Br)C,,1,0.0,0.3333333333333333,0.3333333333333333,4 +CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,,1,0.0,0.7391304347826085,0.7391304347826086,2 +C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,,0,0.8333333333333334,0.0,0.8333333333333334,2 +OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,,0,0.6999512648114966,0.30004873518850333,1.0,17 +OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,,0,1.0,0.0,1.0,3 +O=c1c2cccc3c2c2c(c1=O)cccc2cc3,,1,0.0,0.7777777777777777,0.7777777777777778,5 +COc1cc(C=O)ccc1O,,0,0.8181818181818181,0.0,0.8181818181818182,9 +ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,17 +C1CCCN1,,0,0.7500000000000001,0.0,0.75,2 +CCCCCCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,6 +OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,,0,1.0,0.0,1.0,3 +CNc1ccc(cc1)/N=N/c1ccccc1,,0,0.6,0.4,1.0,3 +OC(=O)[C@H](Br)Cl,,,,,0.14285714285714285,0 +C/C=C/C=O,,1,0.18404395910134244,0.8159560408986576,1.0,16 +Clc1ccncc1,,0,0.2830437072143233,0.05028962611901,0.3333333333333333,20 +O=C1NCCN1c1nccs1,,1,0.0,0.47058823529411764,0.47058823529411764,2 +OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,,1,0.0,0.9333333333333333,0.9333333333333333,12 +CCCCCCCCC,,0,1.0,0.0,1.0,4 +BrCC=C,,,,,0.4,1 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],,1,0.029098312658216444,0.9709016873417835,1.0,32 +c1ccc2c(c1)cc1c3c2cccc3C=C1,,1,0.0,1.0,1.0,7 +OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,,1,0.0,0.631578947368421,0.631578947368421,4 +NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,,1,0.13077644204257197,0.7858902246240947,0.9166666666666666,7 +ClCc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.26748427340487396,0.7325157265951261,1.0,17 +OCCN1CN(CCO)CN(C1)CCO,,0,0.41998877035373383,0.08001122964626614,0.5,12 +O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,,0,0.5909090909090909,0.0,0.5909090909090909,7 +CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,,0,0.34185301313194544,0.02178335050441826,0.36363636363636365,47 +OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,,0,0.5124834382711466,0.24942132363361522,0.7619047619047619,5 +COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,,1,0.2901232102327461,0.4598767897672539,0.75,7 +NCCc1c[nH]c2c1cccc2.Cl,,1,0.3958056545318981,0.5208610121347685,0.9166666666666666,131 +Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,,1,0.09120938713048268,0.4802191842980887,0.5714285714285714,96 +Oc1ccc(c(c1Cl)Cl)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,2 +O=C1NS(=O)(=O)c2c1cccc2,,0,0.5423348147105871,0.029093756717984233,0.5714285714285714,17 +[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,,1,0.0,0.7647058823529411,0.7647058823529411,8 +OCC(c1ccc(cc1)NC(=O)N(C)C)C,,0,0.611800743888677,0.10248497039703734,0.7142857142857143,22 +OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,,0,0.4444444444444444,0.0,0.4444444444444444,3 +Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,15 CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,,0,0.907234886025768,0.0927651139742319,1.0,9 -OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.2680379347864797,0.13736747061892574,0.40540540540540543,39 -OC1C2OC2c2c(C1O)ccc1c2cccn1,,1,0.3078505037971484,0.6921494962028516,1.0,15 -OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,,0,0.42428600780768444,0.2899997064780299,0.7142857142857143,11 -Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,,1,0.0,1.0,1.0,4 -[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,,1,0.0,0.8461538461538461,0.8461538461538461,23 -OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,,1,0.07259157419228125,0.5589873731761398,0.631578947368421,9 -CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],,1,0.0,0.9473684210526315,0.9473684210526315,3 -CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,,0,0.26837357261859357,0.20781690357188254,0.47619047619047616,15 -NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,,0,0.8117483867076773,0.12158494662565586,0.9333333333333333,3 -Oc1ccc2c(c1)OCO2,,0,0.35377800561976736,0.14622199438023264,0.5,91 -O/N=C(/c1cc(O)c(c(c1)O)O)\N,,1,0.23108841366102775,0.49618431361169957,0.7272727272727273,7 -C1CCSCS1,,,,,0.09090909090909091,0 -O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,,1,0.0,1.0,1.0,2 -CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,,1,0.0,0.7272727272727273,0.7272727272727273,2 -C[C@H]([C@@H](CCl)Br)Br,,1,0.200888974780172,0.7991110252198281,1.0,8 -N#N=NCCC(C(=O)O)N,,0,0.30329084707671294,0.24216369837783241,0.5454545454545454,42 -CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,,0,0.3087189717376468,0.07589641287773782,0.38461538461538464,67 -Cn1c(N)nc2c1cc(cn2)c1ccccc1,,1,0.12129860863360685,0.5453680580330599,0.6666666666666666,5 -ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,,1,0.0,0.6,0.6,5 -Nc1cccc2c1nccc2,,1,0.0,0.5714285714285714,0.5714285714285714,2 -Clc1cc(Cl)c(c(c1)Cl)Cl,,0,0.8,0.0,0.8,4 -Clc1ccc(c(c1)Cl)C(=O)O,,0,0.7,0.0,0.7,4 -O1C2C1C1N=NC2C2C1O2,,,,,0.16666666666666666,0 +O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,1.0,1.0,6 +N#N=NCC1OC(O)C(C(C1O)O)O,,1,0.01854607055184083,0.3981205961148258,0.4166666666666667,18 +BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,,,,,1.0,1 +CC(C(=O)NCc1ccccc1)NCc1ccccc1,,1,0.09373825258584556,0.3062617474141544,0.4,27 +COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,,0,0.2670810252110078,0.018633260503277925,0.2857142857142857,15 +CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,,0,0.25,0.0,0.25,5 +ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,,1,0.0,0.6153846153846154,0.6153846153846154,7 +OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,,0,0.21257453151618397,0.131175468483816,0.34375,2 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,,1,0.08690643390584954,0.7702364232370076,0.8571428571428571,18 +Cc1cc(=O)[nH]o1,,,,,0.16666666666666666,0 +CONC(=O)Nc1ccc(cc1)Br,,0,0.5384615384615384,0.0,0.5384615384615384,2 +O=c1[nH]c(=O)[nH]c(=O)[nH]1,,0,0.6,0.0,0.6,2 +COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,,1,0.10575289758937549,0.24718827888121278,0.35294117647058826,70 +CCC(=O)OCc1cccc(c1)[N+](=O)[O-],,0,0.4880689146858302,0.3785977519808366,0.8666666666666667,7 +O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,,1,0.10553378301820096,0.4207820064554832,0.5263157894736842,55 +OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,,1,0.28647822765469827,0.6510217723453018,0.9375,3 +ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.06683324346287338,0.76650008987046,0.8333333333333334,25 +CCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,12 CC(C#N)C=C,,,,,0.2,0 -CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,,0,0.3551301296859718,0.09941532485948273,0.45454545454545453,15 -COc1ccc(cc1)/C(=C\C(=O)O)/Br,,0,0.4606275997226915,0.45603906694397495,0.9166666666666666,69 -Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],,1,0.05392703988721142,0.9460729601127886,1.0,53 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,,0,0.4985859045581005,0.02141409544189957,0.52,26 -COc1nsc2c1cccc2OC[C@H]1CO1,,1,0.0,1.0,1.0,9 -ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,,1,0.0,0.42857142857142855,0.42857142857142855,7 -OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,,0,0.2728967807271226,0.1604365526062108,0.43333333333333335,14 -OC(=O)COc1ccc(cc1C)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,4 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,,0,0.5923201089611903,0.016375543212722905,0.6086956521739131,27 -CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,,1,0.1863354037267081,0.6469979296066254,0.8333333333333334,2 -ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,,0,0.7142857142857143,0.0,0.7142857142857143,4 -CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,,0,0.5377032520325203,0.2747967479674797,0.8125,3 -Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.7692307692307694,0.7692307692307693,12 -[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,,1,0.18724921979491752,0.38417935163365396,0.5714285714285714,3 -C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,,0,1.0,0.0,1.0,5 -CC(=O)/C=C\C1=C(C)CCCC1(C)C,,1,0.4721311475409837,0.5278688524590165,1.0,3 -OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,,0,0.35511695249236985,0.2639306665552493,0.6190476190476191,35 -CCSCC[C@@H](C(=O)O)N,,0,0.5833333333333334,0.0,0.5833333333333334,3 -O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.1200670898963001,0.5942186243894142,0.7142857142857143,387 -c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,,1,0.08847168662472091,0.9115283133752791,1.0,74 -O=NN1CCCCCCC1,,1,0.0,1.0,1.0,9 -C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,1.0,0.0,1.0,6 -Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,,1,0.12768904200842907,0.28407566387392386,0.4117647058823529,25 -c1ccc2c(c1)c1ccccc1cc2,,1,0.21395705521472394,0.786042944785276,1.0,29 -Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,,1,0.34352680928393525,0.6564731907160648,1.0,14 -C[C@H](c1ccccc1)O,,0,0.31231423154494015,0.18768576845505988,0.5,58 -CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.5625131724537648,0.062486827546235316,0.625,8 -O=C(C(C)C)Nc1snc2c1cccc2,,0,0.5154798761609908,0.13157894736842105,0.6470588235294118,5 -OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.09214442801311057,0.9078555719868895,1.0,20 -O=CN(c1ccc(cc1)[N+](=O)[O-])O,,1,0.0918907738482051,0.4414425594851282,0.5333333333333333,460 -Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,,1,0.052164175402039784,0.836724713486849,0.8888888888888888,39 -CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,,1,0.0,1.0,1.0,2 -ONc1ccc(cc1)N=O,,1,0.05583276430487677,0.3987126902405778,0.45454545454545453,43 -COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],,0,0.5769230769230769,0.0,0.5769230769230769,3 -COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,,1,0.07453416149068323,0.14285714285714285,0.21739130434782608,3 -CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,,1,0.0,0.8,0.8,7 -Fc1ccc2c(c1F)cccn2,,1,0.0,0.6923076923076923,0.6923076923076923,3 -Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.7142857142857143,0.7142857142857143,4 -O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,,0,0.8620689655172413,0.0,0.8620689655172413,2 -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 -[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,,1,0.08659035987671293,0.5800763067899537,0.6666666666666666,11 -Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,,0,0.5154473465201457,0.4845526534798544,1.0,30 -COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,,0,0.18673141746033967,0.09898286825394603,0.2857142857142857,12 -CC(=CC1C(C1(C)C)C(=O)O)C,,0,0.7315975721215815,0.2684024278784186,1.0,10 -NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,,1,0.1446448439458516,0.28778758848658087,0.43243243243243246,5 -OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,,0,0.7222222222222222,0.0,0.7222222222222222,2 -CC(=O)Nc1cccc2c1nccc2,,1,0.24284676833696445,0.4042120551924474,0.6470588235294118,5 -CC(=O)c1ccc[nH]1,,0,0.20734326112433565,0.15629310251202796,0.36363636363636365,7 -OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,,0,1.0,0.0,1.0,4 -CCOc1ccc(cc1)N(C(=O)C)O,,0,0.270518954729481,0.2679425837320574,0.5384615384615384,2 -OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,8 -CCOC(=O)c1ccc(cc1)N(C=O)O,,0,0.31797851149719647,0.11952148850280352,0.4375,32 -Clc1cccc2c1c1ccccc1o2,,1,0.2222222222222222,0.4444444444444444,0.6666666666666666,3 -Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.13293781245157626,0.8670621875484237,1.0,7 -OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,,0,1.0,0.0,1.0,2 -CC(OC(=O)C)C,,0,0.29252705586023725,0.20747294413976278,0.5,34 -OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.6666666666666666,0.0,0.6666666666666666,6 -Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,,1,0.4264134893982423,0.5735865106017576,1.0,19 -[O-][N+](=O)c1nc2c(n1C)cccc2,,1,0.0,0.5833333333333334,0.5833333333333334,2 -CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,,1,0.0,0.875,0.875,12 -CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,,0,0.6842105263157895,0.0,0.6842105263157895,3 -O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,,1,0.23033845650752124,0.4060251798561151,0.6363636363636364,3 -Cc1ccc(cc1)N(C(=O)C)O,,0,0.38026607538802665,0.2560975609756097,0.6363636363636364,5 -CCC(=O)Nc1snc2c1cc(C)cc2,,0,0.4857321205635813,0.23649010165864098,0.7222222222222222,3 -C1CCC[C@H]2[C@@H](CC1)O2,,0,0.8181818181818182,0.18181818181818182,1.0,6 -Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,,1,0.0,0.6470588235294118,0.6470588235294118,4 -O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,,0,1.0,0.0,1.0,3 -COc1cc(N)ccc1NC(=O)C,,1,0.2134935304990758,0.43356529303033603,0.6470588235294118,3 -OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,,0,0.3738748289235386,0.1261251710764614,0.5,62 -Cc1cc(C)c2c(c1)ccc1c2cccc1,,1,0.13332636538776618,0.684855452794052,0.8181818181818182,31 -[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,7 -Cn1sc(cc1=O)Cl.Cn1sccc1=O,,1,0.2094240837696335,0.5178486435030938,0.7272727272727273,2 -C=C1CC(=O)O1,,,,,0.3,1 -[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,12 -c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,,1,0.0,0.9,0.9,5 -CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,,1,0.17144975021476677,0.27299469422967765,0.4444444444444444,37 -SCc1ccccc1,,0,0.3004091294595061,0.12816229911192248,0.42857142857142855,48 -ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,,1,0.26666666666666666,0.7333333333333333,1.0,2 -CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,,0,0.3333333333333333,0.0,0.3333333333333333,14 -[O-][N+](=O)c1ccc2c(c1)NCC2,,1,0.13462444681709324,0.634606322413676,0.7692307692307693,471 -OCNC(=O)c1ccc(cc1)Cl,,0,0.34070900518753,0.19262432814580338,0.5333333333333333,50 -CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],,1,0.23603501184420053,0.2639649881557995,0.5,38 -Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.023083369577901067,0.7769166304220989,0.8,33 -CCCCOCCO,,0,1.0,0.0,1.0,4 -Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,,1,0.1640625,0.47230113636363635,0.6363636363636364,4 -CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,,0,0.6307281671027287,0.09149405511949346,0.7222222222222222,23 -COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,,0,0.6787510993300021,0.32124890066999784,1.0,28 -C/C=C/Cl,,1,0.0,0.2857142857142857,0.2857142857142857,3 -[O-][N+](=O)c1ccc(c(c1)C)N,,1,0.07355907016240314,0.676440929837597,0.75,9 -CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C,,0,0.9666666666666667,0.0,0.9666666666666667,3 -Cc1ccc(o1)C,,0,0.42857142857142855,0.0,0.42857142857142855,2 -Cc1cc2c(NC(=O)CCl)snc2cc1,,1,0.1668029435813573,0.4998637230853093,0.6666666666666666,4 -C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,,0,0.3,0.0,0.3,2 -CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,,0,1.0,0.0,1.0,5 -BrC(=C)C(=O)O,,1,0.0,0.3333333333333333,0.3333333333333333,3 -c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,,1,0.13341310200418785,0.8665868979958121,1.0,55 -COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],,1,0.2016882924998053,0.34831170750019474,0.55,124 -CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,,0,0.6086956521739131,0.0,0.6086956521739131,5 -Oc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.27373529960798954,0.7262647003920104,1.0,25 -O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,,1,0.1459987611996375,0.8540012388003626,1.0,30 -CC[C@H]1CO1,,1,0.22616079167573827,0.2738392083242617,0.5,53 -c1cnc2c(c1)c1c(cc2)CCC2C1O2,,0,0.5720713501391481,0.192634532213793,0.7647058823529411,4 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,,0,0.24482583209429945,0.04929181496452409,0.29411764705882354,11 -Oc1cccc2c1cccn2,,0,0.5203125000000001,0.22968750000000002,0.75,3 -Nc1ccc2c(c1)c1ccccc1[nH]2,,1,0.0,0.75,0.75,11 -O=C(c1ccccc1)/C=C/c1ccccc1,,0,0.6263039865570307,0.17369601344296934,0.8,16 -c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,,1,0.16658512816409832,0.6515966900177198,0.8181818181818182,9 -CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,,1,0.0,0.6428571428571429,0.6428571428571429,4 -CCCCC,,0,1.0,0.0,1.0,5 -OC(=O)CCC(=O)O.[Na+],,0,1.0,0.0,1.0,2 -COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,,1,0.22888629861184695,0.6802046104790619,0.9090909090909091,4 -ClNc1nc(NCl)nc(n1)NCl,,,,,0.14285714285714285,0 -Fc1ccc2c(c1F)nccc2,,1,0.0,0.6666666666666666,0.6666666666666666,3 -ClC[C@H](O[C@@H](CCl)C)C,,1,0.06883365200764818,0.3597377765637804,0.42857142857142855,7 -S=C1SSC2=NCCN12,,,,,0.16666666666666666,0 -Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,1,1,0.0,0.5999999999999999,0.6,3 -Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,,0,0.610818156594874,0.38918184340512596,1.0,13 -C=CCCC(C=O)CC,,0,0.45819714433167036,0.04180285566832961,0.5,15 -CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,,0,0.3747795414462081,0.3395061728395062,0.7142857142857143,2 -O=C1C=CC(=O)C(=C1)Cl,,0,0.26468537822837,0.16388605034305856,0.42857142857142855,10 -N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,,0,0.5469114354462602,0.09594570741088268,0.6428571428571429,7 -CCCCCCCC(=O)Nc1snc2c1cccc2,,0,0.6791182090679473,0.08558767328499388,0.7647058823529411,8 -CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,,1,0.0,0.6875,0.6875,3 -O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.95,0.95,10 -CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,,0,0.3333333333333333,0.0,0.3333333333333333,6 -Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,,1,0.38011961159829316,0.5643248328461513,0.9444444444444444,10 -[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],,0,0.3757022471910112,0.3117977528089888,0.6875,7 -COc1cc2cccnc2c(c1)[N+](=O)[O-],,1,0.16582851527082218,0.42240677884682487,0.5882352941176471,121 -COC(=O)CC(=O)C,,0,0.4739297190836529,0.07152482637089251,0.5454545454545454,13 -CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,,0,1.0,0.0,1.0,8 -CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.7857142857142857,0.7857142857142857,7 -CC(CON=O)C,,1,0.0,0.4444444444444444,0.4444444444444444,5 -Cc1c(C)ccc(c1C)C,,1,0.34285714285714286,0.45714285714285724,0.8,2 -C[n+]1c2ccccc2c(c2c1cccc2)N,,1,0.0,0.9,0.9,7 -Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,,0,0.4086612122833205,0.04588424226213409,0.45454545454545453,33 -[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,,1,0.0,0.8571428571428571,0.8571428571428571,13 -CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,,1,0.0,0.7407407407407407,0.7407407407407407,9 -CC(=O)Cl,,1,0.0,0.2857142857142857,0.2857142857142857,2 -C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O,,1,0.0,1.0,1.0,4 -CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,,0,0.3747795414462081,0.3395061728395062,0.7142857142857143,2 -[O-][N+](=O)c1ccccc1C,,1,0.2231709050198063,0.504101822252921,0.7272727272727273,28 -CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5 -CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,,0,0.631578947368421,0.0,0.631578947368421,2 -Cc1ncc(nc1)C,,0,0.376953125,0.123046875,0.5,6 -Clc1ccc(c(c1Cl)O)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,3 -[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,,1,0.08242824169776554,0.3691846615280409,0.45161290322580644,197 -O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,,0,1.0,0.0,1.0,8 -COS(=O)(=O)F,,,,,0.125,0 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,,0,0.44359957902985286,0.2897337543034804,0.7333333333333333,17 -O=C1CCC(=O)O1,,0,0.33333333333333326,0.0,0.3333333333333333,6 -O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,,0,0.20550655611718333,0.17910882849820134,0.38461538461538464,60 -CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,,1,0.41854877462758294,0.5814512253724171,1.0,8 -[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0680592130032114,0.5789996105262003,0.6470588235294118,316 -CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,,1,0.20122201077918792,0.22185491229773519,0.4230769230769231,61 -O=Nc1ccc(cc1)Sc1ccccc1,,1,0.0507219370855628,0.40382351745989176,0.45454545454545453,34 -Oc1ccc2c(c1)cc[nH]2,,0,0.8181818181818183,0.0,0.8181818181818182,2 -OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,0,0.642857142857143,0.0,0.6428571428571429,3 -CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,,0,0.7083333333333334,0.0,0.7083333333333334,3 -C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,,0,0.6862188470937747,0.3137811529062253,1.0,62 -ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,,1,0.0,0.9444444444444444,0.9444444444444444,15 -COCCOCCO,,0,0.6372549019607844,0.19607843137254904,0.8333333333333334,4 -ClCc1ccc(cc1)OC(=O)C,,0,0.37131970134405967,0.16714183711747882,0.5384615384615384,26 -CCCCCCCCC=C,,0,1.0,0.0,1.0,6 -CN(CC[C@H](c1ccccn1)c1ccccc1)C,,0,0.7030229098594853,0.1094770901405147,0.8125,19 -O=NN(C(=O)N)CC(=O)O,,1,0.02816476989319361,0.4333736916452679,0.46153846153846156,16 -NC(=O)c1c(Cl)cccc1Cl,,0,0.43560472197378824,0.1477286113595451,0.5833333333333334,52 -CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,,,,,0.25,1 -CCCN(C(=O)N)N=O,,1,0.0,0.7272727272727273,0.7272727272727273,4 -c1ccc2c(c1)cc(cc2)[C@@H]1CO1,,1,0.0,0.8888888888888888,0.8888888888888888,5 -Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,3 -O=Nc1cc2OCOc2cc1O,,0,0.23329313703404314,0.06082451002478035,0.29411764705882354,4 -OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,,0,0.7142857142857143,0.0,0.7142857142857143,2 -NC(=N)NNc1ccc(cc1)N=NC(=S)N,,,,,0.19047619047619047,0 -Oc1c2ccccc2nc2c1cccc2,,1,0.0,0.6153846153846154,0.6153846153846154,2 -Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,,0,0.3919098915025411,0.03666153706888748,0.42857142857142855,16 -OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,,1,0.13648790323537732,0.7582489388698859,0.8947368421052632,28 -Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],,1,0.13143759873617694,0.668562401263823,0.8,6 -[O-][N+](=O)c1cc(ccc1C)C(=O)O,,1,0.0,0.7142857142857143,0.7142857142857143,5 -CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,,1,0.2748592052964808,0.5376407947035191,0.8125,34 -OC=O,,,,,0.0,0 -Nc1ccccc1N,,1,0.2032258064516129,0.39677419354838706,0.6,3 -CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,,0,0.41714947856315177,0.2495171881035149,0.6666666666666666,3 -[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,,1,0.0,0.65,0.65,2 -O=C1NOCC1(C)C,,,,,0.23529411764705882,1 -Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,,1,0.0,1.0,1.0,12 -CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,,1,0.20122201077918792,0.22185491229773519,0.4230769230769231,61 -N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,,0,0.43478260869565216,0.0,0.43478260869565216,3 -OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.09684721599419362,0.6031527840058064,0.7,21 -COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],,0,0.8888888888888888,0.0,0.8888888888888888,4 -OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],,1,0.13726384375697534,0.8172816107884793,0.9545454545454546,12 -CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.07961051059438612,0.6346752036913282,0.7142857142857143,8 -O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,,1,0.0,0.75,0.75,2 -Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052632,0.0,0.8947368421052632,10 -C[C@H](CCC(=O)c1cocc1)O,,,,,0.2,0 -O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,,1,0.26227674228569203,0.42522325771430797,0.6875,5 -OC(=O)COc1ccc(cc1Cl)Cl.[Na+],,0,0.9166666666666666,0.0,0.9166666666666666,7 -CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,,0,0.620631559713885,0.379368440286115,1.0,15 -CCCCCCCCCCCCCl,,0,0.7457601956092316,0.08757313772410169,0.8333333333333334,129 +OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],,0,0.3633387192788502,0.09120673526660429,0.45454545454545453,9 +Clc1ccc(c(c1)N)N,,1,0.32970378175857623,0.3369628849080904,0.6666666666666666,6 +Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,,1,0.04785202594291654,0.5992067975864951,0.6470588235294118,15 +CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,,1,0.21774095312610411,0.28225904687389586,0.5,97 +ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,,1,0.0,1.0,1.0,9 +CC(Cc1ccc(cc1)C(=O)C)C,,0,0.3299081480309873,0.1246373065144672,0.45454545454545453,35 +CCCN(c1snc2c1cccc2)C(=O)CCCl,,0,0.45179766922886183,0.2482023307711381,0.7,3 COS(=O)(=O)C(F)(F)F,,,,,0.375,1 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,,0,0.5344833558143067,0.03073403549004103,0.5652173913043478,30 -ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,,1,0.08178820240669157,0.8273027066842175,0.9090909090909091,24 -COc1ccc(cc1N)C,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2 -OC(=O)/C=C/c1c[nH]cn1,,0,0.25,0.0,0.25,2 -O1CCOCCOCCOCC1,,0,0.8,0.2,1.0,5 +COc1cc(OC)[nH]c(=O)n1,,0,0.496500045799786,0.04895449965475944,0.5454545454545454,11 +COC(=O)c1oc(c(c1Cl)Cl)N,,1,0.1993770934656659,0.4006229065343341,0.6,7 +[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,,1,0.0,1.0,1.0,62 +O=CN(N=O)C,,1,0.06297709923664123,0.38146734520780323,0.4444444444444444,7 +N1CCN(CC1)c1ccccc1,,1,0.21456723674009648,0.2298772077043479,0.4444444444444444,27 +[O-][N+](=O)c1cccc(c1C)C,,1,0.2892267549801796,0.4030809373275127,0.6923076923076923,14 +ClC(C#N)Cl,,,,,0.16666666666666666,0 +CC(=O)c1ccc(c(c1Cl)Cl)Cl,,0,0.3306191636355796,0.06938083636442038,0.4,35 +CNc1nc(C)c(c(n1)O)C,,0,0.5714285714285714,0.0,0.5714285714285714,2 +O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.2069213244039894,0.43593581845315355,0.6428571428571429,40 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,,0,0.6645308973354295,0.019679628980359996,0.6842105263157895,31 +CCCOO,,1,0.2689075630252101,0.3025210084033613,0.5714285714285714,3 +Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,,0,0.35714285714285715,0.0,0.35714285714285715,3 +COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,,1,0.0,0.8571428571428571,0.8571428571428571,3 +Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,,1,0.2267999834698607,0.6620889054190281,0.8888888888888888,31 +CC(C(=O)N(Cc1ccccc1)C)Br,,1,0.10881569939480844,0.3911843006051916,0.5,32 +CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,,0,0.2930062885137073,0.0819937114862927,0.375,40 +Oc1nncc2c1cccc2,,0,0.5833333333333334,0.0,0.5833333333333334,2 +Cc1ccc(cc1)Cl,,0,0.31329545951056464,0.1867045404894354,0.5,250 +CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3 +ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,,1,0.0,1.0,1.0,3 +CC(=O)Nc1ccc(cc1)N,,1,0.3470632666130277,0.4711185515687905,0.8181818181818182,9 +ONc1cc(ccc1C)[N+](=O)[O-],,1,0.28378378378378377,0.3162162162162162,0.6,2 +c1ccc2c(c1)c(OCC1CO1)ccc2,,1,0.0,1.0,1.0,8 +CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,,0,1.0,0.0,1.0,3 +Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.08069436353357459,0.9193056364664254,1.0,47 +O=NN(c1cccnc1)C,,0,0.36095838431396843,0.13904161568603157,0.5,9 +OCCOCC,,0,0.5555555555555555,0.4444444444444444,1.0,4 +OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.0,0.8695652173913043,0.8695652173913043,8 +c1scc(n1)c1nc2c([nH]1)cccc2,1,0,0.1499651567944251,0.13574912891986063,0.2857142857142857,12 +OCc1c(CO)cnc(c1O)C,,0,0.909090909090909,0.0,0.9090909090909091,2 +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,,0,1.0,0.0,1.0,3 +Oc1cccc2c1OC(C2)(C)C,,0,0.5333333333333333,0.0,0.5333333333333333,2 +CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,1.0,0.0,1.0,6 +CCCNCCC,,0,0.5,0.0,0.5,9 +C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,,1,0.059941149534943346,0.44005885046505666,0.5,189 +COc1nccc(c1S(=O)(=O)O)C(F)(F)F,,0,0.3684210526315789,0.0,0.3684210526315789,5 +CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.18763796909492272,0.8123620309050772,1.0,9 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,,0,0.6071428571428571,0.0,0.6071428571428571,3 +CC([N+](=O)[O-])(Cl)Cl,,1,0.0946969696969697,0.1553030303030303,0.25,8 +Nc1ccc(cc1)/C=C/c1ccccc1,,1,0.1851441592556255,0.6898558407443744,0.875,13 +Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,,1,0.0,0.6363636363636364,0.6363636363636364,3 +O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,,0,0.5277777777777778,0.0,0.5277777777777778,20 +OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,,1,0.0,0.22727272727272727,0.22727272727272727,5 +ON=C,,,,,0.2,0 +C/C=C(/C=O)\Cl,,1,0.0,1.0,1.0,6 +Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.0,0.9,0.9,15 +CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],,0,0.45584935373824426,0.04415064626175571,0.5,74 +Oc1cc(O)cc(c1)O.O.O,,0,0.5497760317027682,0.20022396829723177,0.75,35 +COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],,0,0.462238878658785,0.059500251775997555,0.5217391304347826,20 +c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,,1,0.16148471255132357,0.5657880147214038,0.7272727272727273,17 +NCCCCCCN,,0,0.6666666666666666,0.0,0.6666666666666666,3 +CC(Cc1ccc(cc1)C(C(=O)O)C)C,,0,1.0,0.0,1.0,13 +Cc1cc(C)c2c(n1)cc(c(c2)C)N,,1,0.0424738350741413,0.27331563861006924,0.3157894736842105,28 +Clc1ccc(cc1)Cl,,0,0.75,0.0,0.75,3 +Nc1ccc(cc1)CCc1ccc(cc1)N,,1,0.0,0.8571428571428571,0.8571428571428571,2 +O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,,0,0.2959512775977442,0.23036451187593998,0.5263157894736842,8 +OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,,0,0.7368421052631579,0.0,0.7368421052631579,8 +Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,,0,1.0,0.0,1.0,3 +OS(=O)(=O)O.OC[P+](CO)(CO)CO,,1,0.17567567567567566,0.32432432432432434,0.5,5 +C[C@@H]1O[C@@H]1C,,1,0.0,0.3333333333333333,0.3333333333333333,5 +CC(NCC(c1ccc2c(c1)cccc2)O)C,,1,0.13156667554908943,0.3684333244509105,0.5,262 +CCC(=O)C(=O)C,,1,0.0,0.6666666666666666,0.6666666666666666,5 +OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,,1,0.1118632350608659,0.8881367649391342,1.0,32 +Clc1ccc2c(c1)cccn2,,1,0.0,0.5833333333333334,0.5833333333333334,3 +CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,,0,0.17505622659016218,0.10080584237535509,0.27586206896551724,8 +CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,,1,0.0,0.8999999999999999,0.9,13 +CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,,1,0.0,0.65625,0.65625,2 +Oc1ccc(c2c1nccc2)S(=O)(=O)O,,0,0.3441494530325155,0.15585054696748457,0.5,67 +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 +COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,,1,0.18849719795755066,0.21150280204244937,0.4,82 +[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],,1,0.4411764705882353,0.5588235294117647,1.0,3 +Oc1ccc(cc1N)S(=O)(=O)O,,0,0.33242231768565916,0.16757768231434086,0.5,91 +Nc1cc(Cl)c(c(c1)Cl)Cl,,0,0.36626338001529274,0.25873661998470726,0.625,53 +C=CC(=C)CCC=C(C)C,,0,0.3636363636363637,0.0,0.36363636363636365,10 +OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.30410692698218905,0.5420469191716571,0.8461538461538461,8 +CC[N+](=NC)[O-],,0,0.4444444444444444,0.0,0.4444444444444444,2 +CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,,0,0.3660831509846827,0.3339168490153172,0.7,6 +NN(c1ccc(cc1)C)c1ccc(cc1)C,,1,0.22513553877972492,0.27486446122027514,0.5,133 +O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,,1,0.1042089429909913,0.4342525954705471,0.5384615384615384,460 +Oc1cccc(c1)N(C)C,,1,0.28803322008305027,0.29530011325028316,0.5833333333333334,4 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,,1,0.1334986484003883,0.15816801826627835,0.2916666666666667,21 +CCCCCC/C=C\CCCCCCOC(=O)C,,0,0.5714285714285714,0.0,0.5714285714285714,2 +Clc1ccc(c(c1)[N+](=O)[O-])N,,1,0.1820584144645341,0.8179415855354659,1.0,11 +c1ncc[nH]1,,0,0.2857142857142857,0.0,0.2857142857142857,5 +O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],,1,0.01545682728239493,0.8416860298604621,0.8571428571428571,55 +OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,,0,0.18410349808112877,0.14922983525220454,0.3333333333333333,22 +CCCCCN(CCCCO)N=O,,1,0.18360581647085408,0.725485092620055,0.9090909090909091,22 +[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],,1,0.022943780077418017,0.977056219922582,1.0,79 +O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,,0,1.0,0.0,1.0,5 +COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,,0,0.7607985914016205,0.23920140859837954,1.0,12 +[O-][N+](=O)c1cccc(c1C)N,,1,0.0,0.8,0.8,9 +COC(=O)CCCCC(=O)OC,,0,0.7142857142857143,0.0,0.7142857142857143,3 +S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,,1,0.14675737850197457,0.16574262149802543,0.3125,7 +Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,,0,0.625,0.0,0.625,7 +BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,,1,0.09797822706065319,0.9020217729393468,1.0,6 +COc1nsc2c1cc(N)cc2,,1,0.0,0.7142857142857143,0.7142857142857143,2 +CNC,,,,,0.16666666666666666,0 +OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,,0,0.7857142857142857,0.0,0.7857142857142857,5 +Nc1nc(C)c2c(c1)[nH]c1c2cccc1,,1,0.11004387821718373,0.5370149453122282,0.6470588235294118,150 +[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,,1,0.0,0.6470588235294118,0.6470588235294118,6 +CN[C@@H]([C@H](c1ccccc1)O)C,,0,0.3947570413832753,0.1506975040712702,0.5454545454545454,27 +Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,11 +[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,,1,0.0,0.625,0.625,5 +COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,,0,0.6401733797029239,0.3598266202970762,1.0,15 +CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,,0,0.2857142857142857,0.0,0.2857142857142857,6 +OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.2653953925044082,0.6869855598765442,0.9523809523809523,32 +O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.2986517558528428,0.6244251672240805,0.9230769230769231,6 +COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,,0,0.9090909090909091,0.0,0.9090909090909091,3 +CN1CCOCC1,,0,0.3203959611124655,0.10817546745896307,0.42857142857142855,12 +O1CC1COc1ccc(cc1)Cc1ccccc1,,1,0.0,1.0,1.0,12 +C[n+]1cccc(c1)OC(=O)N(C)C,,0,0.923076923076923,0.0,0.9230769230769231,3 +Nc1c2ccccc2cc2c1cccc2,,1,0.08312342569269521,0.5835432409739715,0.6666666666666666,8 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,,1,0.0,1.0,1.0,6 +CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5 +CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,,1,0.0,0.8333333333333334,0.8333333333333334,2 +OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,,0,0.6405437592476787,0.3594562407523213,1.0,28 +O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,,0,1.0,0.0,1.0,2 +NCCN1CCNCC1,,1,0.2222222222222222,0.4444444444444444,0.6666666666666666,3 +Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,,1,0.2267999834698607,0.6620889054190281,0.8888888888888888,31 +COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.10255774694648487,0.7069660625773245,0.8095238095238095,9 +OCc1ccc(cc1)Cl,,0,0.3581614269365106,0.14183857306348938,0.5,139 +OC(=O)c1ccccc1S(=O)(=O)N,,0,0.38150598519457396,0.08516068147209269,0.4666666666666667,50 +O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,,,,,0.3076923076923077,1 +Nc1ccc(cc1)c1ccc(cc1)N,,1,0.05234231876472128,0.9476576812352787,1.0,16 +O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,,1,0.0,0.2857142857142857,0.2857142857142857,2 +CCCCC/C=C\C=C/C=O,,1,0.4640883977900553,0.5359116022099447,1.0,3 +O=C1C=Cc2c3c1cccc3ccc2,,1,0.273845605277233,0.45342712199549423,0.7272727272727273,5 +Nc1cccc2c1c(O)nnc2O,,1,0.09437240358770096,0.3601730509577536,0.45454545454545453,97 +CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,,1,0.312625250501002,0.31895369686741903,0.631578947368421,2 +Nc1ccc(c(c1)[N+](=O)[O-])C,,1,0.0,0.75,0.75,17 +NC(=O)c1c(Cl)cccc1Cl,,0,0.4436504321392,0.1396829011941334,0.5833333333333334,55 +Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,,1,0.25914567360350493,0.3772179627601314,0.6363636363636364,5 +OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,,0,0.2997272587502482,0.25582829680530744,0.5555555555555556,55 +Cc1nsc(c1)N.Cl,,,,,0.875,1 +OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],,0,0.8571428571428571,0.0,0.8571428571428571,13 +Cc1ccc(cc1)C(O)(C)C,,0,0.21872257020294286,0.20984885836848566,0.42857142857142855,107 +Nc1cc2ccccc2cc1N,,1,0.0,0.7142857142857144,0.7142857142857143,12 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,,1,0.04498406080310468,0.6772381614191175,0.7222222222222222,18 +ClCC(Cl)Cl,,,,,0.2,0 +O=C1C=C(N)c2c(C1=O)cccc2,,1,0.17948717948717946,0.3589743589743589,0.5384615384615384,3 +Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,,1,0.4580833409318866,0.5419166590681135,1.0,14 +ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,,1,0.0,0.6363636363636364,0.6363636363636364,3 +O1C2C1c1cscc1-c1c2csc1,,1,0.0,0.4000000000000001,0.4,2 +Nc1cccc2c1cc1ccccc1n2,,1,0.0,0.6923076923076923,0.6923076923076923,11 +COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,,1,0.19664093719420603,0.4555329758492723,0.6521739130434783,63 +OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,,0,0.6824573460042961,0.31754265399570397,1.0,47 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,,0,0.6641300811737771,0.015869918826222847,0.68,35 +CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,,1,0.3380281690140845,0.4119718309859155,0.75,2 +CCOC(=O)C(=C)C#N,,0,0.3014541387024609,0.28187919463087246,0.5833333333333334,2 +OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.6538461538461539,0.6538461538461539,4 +c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,,1,0.09281409364858599,0.5738525730180807,0.6666666666666666,8 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,,1,0.08809252925872887,0.9119074707412711,1.0,18 +N#C/C(=C(/C#N)\N)/N,,,,,0.16666666666666666,0 +ClCCNC(=O)N(CCCl)N=O,,1,0.0,0.6923076923076923,0.6923076923076923,4 +c1ccc(cc1)c1ccccc1c1ccccc1,,1,0.16294642857142858,0.8370535714285715,1.0,30 +S=C=NCCc1ccccc1,,0,0.18676543644144936,0.14656789689188396,0.3333333333333333,29 +CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,,0,0.6225510410517898,0.09967118117043229,0.7222222222222222,21 +c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,,1,0.0,1.0,1.0,27 +O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.4994727412381806,0.07195583019039083,0.5714285714285714,5 +Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O,,0,0.2961143119699476,0.13245711660148096,0.42857142857142855,64 +O=NN1CSCC1C(=O)O,,0,0.16666666666666666,0.16666666666666666,0.3333333333333333,2 +[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],,0,0.2690333068693055,0.1754111375751389,0.4444444444444444,6 +O=NN1CCOCC1,,1,0.0,0.5,0.5,50 +CCCCOC(=O)COc1ccc(cc1Cl)Cl,,0,0.75,0.0,0.75,5 +ClCC(=O)Nc1snc2c1cccc2,,0,0.3839214534469013,0.2827452132197653,0.6666666666666666,10 +S=P(N1CC1)(N1CC1)N1CC1,,,,,0.42857142857142855,1 +Nc1ccc(c(c1)N)O,,1,0.15753669889008232,0.5091299677765841,0.6666666666666666,4 +OOC(c1ccccc1)(C)C,,1,0.29597834914723764,0.32902165085276236,0.625,15 +Oc1ccc2c(c1)nc(n2C)N,,1,0.0,0.6666666666666666,0.6666666666666666,3 +Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.75,0.0,0.75,4 +O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,,,,,0.2,0 +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,,1,0.0,0.53125,0.53125,2 +Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,,1,0.0,0.8181818181818182,0.8181818181818182,2 +O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,,1,0.0,0.631578947368421,0.631578947368421,2 +CNC(=O)O/N=C(/C(=O)N(C)C)\SC,,0,0.35294117647058826,0.0,0.35294117647058826,3 +CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,,1,0.2765560705352901,0.7234439294647099,1.0,14 +Clc1cc(Cl)c(c(c1)Cl)O,,0,0.5555555555555556,0.0,0.5555555555555556,2 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,,0,0.841343126967471,0.15865687303252884,1.0,6 +CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,,0,0.8711077073976813,0.12889229260231877,1.0,8 +OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,,0,0.8606356968215159,0.1393643031784841,1.0,8 +COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],,0,0.8888888888888888,0.0,0.8888888888888888,4 +CCCCCCCCCCO,,0,1.0,0.0,1.0,6 +N/N=c/1\sc2c(n1C)cccc2,,0,0.5456960990422798,0.37097056762438674,0.9166666666666666,9 +CCCCOC(=O)C,,0,0.6153846153846154,0.0,0.6153846153846154,2 +Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,,1,0.0,1.0,1.0,14 +CCCCOc1ccc(cc1)N=O,,1,0.0,0.9166666666666666,0.9166666666666666,2 +c1ccc2c(c1)ccc1c2ccc2c1ccnc2,,1,0.14623338257016247,0.7537666174298376,0.9,7 +CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,,0,0.5263157894736842,0.0,0.5263157894736842,6 +c1ccc2c(-c3ccccc3C3C2O3)c1,,1,0.0,1.0,1.0,18 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.21179385215351024,0.4805138401541819,0.6923076923076923,19 +OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,,0,0.4444444444444444,0.0,0.4444444444444444,29 +COCCOC(=O)c1ccccc1C(=O)OCCOC,,0,0.46153140283652644,0.0384685971634736,0.5,61 +CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,,1,0.0,0.9230769230769231,0.9230769230769231,8 +[O-][N+](=O)c1cc2c(cc1)ncn2C,,1,0.30129124820659975,0.6987087517934003,1.0,5 +Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.04102864678731043,0.673257067498404,0.7142857142857143,15 +Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,,1,0.07447248560050894,0.5921941810661577,0.6666666666666666,101 +OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,,0,0.8571428571428571,0.0,0.8571428571428571,2 +CC(CN1CC(OC1=O)C)O,,,,,1.0,1 +Cc1ccc(cc1)[N+]#N,,1,0.3450839753097712,0.35491602469022876,0.7,101 +Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,,1,0.0,0.9444444444444444,0.9444444444444444,4 +CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,,0,0.1981810329497244,0.13515230038360895,0.3333333333333333,6 +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 +CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,,1,0.1989904331330825,0.4260095668669175,0.625,97 +O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,,1,0.15913405181576012,0.2783659481842399,0.4375,33 +Oc1cc(O)c2c(n1)cccc2,,1,0.18338338889153005,0.35507814957000844,0.5384615384615384,125 +CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,,1,0.0,0.7,0.7,11 +CO/N=C(\c1ccccc1CO)/C(=O)NC,,0,0.5909090909090909,0.0,0.5909090909090909,7 +N#C/C=C/C#N,,0,0.7627118644067796,0.23728813559322035,1.0,3 +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,,0,0.39999999999999997,0.0,0.4,2 +C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,,0,0.3511434861391002,0.07742794243232835,0.42857142857142855,22 +NNc1ccc(cc1)[N+](=O)[O-],,1,0.14965259219668625,0.48671104416695005,0.6363636363636364,4 +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)NCCC[S+](C)C)[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.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)NCCCCNC(=N)N)[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,,1,0.09754972564831563,0.8518173629592793,0.9493670886075949,10 +CCOS(=O)(=O)c1ccc(cc1)C,,1,0.21151079136690645,0.4248528449967298,0.6363636363636364,6 +Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,,0,0.2555164093998842,0.09063743675396194,0.34615384615384615,22 +O=C1NOCC1(C)C,,,,,0.23529411764705882,1 +CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,,1,0.0,1.0,1.0,3 +[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,,1,0.0,0.6923076923076924,0.6923076923076923,5 +c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,,1,0.0,1.0,1.0,9 +O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,,0,0.2727272727272727,0.0,0.2727272727272727,3 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,,0,0.6875,0.0,0.6875,2 +Cc1cc(N)c(cc1Cl)S(=O)(=O)O,,0,0.45677749873304263,0.25750821555267167,0.7142857142857143,24 +CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7058823529411765,0.7058823529411765,7 +CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,4 +OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,,0,0.7916666666666666,0.0,0.7916666666666666,4 +O=C1OC2=CCO[C@H](C2=C1)O,,,,,0.1875,0 +Cn1ccnc1S,,,,,0.25,1 +O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,,1,0.0597744189232385,0.9402255810767616,1.0,20 +ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,,1,0.0,0.625,0.625,6 +[O-][N+](=O)c1ccccc1C(=O)C,,1,0.0,0.6428571428571429,0.6428571428571429,2 +OC(=O)/C(=C(/C(=O)O)\C)/Cl,,1,0.10849772382397571,0.3915022761760243,0.5,11 +C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,,0,0.6071428571428571,0.14285714285714285,0.75,5 +N1CCc2c(C1)cccc2,,0,0.17596330275229358,0.12403669724770644,0.3,10 +CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,,0,0.8681778087451542,0.13182219125484584,1.0,8 +O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,0.4000000000000001,0.4,2 +Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,,0,0.3142857142857143,0.28571428571428564,0.6,2 +O=NN(C(=O)N)CCC(=O)O,,1,0.06118924138265136,0.5541953740019641,0.6153846153846154,19 +CC(CCCCCCCOC(=O)C(=C)C)C,,0,0.75,0.0,0.75,6 +O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,,0,0.5277777777777778,0.0,0.5277777777777778,20 +OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,,0,0.3203859268880584,0.10818550168337016,0.42857142857142855,10 +OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,,0,1.0,0.0,1.0,5 +ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,,1,0.0,0.9615384615384615,0.9615384615384616,15 +OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,,,,,0.3,1 +O=C1NCC(=O)N1,,0,0.20704654197477163,0.12628679135856166,0.3333333333333333,8 +C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,,,,,0.10526315789473684,0 +CNc1snc2c1cccc2,,0,0.6153846153846154,0.0,0.6153846153846154,8 +C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.3333333333333333,0.3333333333333333,51 +Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,,1,0.0,0.9090909090909092,0.9090909090909091,41 +CN(/N=N/c1ccc(cc1)Br)C,,1,0.0,1.0,1.0,2 +Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,,0,0.7272727272727273,0.0,0.7272727272727273,4 +CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,,0,0.6034249973760294,0.1465750026239707,0.75,7 +COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,,1,0.17695312926680964,0.5503195980059177,0.7272727272727273,4 +Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,,1,0.048669665150898364,0.4128687963875632,0.46153846153846156,73 +COCCc1ccc(cc1)OCC(CNC(C)C)O,,0,0.43916832384262394,0.08464119996689991,0.5238095238095238,32 +O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,,1,0.28571428571428575,0.3458646616541354,0.631578947368421,2 +N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,,1,0.0,0.2631578947368421,0.2631578947368421,4 +O=Nc1cc(ccc1C)[N+](=O)[O-],,1,0.10439280038199632,0.4340687380795421,0.5384615384615384,467 +CC(C(=O)NCc1ccc(cc1)Cl)Br,,1,0.0,1.0,1.0,7 +CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,0,0.6101484331060401,0.38985156689396,1.0,56 +c1ccc2c(c1)cc1c3c2C=Cc3ccc1,,1,0.0,0.9090909090909091,0.9090909090909091,10 +C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.8181818181818182,0.0,0.8181818181818182,7 +CC(=O)/C=C\c1ccccc1,,0,0.5185185185185186,0.48148148148148157,1.0,3 +O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,,,,,0.7692307692307693,1 +COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,,1,0.33124577238418657,0.43798499684658276,0.7692307692307693,38 +CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,,1,0.0,1.0,1.0,8 +CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,,0,0.3527936424327163,0.3509100612709874,0.7037037037037037,20 +CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,,0,0.4425859629584796,0.018952498579981984,0.46153846153846156,19 +[O-]Cl.[Na+],,,,,0.2,0 +Cc1cccc2c1ccc1c2ccc2c1cccc2,,1,0.18617943723272118,0.8138205627672789,1.0,43 +CC1OC(C)OC(OC(O1)C)C,,,,,0.25,1 +[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,,1,0.0,0.75,0.75,10 +C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.8125,0.8125,2 +CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,1.0,0.0,1.0,4 +OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,,0,0.6034273164099064,0.04874659663357182,0.6521739130434783,19 +BrCC(COP(=O)(OCC(CBr)Br)O)Br,,1,0.0,1.0,1.0,2 +Sc1ccc(cc1)[N+](=O)[O-],,1,0.20117044623262617,0.42382955376737375,0.625,3 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,,,,,0.15625,0 +ClC(C(=O)C(Cl)(Cl)Cl)Cl,,1,0.0,0.4285714285714285,0.42857142857142855,3 +CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,,0,0.6923076923076923,0.0,0.6923076923076923,10 +CC(=O)Nc1ccc(cc1)c1ccccc1,,1,0.22202855018206996,0.6668603387068187,0.8888888888888888,12 +COc1ccc(cc1)C[C@@H]1OC1,,1,0.0,1.0,1.0,10 +c1ccc2c(n1)C1OC1C1C2O1,,0,1.0,0.0,1.0,2 +CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,,1,0.0,0.7407407407407407,0.7407407407407407,6 +Cc1cc(N)c(cc1C)C,,1,0.0,0.7142857142857143,0.7142857142857143,3 +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)c1cc(OC)c(c(c1)OC)OC,,0,1.0,0.0,1.0,2 +CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,,0,1.0,0.0,1.0,4 +BrCC(=O)c1ccccc1,,0,0.4693106704438149,0.3084671073339628,0.7777777777777778,3 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,,0,0.43478260869565216,0.0,0.43478260869565216,3 +Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,,1,0.0,1.0,1.0,6 +C=CC=O,,1,0.059341678256838205,0.3406583217431618,0.4,13 +O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,,0,0.15488503730876876,0.13923260975005478,0.29411764705882354,25 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,8 +O=C1c2ccccc2-c2c1ccc1c2cccc1,,0,0.52522042323057,0.47477957676943,1.0,16 +C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,,0,0.8125,0.1875,1.0,5 +CCOc1ccccc1[N+](=O)[O-],,0,0.3747007182761373,0.2681564245810056,0.6428571428571429,5 +CC(c1ccc(c(c1)O)C)C,,0,0.6363636363636364,0.0,0.6363636363636364,2 +ClCCC(=O)N(c1snc2c1cccc2)CC,,0,0.5411732371937369,0.19566886806942094,0.7368421052631579,4 +CCCCCCCCCCCCCCCCCCCC,,0,1.0,0.0,1.0,4 +OCC(CO)(C)C,,0,0.20801302748687425,0.19198697251312574,0.4,8 +[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,,1,0.027632134326218458,0.8890345323404482,0.9166666666666666,77 +COc1c(OC)c2occc2c2c1ccc(=O)o2,,0,0.34234234234234234,0.3243243243243243,0.6666666666666666,4 +Fc1cccnc1,,1,0.13807235086183745,0.2904990777095911,0.42857142857142855,29 +OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,,0,0.25209959594677495,0.17647183262465357,0.42857142857142855,15 +Cc1ccccc1c1ccccc1,,1,0.2386611500796407,0.7613388499203593,1.0,36 +ONc1ccc(cc1C)C,,1,0.0,0.7,0.7,3 +C(Sc1ccccc1)CSc1ccccc1,,0,0.23703703703703705,0.2074074074074074,0.4444444444444444,3 +O=Cc1cccc(c1)[N+](=O)[O-],,1,0.07588712575066071,0.7422946924311575,0.8181818181818182,10 +O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.11197870970697023,0.8880212902930298,1.0,34 +Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,,1,0.19898210630070515,0.6135178936992949,0.8125,4 +CCCCN(CC)CC,,0,0.7142857142857143,0.0,0.7142857142857143,3 +COC(=O)c1ccc(cc1)O,,0,0.4564564564564564,0.2102102102102102,0.6666666666666666,3 +O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,,0,1.0,0.0,1.0,2 +CCCCOP(=O)(OCCCC)OCCCC,,0,0.875,0.0,0.875,2 +Nc1ccc(cc1)N=Nc1ccccc1,,1,0.1317759808325846,0.8682240191674154,1.0,6 +O=c1[nH]ncc2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2 +CC1c2ccccc2-c2c1cccc2,,1,0.06916167664670658,0.6308383233532934,0.7,9 +CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,,0,0.36795071755785097,0.18760483799770458,0.5555555555555556,3 +Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,,1,0.12984336356141798,0.6883384546204002,0.8181818181818182,6 +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,,0,1.0,0.0,1.0,2 +ClCCOP(OCCCl)OCCCl,,1,0.14858490566037735,0.22641509433962265,0.375,3 +NCCNCCNCCNCCN,,1,0.3932584269662921,0.6067415730337078,1.0,5 +CCCCN([C@H](OC(=O)C)CCC)N=O,,1,0.020070345819892508,0.5424296541801075,0.5625,48 +OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,,1,0.0,0.9444444444444444,0.9444444444444444,9 +CCOc1cccc(c1)N,,1,0.30027384212406233,0.4997261578759376,0.8,5 +O=C1NC(=O)NC(=O)C1(O)O,,1,0.10561949898442789,0.18009478672985782,0.2857142857142857,5 +OC(=O)c1ccco1,,0,0.28131466076123246,0.11868533923876755,0.4,12 +CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,,0,0.3752868692338411,0.20804646409949232,0.5833333333333334,25 +Nc1ccccc1S(=O)(=O)O,,0,0.4871629258840627,0.14920071047957373,0.6363636363636364,4 +Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,,1,0.4713415829675501,0.5286584170324499,1.0,20 +COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,,1,0.24931569511358354,0.6078271620292736,0.8571428571428571,6 +Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],,1,0.020189600857937598,0.9798103991420624,1.0,46 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,,0,0.68,0.0,0.68,5 +Clc1cc(Cl)c2c(c1O)nccc2,,1,0.2487196143221416,0.31378038567785843,0.5625,69 +c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,,1,0.08930540242557884,0.9106945975744212,1.0,60 +CC(=O)O.CCCCCCCCCCCCNC(=N)N,,0,0.2361611475420013,0.04955313817228443,0.2857142857142857,41 +COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,,1,0.13603500684098968,0.1821468113408285,0.3181818181818182,36 +CC1(OC1)c1ccc(cc1)Br,,1,0.0,0.6,0.6,2 +O=Nc1ccc(cc1C)OP(=S)(OC)OC,,1,0.21668627225358966,0.2833137277464104,0.5,18 +[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],,1,0.0645895745955662,0.7131882031822115,0.7777777777777778,14 +O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,,1,0.13894898055669944,0.3873668089169848,0.5263157894736842,120 +O1C2C1C1N=NC2C2C1O2,,,,,0.16666666666666666,0 +ClC([N+](=O)[O-])(Cl)Cl,,1,0.110438190238689,0.17527609547559672,0.2857142857142857,13 +Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,,1,0.15575115610685494,0.5942488438931449,0.75,14 +C=CC(=O)OCC(C)(C)C,,0,0.5507507507507508,0.227027027027027,0.7777777777777778,3 +O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,,0,0.32258064516129037,0.0,0.3225806451612903,3 +OC(=O)c1ccc(cc1)C,,0,0.5538630786155538,0.2239146991622239,0.7777777777777778,3 +NCP(=O)(O)O,,0,0.3,0.0,0.3,3 +C=O,,,,,0.0,0 +Cn1c(N)nc2c1cc1ccccc1c2,,1,0.3050847457627119,0.3615819209039548,0.6666666666666666,2 +O=NN1CCC[C@@H]1c1cccnc1,,1,0.11369264883652488,0.35999156168979085,0.47368421052631576,33 +[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],,1,0.022827844283243394,0.9771721557167566,1.0,87 +[N-]=[N+]=NC[C@H](C(=O)O)N,,0,0.2985744273488501,0.24688011810569535,0.5454545454545454,27 +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,,0,0.3826759536666852,0.08607404633331477,0.46875,15 +O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,,0,0.6209449779429496,0.3202314926452857,0.9411764705882353,3 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,,0,0.3582407243756204,0.2017592756243797,0.56,11 +Cc1ccc(c(c1)[N+](=O)[O-])N,,1,0.32311024307234154,0.6768897569276584,1.0,14 +COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.15204098496116344,0.4361943091564837,0.5882352941176471,4 +COc1cc2cccnc2c(c1)[N+](=O)[O-],,1,0.15181561247845163,0.4364196816391954,0.5882352941176471,125 +OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,,1,0.028587221326496434,0.7491905564512814,0.7777777777777778,31 +N[C@H](C(=O)O)CSCCCl,,1,0.4670070892238267,0.5329929107761732,1.0,48 +CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,,0,0.35954780044236906,0.17891373801916932,0.5384615384615384,3 +OC(=O)[C@H](O)C,,0,0.7650597969299944,0.06827353640333905,0.8333333333333334,17 +COc1cc(OC)c(cc1C1OC1C)OC,,1,0.1930319420377397,0.2069680579622603,0.4,20 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,,0,0.6521739130434783,0.0,0.6521739130434783,13 +CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,,1,0.0,0.9565217391304348,0.9565217391304348,9 +CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,,1,0.09525267298869998,0.5201319423959154,0.6153846153846154,152 +BrCCC(=O)N1CCN(CC1)C(=O)CCBr,,,,,0.2,0 +Fc1cc2cccnc2c2c1nccc2,,1,0.0,0.6923076923076923,0.6923076923076923,6 +O=c1cc(n(n1c1ccccc1)C)C,,1,0.22874054995938528,0.304592783373948,0.5333333333333333,23 +CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,,0,0.3437321363308375,0.11081331821461705,0.45454545454545453,14 +Nc1[nH]c(=O)c2c(n1)[nH]nn2,,0,0.46666666666666673,0.0,0.4666666666666667,5 +CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,,0,1.0,0.0,1.0,14 +CCOCCOCCOCC,,0,0.5862068965517241,0.4137931034482759,1.0,3 +C1CCC2C(C1)CC1(CC2)CO1,,0,0.4293113279270147,0.1956886720729853,0.625,12 +N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,,1,0.0,0.3888888888888889,0.3888888888888889,2 +COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,,0,0.1758399769809456,0.14416002301905442,0.32,50 +N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],,1,0.0,0.5714285714285714,0.5714285714285714,4 +CCOC(=O)N(C)C,,1,0.0,0.4444444444444444,0.4444444444444444,8 +CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,,0,0.3046940333023178,0.11635859827662953,0.42105263157894735,17 +Cn1c(N)nc2c1cc1ccccc1n2,,1,0.1908433734939759,0.45621545003543584,0.6470588235294118,3 +CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,,1,0.09204108417406348,0.4579589158259365,0.55,24 +NC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5 +c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,10 +CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.6470588235294118,0.6470588235294118,2 +Nc1ccc(cc1)S(=O)(=O)O,,0,0.8000000000000002,0.0,0.8,5 +Brc1ccc2c(c1)C1OC1C1C2CCCC1,,0,0.6875,0.0,0.6875,2 +C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,,1,0.23835017434011085,0.26164982565988915,0.5,13 +CCOO,,0,0.125,0.125,0.25,2 +COC(=O)c1ccco1,,0,0.2646399296655118,0.13536007033448824,0.4,16 +COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,,0,0.31461577225089143,0.18538422774910857,0.5,8 +Oc1ccccc1c1ccccc1O,,1,0.20117351215423304,0.798826487845767,1.0,12 +[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],,1,0.0,0.75,0.75,9 +Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],,1,0.474261986221358,0.4887009767416048,0.9629629629629629,107 +CCCCC/C(=C\c1ccccc1)/C=O,,0,0.8693908076948088,0.13060919230519102,1.0,76 +O=C(N(C)C)Nc1ccc(c(c1)Cl)C,,0,0.4727540500736377,0.1272459499263623,0.6,5 +Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.12058903033502598,0.729410969664974,0.85,8 +CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,,0,0.41714947856315177,0.2495171881035149,0.6666666666666666,3 +COC(=O)C(NC(=O)C)CSCC(Br)C,,1,0.19075144508670522,0.8092485549132948,1.0,4 +CNc1ccc2c(c1)c1cc(O)ccc1cc2,,1,0.0,0.5833333333333334,0.5833333333333334,2 +c1ccc(cc1)/N=N/c1ccccc1,,1,0.0,1.0,1.0,2 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,,0,0.85,0.0,0.85,5 +CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,,1,0.16759265673709733,0.4724073432629026,0.64,4 +[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,,1,0.044943434447477296,0.9550565655525227,1.0,40 +ClC(C1=C(Cl)C(=O)OC1O)Br,,1,0.0,0.5384615384615384,0.5384615384615384,2 +CCCCCCCCCCCCCCCCCC1=NCCN1CCO,,0,0.24983137480419101,0.01683529186247567,0.26666666666666666,44 +CCN(c1ccc(cc1)N)CC,,0,0.425,0.19999999999999998,0.625,3 +ONc1ccc(cc1)Oc1ccccc1,,1,0.19218947633822875,0.4328105236617712,0.625,57 +[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,,1,0.0,0.75,0.75,5 +CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],,0,0.9666666666666667,0.0,0.9666666666666667,2 +Cc1ccc2-c3c(Cc2c1)cc(cc3)C,,0,0.4730101359314842,0.16335350043215208,0.6363636363636364,4 +ONS(=O)(=O)c1cccc2c1nccc2,,1,0.1944100382729242,0.27617819702119345,0.47058823529411764,118 +N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,,1,0.0,1.0,1.0,7 +NCCc1c[nH]c2c1cc(O)cc2,,0,0.6,0.0,0.6,3 +[O-][N+](=O)c1ccccc1S(=O)(=O)O,,0,0.7692307692307693,0.0,0.7692307692307693,3 +CCCCC=C,,0,0.8571428571428571,0.0,0.8571428571428571,5 +COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,,0,0.9411764705882353,0.0,0.9411764705882353,2 +CC(=[N+]([O-])[O-])C,,,,,0.2857142857142857,1 +O=C1CCc2c1c1c(cc2)ccc2c1cccc2,,1,0.0,0.846153846153846,0.8461538461538461,2 +Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,8 +OCN=N,,,,,0.1111111111111111,0 +CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,,0,0.6086956521739131,0.0,0.6086956521739131,5 +OCCN(c1ccc2c(c1)cccc2)CCO,,1,0.11999767852496614,0.41846385993657226,0.5384615384615384,225 +Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,,0,0.3985717940964388,0.10142820590356122,0.5,6 +BrCCOC(=O)C=C,,0,0.43538414949984117,0.12017140605571443,0.5555555555555556,29 +c1ccc(cc1)N/N=N/c1ccccc1,,1,0.35000000000000003,0.65,1.0,2 +[O-][N+](=O)c1ccccc1C,,1,0.26283253496194275,0.46444019231078454,0.7272727272727273,24 +Brc1ccc(cc1)[N+](=O)[O-],,1,0.14054140381697677,0.6594585961830233,0.8,5 +ClCc1ccc(cc1)[N+](=O)[O-],,1,0.14217801506618885,0.6760038031156295,0.8181818181818182,5 +O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,,0,0.642857142857143,0.0,0.6428571428571429,3 +FC(OC(C(F)(F)F)Cl)F,,,,,0.15384615384615385,0 +CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,,0,0.4743784523326743,0.05503331237320811,0.5294117647058824,56 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],,0,0.8571428571428571,0.0,0.8571428571428571,3 +COc1nncc2c1cccn2,,1,0.17142086848576799,0.328579131514232,0.5,58 +CCC/C=N\O,,0,0.2222222222222222,0.0,0.2222222222222222,2 +Clc1cc(Cl)c(c(c1Cl)Cl)Cl,,0,0.8,0.0,0.8,3 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,,1,0.1116028959116941,0.43385164954285127,0.5454545454545454,17 +OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],,1,0.0,1.0,1.0,12 +[O-][N+](=O)c1nccn1C,,1,0.0,0.4375,0.4375,7 +Oc1ccc(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,3 +CC(Br)(C)C,,0,0.25,0.0,0.25,4 +OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,,0,1.0,0.0,1.0,3 +CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,,0,0.7083333333333334,0.0,0.7083333333333334,2 +OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,,1,0.07571118833879716,0.535399922772314,0.6111111111111112,38 +CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,,1,0.0,0.6086956521739131,0.6086956521739131,2 +CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,,,,,0.7,1 +[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6842105263157895,0.6842105263157895,2 +COCCOCCOCCOC,,0,0.689655172413793,0.3103448275862069,1.0,3 +CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,,0,0.8008009751001218,0.1991990248998781,1.0,8 +OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,,0,0.2727272727272727,0.0,0.2727272727272727,2 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,,0,0.5610708177174091,0.13892918228259082,0.7,22 +Clc1nncc2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.0536261083222013,0.9463738916777986,1.0,38 +COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,,0,0.3198556196020859,0.05514438039791409,0.375,56 +CCCC[C@H](COC(=O)CCCCC(=O)O)CC,,0,0.7857142857142856,0.0,0.7857142857142857,5 +COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,,0,0.3792892191514589,0.2873774475152077,0.6666666666666666,12 +ClCc1ccc(cc1)C(F)(F)F,,0,0.3984353294754023,0.17299324195316912,0.5714285714285714,49 +c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,,1,0.08073038964769697,0.919269610352303,1.0,24 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,,0,0.5483870967741935,0.0,0.5483870967741935,2 +NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,,0,0.2721298413727416,0.05219448295158276,0.32432432432432434,6 +OC(=O)c1cccc(c1C)[N+](=O)[O-],,1,0.0,0.6,0.6,4 +CC([C@](C(=O)O)([C@H](O)C)O)C,,0,0.3076923076923077,0.0,0.3076923076923077,7 +CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,,1,0.14714923485882278,0.1710325833229954,0.3181818181818182,32 +CCC/N=N/O.[K+],,1,0.0,0.3333333333333333,0.3333333333333333,5 +COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,,0,0.38636363636363635,0.38636363636363635,0.7727272727272727,2 +Cc1cc(C)c2c(c1)c1ccccc1cc2,,1,0.1771645636127895,0.7228354363872105,0.9,38 +c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,,1,0.0,1.0,1.0,16 +Cc1ccc(c(c1)N)O,,1,0.0,0.6363636363636364,0.6363636363636364,2 +Oc1cccc2c1ccc1c2ccc2c1cccc2,,1,0.21960838999167898,0.6692804988972099,0.8888888888888888,32 +CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,,0,0.39240193306491994,0.07818630222919769,0.47058823529411764,22 +O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4 +Nc1c(C)cccc1N,,1,0.14527845036319612,0.45472154963680383,0.6,4 +FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,,1,0.062315938307992084,0.23180170875083145,0.29411764705882354,10 +OCCN(N=O)CC,,1,0.0,0.7500000000000001,0.75,3 +ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,,1,0.30582524271844663,0.33703190013869627,0.6428571428571429,2 +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 +COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,,1,0.0,0.5517241379310345,0.5517241379310345,3 +C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,,,,,0.15,0 +CC1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.17026106696935298,0.5797389330306469,0.75,8 +Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,,1,0.0,0.6470588235294119,0.6470588235294118,3 +C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,,,,,0.2,0 +OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9230769230769232,0.9230769230769231,7 +[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,0,0.37691142030582725,0.3289709326353492,0.7058823529411765,4 +OC(=O)C(CCl)Cl,,0,0.8718861209964411,0.1281138790035587,1.0,5 +CCCCN(CCC)N=O,,1,0.0,0.875,0.875,20 +O=C(Nc1ccccc1C)CC(=O)C,,0,0.4737295434969853,0.19293712316968128,0.6666666666666666,3 +NC(=S)Nc1ccccc1,,0,0.3337378640776699,0.2912621359223301,0.625,2 +COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,,0,0.5806451612903226,0.0,0.5806451612903226,3 +C/C=N\O,,0,0.2222222222222222,0.0,0.2222222222222222,2 +Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,,1,0.07921237560255932,0.4662421698519861,0.5454545454545454,442 +[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],,1,0.18653770232925382,0.5634622976707461,0.75,8 +CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,,0.7714285714285715,1 +OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.08678100883772208,0.6732189911622779,0.76,10 +CCCCCCCCCCCCCCCCCC(=O)O.[Li+],,0,0.875,0.0,0.875,10 +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,,,,,0.4782608695652174,1 +OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,,0,0.7333333333333333,0.0,0.7333333333333333,4 +O=C1C=C/C(=N/C(=O)C)/C=C1,,0,0.6781372347001854,0.32186276529981456,1.0,9 +Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.5789473684210527,0.5789473684210527,8 +CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,4 +COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,,1,0.08344627436510585,0.6224360785760708,0.7058823529411765,6 +CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,,,,0.391304347826087,1 +Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,,0,1.0,0.0,1.0,4 +OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],,0,0.6695797687972957,0.2589916597741329,0.9285714285714286,22 +C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,,1,0.3120567375886525,0.3754432624113475,0.6875,2 +CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,,1,0.05925602055908358,0.2740773127742498,0.3333333333333333,268 +[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,7 +CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7,0.7,7 +Nc1cn[nH]c(=O)c1Cl,,0,0.31519699812382745,0.14634146341463417,0.46153846153846156,3 +[O-][N+](=O)c1ccc(o1)c1cscn1,,1,0.0,0.5882352941176471,0.5882352941176471,4 +Cc1c(N)cccc1N=Nc1cccc(c1C)N,,1,0.0,0.5714285714285714,0.5714285714285714,7 +Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7625459699662888,0.2374540300337113,1.0,15 +COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.0,0.7407407407407407,0.7407407407407407,3 +CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,,1,0.018756158614671416,0.7085165686580559,0.7272727272727273,35 +N#Cc1cc(c2ccncc2)c([nH]c1=O)C,,0,0.406301824212272,0.14925373134328357,0.5555555555555556,3 +Nc1ccc(cc1)N=Nc1ccc(cc1)N,,1,0.0,1.0,1.0,4 +[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],,1,0.03894939036257413,0.6110506096374259,0.65,124 +CCOC(C(=O)C(O)O)C,,,,,0.2,0 +[O-][N+](=O)c1nc2c(n1C)cccc2,,1,0.0,0.5833333333333334,0.5833333333333334,2 +N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,,0,0.4736842105263158,0.0,0.47368421052631576,9 +Cn1cccc1,,0,0.4498839907192576,0.05011600928074247,0.5,7 +Nc1ccc(cc1)N=Nc1cccc(c1N)N,,1,0.0,0.7,0.7,4 +[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.013343075896686468,0.8957478331942225,0.9090909090909091,65 +O=c1n(CC2CO2)sc2c1cccc2,,1,0.0,0.5789473684210527,0.5789473684210527,2 +Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.038435140700068635,0.9615648592999314,1.0,22 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,,0,0.2804030331434307,0.20107844833805075,0.48148148148148145,16 +O/N=C/c1ccccn1,,0,0.25432116090764645,0.16234550575902024,0.4166666666666667,20 +C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,,0,1.0,0.0,1.0,4 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,,0,0.43333333333333335,0.0,0.43333333333333335,5 +O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,,1,0.0831973898858075,0.5168026101141924,0.6,7 +CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,,0,0.4514519864600035,0.21521468020666312,0.6666666666666666,6 +OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.17226426994638913,0.6610690633869443,0.8333333333333334,4 +CN=[N+](C)[O-],,0,0.37500000000000006,0.0,0.375,3 +[O-][N+](=O)c1cc(C)c2c(c1)cccc2,,1,0.040897127101943424,0.7448171586123423,0.7857142857142857,18 +O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.6538461538461539,0.6538461538461539,4 +CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,,1,0.14561017181104519,0.6321676059667325,0.7777777777777778,9 +Clc1cccnc1,,0,0.35612509070667586,0.1438749092933241,0.5,24 +O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7857142857142857,0.7857142857142857,2 +Cn1cnc(c1c1ccccc1)[N+](=O)[O-],,1,0.0,0.5333333333333333,0.5333333333333333,2 +CCOC(=O)CC(=O)C,,0,0.5833333333333334,0.0,0.5833333333333334,2 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.023843442271133036,0.9761565577288669,1.0,92 +Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,,1,0.09858468938111924,0.9014153106188808,1.0,55 +OCC(CO)O,,0,0.6,0.0,0.6,2 +O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3 +Nc1cccc2-c3c(Cc12)cccc3,,1,0.21323529411764705,0.4534313725490196,0.6666666666666666,6 +CCNC(=O)CC[C@@H](C(=O)O)N,,0,0.5533283509814444,0.44667164901855566,1.0,47 +c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,,1,0.20845462862846215,0.6248787047048713,0.8333333333333334,12 +Cc1cccc2c1cc1ccccc1c2,,1,0.14882202169375994,0.7400668671951288,0.8888888888888888,42 +N#CCc1ccccc1[N+](=O)[O-],,1,0.09875014642848125,0.40124985357151877,0.5,471 +CCc1ccccc1O,,0,0.373655203943886,0.22634479605611396,0.6,178 +Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7272727272727273,0.7272727272727273,10 +Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.09469709479617337,0.6910171909181124,0.7857142857142857,16 +ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,,1,0.07217063935498777,0.6478293606450123,0.72,10 +N#N=NCCC(C(=O)O)N,,0,0.31825704916255115,0.22719749629199432,0.5454545454545454,40 +COC(=O)C12OC2(C)C(OC1=O)C,,1,0.27774352187448303,0.36511362098265987,0.6428571428571429,15 +Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,,0,0.6923076923076923,0.0,0.6923076923076923,4 +N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,,0,0.42704879204168644,0.0729512079583136,0.5,6 +OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,,1,0.08388072711971283,0.9161192728802872,1.0,18 +OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.19864793775174505,0.6346853955815883,0.8333333333333334,25 +COc1cc(ccc1OC)CC1CO1,,1,0.0,1.0,1.0,6 +OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C,,0,0.782608695652174,0.0,0.782608695652174,3 +O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,,0,0.2894736842105263,0.2894736842105263,0.5789473684210527,2 +BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.0,0.9,0.9,10 +Cc1cc(C)c(c(c1N)C)N,,1,0.21356882516249662,0.5007168891232178,0.7142857142857143,55 +OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.09606332753277466,0.9039366724672253,1.0,19 +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 +Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,,1,0.0,0.9166666666666666,0.9166666666666666,11 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.46554149085794655,0.034458509142053444,0.5,27 +CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,1.0,1.0,8 +O=C(c1cnccc1C(F)(F)F)NCC(=O)N,,0,0.6111111111111112,0.0,0.6111111111111112,3 +O=NN(Cc1cccc(c1)Br)C,,1,0.0,0.8333333333333334,0.8333333333333334,3 +ONc1ccc(cc1)Sc1ccccc1,,1,0.11073199132780703,0.514268008672193,0.625,36 +O=c1[nH]cc(cc1N)c1ccncc1,,1,0.1801907074333708,0.31980929256662916,0.5,25 +O=NN(CC(=O)O)CC(=O)O,,1,0.09490150637311703,0.40509849362688294,0.5,12 +C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,,0,1.0,0.0,1.0,4 +CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,,0,0.25,0.0,0.25,8 +CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,,1,0.24200742731722164,0.3034471181373238,0.5454545454545454,99 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,,0,0.5625,0.0,0.5625,2 +O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],,1,0.27954256670902156,0.45379076662431167,0.7333333333333333,5 +CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,,0,0.6842105263157895,0.0,0.6842105263157895,2 +Clc1ccc2c(n1)cccc2,,1,0.1505038298173254,0.3040416247281291,0.45454545454545453,159 +c1ccc(cc1)CN1CCN=N1,,1,0.09074329897170465,0.272893064664659,0.36363636363636365,12 +CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,,1,0.204954954954955,0.3783783783783784,0.5833333333333334,3 +c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,,1,0.0,0.9090909090909091,0.9090909090909091,10 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,,1,0.2709677419354839,0.2744868035190616,0.5454545454545454,2 +[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5909090909090909,0.0,0.5909090909090909,2 +Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,,1,0.05234231876472128,0.9476576812352787,1.0,16 +C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.17026106696935298,0.5797389330306469,0.75,8 +O=C(c1ccccc1)c1ccccc1,,1,0.19797801146227464,0.3020219885377253,0.5,111 +Oc1ccc(c(c1)O)C(=O)O,,0,0.7,0.0,0.7,3 +OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,,0,0.7923008057296328,0.20769919427036704,1.0,4 +CCCCCCCCCCCCCCCCCCO,,0,1.0,0.0,1.0,6 +O=Cc1ccccc1O,,0,0.3548506620983154,0.22848267123501792,0.5833333333333334,123 +OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.08039388294061046,0.6071061170593894,0.6875,8 +ClCc1c2ccccc2cc2c1cccc2,,1,0.16421889389753283,0.7246699949913561,0.8888888888888888,11 +[O-][N+](=O)c1ccccc1c1ccccc1,,1,0.026220997296793766,0.973779002703206,1.0,104 +OCCCCCCCCCCCCCCCCCC(=O)O,,0,0.5879984136961096,0.03700158630389038,0.625,46 +O=C1c2ccccc2C(=O)c2c1cccc2,,1,0.061728395061728406,0.49382716049382724,0.5555555555555556,9 +C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],,1,0.0667620029285383,0.5443491081825729,0.6111111111111112,7 +O[C@@H]1OC(=O)C(=C1Cl)Cl,,1,0.0,1.0,1.0,2 +Oc1ccc(cc1N)S(=O)(=O)C,,0,0.2324530475540795,0.20504695244592053,0.4375,21 +Cc1nccc2c1[nH]c1c2cccc1.Cl,,1,0.0,0.9166666666666666,0.9166666666666666,3 +Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,,1,0.0,1.0,1.0,9 +[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],,1,0.20117044623262617,0.42382955376737375,0.625,3 +CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.36,0.36,51 +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,,0,0.5,0.0,0.5,29 +O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,,0,0.5454545454545454,0.0,0.5454545454545454,2 +CCCOc1ccc(cc1N)N,,1,0.0,0.6153846153846154,0.6153846153846154,2 +CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,,,,,0.5294117647058824,1 +CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,,0,0.8806947057244182,0.06667371532821335,0.9473684210526315,10 +CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.7272727272727273,0.0,0.7272727272727273,4 +OCC1OC(CC1O)n1ccc(=O)[nH]c1=O,,0,0.7637527608421625,0.23624723915783746,1.0,16 +CCOC(=O)C(CS)N,,0,0.2619329402022764,0.10170342343408723,0.36363636363636365,36 +OCC[N+](C)(C)C,,0,0.2023809523809524,0.04761904761904762,0.25,5 +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,,1,0.3578947368421053,0.6421052631578947,1.0,5 +O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,,0,0.7284407665505227,0.20905923344947736,0.9375,4 +O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,,,,,0.17647058823529413,0 +[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.01172923110994001,0.9882707688900599,1.0,72 +OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],,0,0.5483870967741935,0.0,0.5483870967741935,2 +CCSCCSP(=O)(OC)OC,,0,0.36840213671695854,0.25659786328304146,0.625,9 +CCCCCCCCCCCC=C,,0,1.0,0.0,1.0,5 +Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,,1,0.0,1.0,1.0,11 +CC(C(CCl)Br)Br,,1,0.22213911742707554,0.7778608825729244,1.0,7 +Clc1ccc(c(c1)Cl)[N+](=O)[O-],,1,0.08955223880597016,0.6377204884667571,0.7272727272727273,7 +O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,,1,0.0,0.8846153846153846,0.8846153846153846,7 +c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,,1,0.0,0.846153846153846,0.8461538461538461,19 +CCCCOCC=O,,0,0.39258791981137126,0.06195753473408327,0.45454545454545453,38 +COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,,0,0.31040802522821803,0.18959197477178197,0.5,15 +Nc1ccc(c(c1)N)Cl,,1,0.24390243902439024,0.4227642276422764,0.6666666666666666,3 +CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,,0,1.0,0.0,1.0,12 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,,0,0.5838453812781442,0.12448795205518924,0.7083333333333334,6 +OCCCO/C=C/C=C/C=C/C=C/C=C/CC,,1,0.0,0.6428571428571429,0.6428571428571429,7 |