diff options
| author | Christoph Helma <helma@in-silico.ch> | 2016-03-01 14:32:26 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2016-03-01 14:32:26 +0100 |
| commit | 0cf1fbb00da896a70aacdba109d39bf2cba8f2d4 (patch) | |
| tree | 794bc9ef777f920ae299599355c4b13c4df42a67 | |
| parent | 799ac13e2424dafbabc817854ecd1f4a608c59d9 (diff) | |
pls regression with caret tune
| -rw-r--r-- | data/combined-cv.csv | 1221 | ||||
| -rw-r--r-- | data/combined-cv.id | 2 | ||||
| -rw-r--r-- | data/combined-test-predictions.csv | 294 | ||||
| -rw-r--r-- | data/combined-test-predictions.id | 2 | ||||
| -rw-r--r-- | figure/crossvalidation.pdf | bin | 13484 -> 13667 bytes | |||
| -rw-r--r-- | figure/dataset-variability.pdf | bin | 10357 -> 10357 bytes | |||
| -rw-r--r-- | figure/test-correlation.pdf | bin | 7597 -> 7618 bytes | |||
| -rw-r--r-- | figure/test-prediction.pdf | bin | 10896 -> 10900 bytes | |||
| -rw-r--r-- | loael.md | 6 | ||||
| -rw-r--r-- | loael.pdf | bin | 759539 -> 759798 bytes |
10 files changed, 765 insertions, 760 deletions
diff --git a/data/combined-cv.csv b/data/combined-cv.csv index 7d6359b..853ea0c 100644 --- a/data/combined-cv.csv +++ b/data/combined-cv.csv @@ -1,634 +1,637 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0014217916687719956,0.625 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.002387671183307973,0.4375 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.03806504214723742,0.7272727272727273 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.044090771816319076,0.18181818181818182 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.037229670092100806,0.6521739130434783 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.004010065596865467,0.5454545454545454 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.001107636536884408,0.5 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.002061537057415606,0.5 -CCSCCSP(=S)(OCC)OCC,0.00036443,0.0045393269903714764,0.5 -CNC(=O)ON=CC(SC)(C)C,0.00052559,0.058837247552187444,0.35294117647058826 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.05432467306381369,0.4230769230769231 -CCSCSP(=S)(OCC)OCC,0.00061449,0.0033397489227135033,0.5454545454545454 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.0415534190320412,0.17391304347826086 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.0003704141467113901,0.4375 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.5799160071304471,0.16666666666666666 -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.004760493760561179,0.46153846153846156 -CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0014369137370621636,0.29411764705882354 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0013512631119732106,0.375 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.011744057540543631,0.6428571428571429 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.10771356141815085,0.4 -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.008598461399213199,0.2222222222222222 -COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.001174623533543087,0.3125 -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,0.007054323504366715,0.7818181818181819 +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0013256949622119727,1 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0016651169838136368,1 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.011177655078409487,1 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.048911153468458216,1 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.015673431840531892,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.0024055968139354584,1 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0003872005608077999,1 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.0010281938554488118,1 +CCSCCSP(=S)(OCC)OCC,0.00036443,0.0031857123201829984,1 +CNC(=O)ON=CC(SC)(C)C,0.00052559,0.048676702040700716,1 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.19663123960711684,1 +CCSCSP(=S)(OCC)OCC,0.00061449,0.000833087380536691,1 +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.3394560489313465,1 +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00023878471503217986,1 +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.5915467780579419,1 +CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.006810211870769872,1 +CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0016027297178080409,1 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.000474144996915765,1 +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.007284727000192782,1 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.10209707294282794,1 +CNC(=O)CSP(=S)(OC)OC,0.0010905,0.00950743899812471,1 +COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.0016027297178080409,1 +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,0.004752783530343041,1 ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,6.240058509303287e-05,0.625 -CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.0038585508271398753,0.3 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.05033510609279159,0.5652173913043478 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.18419594508462586,0.18518518518518517 -CCSCCSP(=O)(OC)OC,0.0015199,0.0006881676103681019,0.5 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.009344152008287343,0.25 -COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0389551912110335,0.4117647058823529 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.0389551912110335,0.4117647058823529 -OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.001735715,0.0052556798450402575,0.6666666666666666 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.019031415342926475,0.16666666666666666 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00020147518780410848,0.25 -CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0018784603475727084,0.5 -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.00194425,0.00328366904754266,0.7818181818181819 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.041294408404920935,0.7 -CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.008469783810754087,0.4117647058823529 -COP(=O)(SC)N,0.0020549,0.07267302761993463,0.13333333333333333 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.026979255422540108,0.6875 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.008124789971744695,0.45 -CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,0.00368614048659253,0.20238095238095238 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.011091431540013933,0.56 -S=C1NCCN1,0.0024472,0.08174796252599273,0.5 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.018004455580709268,0.6521739130434783 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.021604427320382473,0.42857142857142855 -C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.19526026520942552,0.2222222222222222 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.04118632979409073,0.2608695652173913 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.008074684367671859,0.34782608695652173 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.11630958446837812,0.5625 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.181701157295069,0.16666666666666666 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.060230460463752904,0.6521739130434783 -CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.0789063518664207,0.15384615384615385 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.019637365584442474,0.3333333333333333 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.05294316778589058,1 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.06607547835269201,1 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.09183472702855526,0.23529411764705882 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.27185317319515523,0.1875 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.053435210957522385,0.5185185185185185 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.015501877833941077,0.25 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.04459040451562867,0.65625 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.004893159818397271,0.5454545454545454 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.006118512671781111,0.391304347826087 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.040912231886444037,0.7 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.040882885937719944,0.6153846153846154 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.09684939846922258,0.5882352941176471 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.00860126423017877,0.6875 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.12174528763091433,0.5909090909090909 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.019671612356886217,0.35 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.01161096345621582,0.6428571428571429 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.059178319133560156,0.4166666666666667 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.07352889469821947,0.5714285714285714 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.06931602375986566,0.2 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.05400383479836238,0.7272727272727273 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.02183407608640509,0.5625 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.15203639951418757,1 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.1259366799298983,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.06273401881903051,0.7647058823529411 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.018647702399605684,0.25 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.04182859278304638,0.5625 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.05376847646263247,0.7391304347826086 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.04353688114760683,0.7647058823529411 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.007735482971000493,0.7272727272727273 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.011238266231223978,0.30434782608695654 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.0612015458451966,0.3 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.05829755270422516,0.28 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.07979769003811252,0.625 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.045008849186345214,0.5 -CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.14075242906006835,0.4074074074074074 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.0637893211408319,0.44 -CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.10294469177718764,0.42857142857142855 -CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.0514139683899487,0.7857142857142857 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.03948122955129882,0.41935483870967744 -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.0810819364697864,0.47619047619047616 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.01738277677599439,0.3235294117647059 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.0778640745530814,0.5454545454545454 -COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.012690525889265763,0.25 -CCCSP(=O)(SCCC)OCC,0.010069,0.0024443935181155557,0.46153846153846156 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.0637570664808276,0.5454545454545454 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.1859458636933644,0.4 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.04303493639260044,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.07361762240710984,0.56 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0003926753140242446,0.4 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.060049358079200595,0.35714285714285715 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.1026953824737063,0.4074074074074074 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.04705241825628933,0.21212121212121213 -CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,0.012735,0.004532815045759211,0.44642857142857145 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.002556542836404612,0.4642857142857143 -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,0.354264585875147,0.25 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.047587776145376404,0.7083333333333334 -CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.004120009240704264,0.14285714285714285 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.05302771769054266,0.22727272727272727 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.061191696080578985,0.4444444444444444 -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,2.209826964163463,0.17391304347826086 -CCN(C(=O)SCC)C1CCCCC1,0.01393,0.05635527402003195,0.42857142857142855 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.11617647948113888,0.5 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.04151432282975013,1 -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,0.01425,0.0895734445319006,0.2 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.06615743296987836,0.6842105263157895 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.07032120267651988,0.19230769230769232 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.06131549254879191,0.52 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.04986963717324331,0.5714285714285714 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.051870479532762394,0.4 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.06778318699910536,0.23076923076923078 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.04889072968274209,0.44 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.06955424762704131,0.15151515151515152 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.12253142366009144,0.5925925925925926 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.0498566148723968,0.5625 -CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.11547581262044056,0.2 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.08925645517812728,0.7058823529411765 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.00967740922944127,0.30434782608695654 -N#Cc1c(Cl)cccc1Cl,0.0165685,0.0661360841311593,0.4 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.058580671370471814,0.4 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.011754331984336112,0.6875 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.05909129755135748,0.52 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.11817124906586006,0.5833333333333334 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.06256013590008253,0.25 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.18207202585595558,0.4583333333333333 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.07215960425737064,0.2 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.029859181449832933,0.6521739130434783 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.04750611926766313,0.21212121212121213 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.020603903342991257,0.25 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.06935994207608293,0.2 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.02859667343424836,0.35 +CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.004862125791750852,1 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.01272848084265041,1 +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.1436976283211822,1 +CCSCCSP(=O)(OC)OC,0.0015199,0.000843810750131057,1 +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.0074692781583135725,1 +COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0023344044363854274,1 +COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.00219330189291048,1 +OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.001735715,0.0017196076009231797,1 +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.008514092051115103,1 +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.0002087548329594874,1 +CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.003299645431958148,1 +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.00194425,0.0020143710247334714,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.014130212225346979,1 +CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.007421163190711053,1 +COP(=O)(SC)N,0.0020549,0.32686975597991175,1 +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.008599103970165984,1 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.006226953399598135,1 +CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,0.011736440632139812,1 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.0076397623343973636,1 +S=C1NCCN1,0.0024472,0.8700068298681244,1 +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.00040440532195588495,1 +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.004966131230882334,1 +C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.14662384480405752,1 +Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.06691554271741995,1 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.048408370628155103,1 +CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.04605306530301147,1 +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.2530228410823333,1 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.033024789752444356,1 +CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.1006183990667006,1 +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.02324835624859495,1 +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.013067571132986849,1 +CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.01702737277422357,1 +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.1003905136708278,1 +Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.11868912490120381,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.04824745927102927,1 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.00874579034717669,1 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.026551476994806377,1 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.002499790726477004,1 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0046994079738164616,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.014052887933215791,1 +CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.019871878568418867,1 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.05689806609873522,1 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.008888961196783047,1 +COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.4193655175382834,1 +ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.005535904142441076,1 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.00914730720067219,1 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.06080482197222799,1 +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.07149526202720871,1 +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.06940291643582872,1 +CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.02110352327391748,1 +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.004920232148789232,1 +Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.0053531458724221555,1 +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.004928836184751161,1 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.0237544149065793,1 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.019776424459769452,1 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.01656714837148342,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.0476361414541629,1 +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.0037767398986128737,1 +N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.00036850298033193655,1 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.018670394100004213,1 +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.06993971285350462,1 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.04959851365590442,1 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.08360420535197528,1 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.0053864179991845295,1 +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.20483635152194707,1 +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.03630918352887816,1 +CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.06345481449677945,1 +CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.021314799504830784,1 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.06848237855881614,1 +N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.07580141426377905,1 +Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.018192563862906578,1 +CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.030129053812819197,1 +COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03740024117431609,1 +CCCSP(=O)(SCCC)OCC,0.010069,0.012239556496400182,1 +FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.038274942065551015,1 +CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.24114233756442657,1 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.016511847302981244,1 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.03482970362412285,1 +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0002292959719534936,1 +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.12281327824391676,1 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.0648896491245731,1 +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.026819869452434184,1 +CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,0.012735,0.039944372672364246,1 +CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.004239636609434808,1 +COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,1.3103442276911403,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.02515173772898091,1 +CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.11337620636172581,1 +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.07044883675706053,1 +CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.09038896177801285,1 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,1.4201104638681799,1 +CCN(C(=O)SCC)C1CCCCC1,0.01393,0.1637094971395815,1 +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.052364401039062904,1 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.013695451802738396,1 +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,0.01425,0.12753835596438312,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.12426923563661679,1 +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.06519419550170291,1 +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.06037968254378457,1 +N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.05674473010193558,1 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.0030525301132065135,1 +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.07648672894220068,1 +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.05299445071745992,1 +N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.05976038045583072,1 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.1279473076510558,1 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.011266947490121013,1 +CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.09456005347303233,1 +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.0877536969078648,1 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.011133307740527188,1 +N#Cc1c(Cl)cccc1Cl,0.0165685,0.07835025199246949,1 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.028007952247435894,1 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.002172216188722482,1 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.032850559015257706,1 +CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.07937722694698279,0.3076923076923077 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.028540454851763406,1 +COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.2448121299470774,1 +c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.0944847039982625,1 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.007130921476270174,1 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.026731194277271778,1 +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.11278481360348319,1 +C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.17703724711923066,1 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.03471919259139461,1 ClC=C,0.020801,0.045958000000000006,0.14285714285714285 -Clc1cccc(c1)c1ccccc1,0.021203,0.08163878751895702,0.5714285714285714 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.04989791489528826,0.35294117647058826 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.14028642013347056,0.23076923076923078 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.007113159965524746,0.3684210526315789 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.06427116619035218,0.1935483870967742 -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.9379250053916116,0.21739130434782608 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.4151902365877499,0.2608695652173913 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.09263438664526209,0.4583333333333333 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.03637411132932706,0.64 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.06909760092644601,0.7857142857142857 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.08951784174428348,0.3333333333333333 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.07081052285775363,0.5454545454545454 -CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.036933079152838943,0.7272727272727273 -OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.0535416145226081,0.5625 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.05962584742535818,0.5833333333333334 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.08098294608077719,0.75 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.03480977385954742,0.7142857142857143 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.06892071756169256,0.6 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.04456963832136059,1 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.05061406601856746,0.5 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.31192318896493887,0.18181818181818182 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,0.6228879049171717,0.38095238095238093 -CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.039270333613329475,0.35294117647058826 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.05860547723557524,0.4642857142857143 -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.05917510662809503,0.7083333333333334 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.07736716976172255,0.5 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.03860911367599241,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.12770736617039158,0.3 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.03463354687834576,0.64 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.04881334870684869,0.8333333333333334 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.04965523784963644,0.5 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.04965523784963644,0.5 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.04382150969513227,1 +Clc1cccc(c1)c1ccccc1,0.021203,0.23322591988057662,1 +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.01673172895185738,1 +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.2052533974522454,1 +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.0047136458758295675,1 +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.07698977613299948,1 +CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.3627977428877979,1 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.6148326720757263,1 +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.11659835420727983,1 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.0389848363641309,1 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.012683003380057267,1 +CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.10085113391523537,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.10576215176905492,1 +CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.013287015321023797,1 +OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.029473298093290683,1 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.2214780319183428,1 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.10638027419660342,1 +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.050316374651973673,1 +CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.0880353148754688,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.007071037608874015,1 +O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.07150265077709765,1 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.25137010092137463,1 +CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,1.7574175288355434,1 +CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.008508266684841203,1 +Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.0223121709933489,1 +CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.13616685989138735,1 +[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.0676663511476331,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.015947177847531368,1 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.1446766215634559,1 +OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.017258929364652273,1 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.038405800947860204,1 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.02379431320371135,1 +CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.028210999999999983,1 +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.04879363214984973,1 CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.028877,0.0022907000000000005,0.20238095238095238 -N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.025496792623787946,0.15384615384615385 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.11826561259855722,0.2857142857142857 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.021304348699283174,0.36666666666666664 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.05858580640841339,1 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.6288920824638315,0.25925925925925924 -CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.03820585850287864,0.6 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.3052936955488376,0.75 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.08647208891589746,0.16 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.07356030387966817,0.46875 +N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.026140150366013495,1 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.14837646978213873,1 +C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.010777716336569787,1 +CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.02958265326244864,1 +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.7874696282154092,1 +CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.05513762602100957,1 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.40712286413682425,1 +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.0763709804986192,1 +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.0847061467698462,1 CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.045802700696995706,0.6428571428571429 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.4146987642060422,0.5555555555555556 -CN1CN(C)CSC1=S,0.03266,0.042167946307218554,0.16666666666666666 -CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,0.03148341934573847,0.44642857142857145 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.09312642348895561,0.19230769230769232 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.03212692984238907,0.7142857142857143 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.055123168049769154,0.4 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.07296119172821808,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.06991805766205146,0.6363636363636364 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.09124651379709221,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.01272097418038631,0.34782608695652173 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.046602305356792814,0.2222222222222222 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.04629020485773635,0.18181818181818182 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.06732647388119649,0.36363636363636365 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.0028137916102301762,0.25925925925925924 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.06183343224894698,0.3225806451612903 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.07661292782166658,0.20588235294117646 -CC(Cc1ccccc1)N,0.036981,0.13510151788164082,0.3333333333333333 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.055961825541853985,0.43478260869565216 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.09904192769025684,0.631578947368421 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.08531377755682364,0.4 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.004905401922503046,0.13636363636363635 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.0926997393843309,0.30303030303030304 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.061493335806026304,0.6818181818181818 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.1388615359205219,0.15384615384615385 +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.03743570267858144,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.6981307592677698,1 +CN1CN(C)CSC1=S,0.03266,0.057561024688675286,1 +CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,0.06647860336529689,1 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.05319779479963586,1 +O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.055796662316287195,1 +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.019969815313053807,1 +CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.03318937625432382,1 +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.09524732085940302,1 +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.04675133378507838,1 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.003205443333311305,1 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.036101955216077876,1 +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.07257568036547735,1 +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.04755116865693465,1 +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.0019317165946268113,1 +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.03521871469117486,1 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.14122820178110387,1 +CC(Cc1ccccc1)N,0.036981,0.2806768105575737,1 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.07049436282383191,1 +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.04933604886865032,1 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.05022719951399867,1 +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.0034921174957338597,1 +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.6096139704004845,1 +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06957440572418654,1 +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.28041877908229246,1 ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.038675,0.3298135504478184,0.42857142857142855 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.03303137710863833,0.17647058823529413 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.06822307696276089,0.6153846153846154 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.008841999940893335,0.3333333333333333 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.0676288735790744,0.5 -CNC(=S)S,0.040113,0.049344058354500224,0.375 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.030731960148590812,0.21212121212121213 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.045614294017447106,0.1111111111111111 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.07033082057088133,0.3225806451612903 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.06284057766613174,0.5652173913043478 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.013545964528205865,0.6875 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.07206057111913136,0.5161290322580645 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.044449365377992225,0.5882352941176471 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.05022968393451686,0.5555555555555556 -CCSC(=O)N1CCCCCC1,0.044874,0.05700668771178096,0.6363636363636364 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.0820738668910213,0.23076923076923078 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.06045838370872871,0.4166666666666667 -S=C1NCCCN1,0.045617,0.007160988639991845,0.5 +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.04709947199669047,1 +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.05728763095427253,1 +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.015613713394585008,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.11533128322369293,1 +CNC(=S)S,0.040113,0.042124832750827935,1 +CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.013820796487015764,1 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.034659116233835524,1 +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.059414834718533226,1 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.04704002952159344,1 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.0025680263440382533,1 +CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.024668692486746004,1 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.0032046392460565298,1 +Nc1n[nH]cn1,0.0446005,0.04204987250872471,0.2727272727272727 +Nc1ncn[nH]1,0.0446005,0.04204987250872471,0.2727272727272727 +[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.15072530935954748,1 +CCSC(=O)N1CCCCCC1,0.044874,0.12271869422025235,1 +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.04525651083360965,1 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.07264637704327732,1 +S=C1NCCCN1,0.045617,6.3038,0.125 ClCC=CCl,0.045958,0.07420608230927381,0.14285714285714285 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.0823346771862111,0.2608695652173913 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.04556714895015321,0.23076923076923078 -CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.08318077368496385,0.375 -Cc1cccc(c1O)C,0.049114,0.17525114480825496,0.3333333333333333 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.06019036678046695,0.23529411764705882 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.13360846306253824,0.7647058823529411 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.14185851800793922,0.21875 +CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.15639066792417952,1 +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.046883495038157925,1 +CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06344773604156866,1 +Cc1cccc(c1O)C,0.049114,0.2165295749354816,1 +CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.056651772229788,1 +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.27381096381187453,1 +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.12460566123801867,1 C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,0.0539418859421651,0.11764705882352941 -CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.04308306465904542,0.5714285714285714 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.09254613470152986,0.3684210526315789 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.025108819499171757,0.15384615384615385 -O=N(=O)c1ccc(c(c1)N)C,0.052579,0.162943333428542,0.7272727272727273 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.08973508592034664,0.46153846153846156 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.054825675194899164,0.44 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.08345601299323968,0.20588235294117646 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.04340479513324127,0.42857142857142855 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.04403510497602163,0.23076923076923078 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.23769835446615184,0.631578947368421 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.11121276865732484,0.25 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.12551867159377741,0.18518518518518517 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.0531743442920186,0.4642857142857143 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.0489524342896405,0.5666666666666667 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.2260440363426295,0.7586206896551724 -CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.09254613470152986,0.3684210526315789 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.06318696047502728,0.6 -OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.06288654693900977,0.5625 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.23041704405596414,0.2222222222222222 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.08021071770301644,0.2916666666666667 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.16485913653781262,0.13793103448275862 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.05846046928803615,0.5925925925925926 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.04775930776681841,0.7083333333333334 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.0591596158276974,0.631578947368421 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.060034002690941606,0.6363636363636364 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.09085732628244855,0.6 -C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.06135,0.06931057826878215,0.5666666666666667 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.06864074717094754,0.36363636363636365 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.2735305652775598,0.75 -CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.025551832230948843,0.5333333333333333 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.08597971127288638,0.625 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.05870926271066977,0.6296296296296297 +CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.058368478174964565,1 +CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.0451544459503357,1 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.030679574124057456,1 +O=N(=O)c1ccc(c(c1)N)C,0.052579,0.2527905485909013,1 +CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.07875278334485752,1 +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.025056709910227338,1 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.07264167394615283,1 +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.06155286590252892,1 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.02456177304979273,1 +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5776298808561321,1 +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.1272207635530908,1 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.33148221710055276,1 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.032367399052604835,1 +CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.7582894135175174,1 +COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.1797579079237444,1 +CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.027043374950702744,1 +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.0534905056365256,1 +OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.1374858357573797,1 +CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.5013448275944697,1 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.2655583180670471,1 +CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.06956949821859792,1 +CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.11327120894691388,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.01010952465943001,1 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.03636221417956393,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.021044538880212044,1 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.016991083513169893,1 +C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.06135,0.24686576244361327,1 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.12518396447783367,1 +COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.044532992248395256,1 +CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.013562987100874077,1 +[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.050968394283231515,1 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.15065374027185452,1 Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.062693,0.029112999999999997,0.10416666666666667 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.20325370883133148,0.6071428571428571 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.2956895046951184,0.75 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.3023505812463847,0.6 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.04661726162575783,0.4090909090909091 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.04613010828321381,0.5161290322580645 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.07661492984319272,0.4166666666666667 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06935914267791148,0.5454545454545454 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.08922291015617623,1 +O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.11229542199312496,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.12474889604443357,1 +O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.010850071933786998,1 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.04311589274981677,1 +[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.06983499732815486,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.07794450362937026,1 CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,0.013700999999999996,0.11538461538461539 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.0900420557940563,0.5 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.07788134083425131,0.2916666666666667 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.08381825175318894,0.21739130434782608 -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.10843537791794985,0.2857142857142857 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.23509437242834025,0.5 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.1913219005442462,0.2571428571428571 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.04491092664112045,0.3684210526315789 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.0790389165063776,0.5 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.3330752569146829,0.5862068965517241 -Nc1ccc(cc1)Cl,0.072508,0.0884676411473453,0.5 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.14838417041743052,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.07394035131725145,0.4375 -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.12577561156579634,0.23076923076923078 -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.12592550682236234,0.6363636363636364 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.10540785888930986,0.5357142857142857 -CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.04527396487411407,0.7272727272727273 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.06355768917750798,0.47619047619047616 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.32180359659292246,0.5 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.05580217726698374,0.6521739130434783 -NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.1543871945403938,0.5454545454545454 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.24565187340611297,0.15789473684210525 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.046094821429725596,0.44 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.023621295181898327,0.5714285714285714 -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,0.0827975,0.1344047659293007,0.1956521739130435 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.1601686403161973,0.3 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.1119229932381617,0.7058823529411765 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.052131292319331744,0.391304347826087 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.052591491803877295,0.391304347826087 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.027337129233803593,0.46153846153846156 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.08922959642962501,0.22727272727272727 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.08285186030117536,0.24 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.4051072161936885,0.2 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.17734730878080807,0.22580645161290322 -CCCN(C(=O)SCC)CCC,0.0897945,0.029155550203426542,0.6363636363636364 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.08196022384487334,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.07323218049172132,0.375 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.05950899550299399,0.6363636363636364 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.03342255274783099,0.7142857142857143 -CNC(=O)ON=C(SC)C,0.092474,0.03627903942015615,1 -NC(=O)c1c(Cl)cccc1Cl,0.092619,0.07429842135969698,0.3333333333333333 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.0717871006803165,0.25 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.05145909912759,0.1875 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.052393463211196555,0.6521739130434783 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.05445069844272452,0.6428571428571429 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.07877536297792223,0.4166666666666667 -NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.8061120810128093,0.35294117647058826 -OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172,0.4018569596264963,0.12658227848101267 -COP(=O)(NC(=O)C)SC,0.1023645,0.004449665120030373,0.13333333333333333 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.14917692163495164,0.2564102564102564 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.04277728435702736,0.5 -[O-][N+](=O)c1cnc(n1C)C,0.10629,0.22470155328345745,0.5714285714285714 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.054582147123595444,0.696969696969697 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.04562289330936314,0.696969696969697 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.21117889214691854,0.44 -S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.030062807539744975,0.4 -ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.10594759198120728,0.3333333333333333 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.007690615623504543,0.5652173913043478 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.04990201341868817,1 +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.09666883573836946,1 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.11822577560262015,1 +CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.15296827749856443,1 +CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.6592822660136698,1 +COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.38440305457631463,1 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.057476139233731106,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.1428533665730988,1 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.14796068079487337,1 +Nc1ccc(cc1)Cl,0.072508,0.17494468126384538,1 +CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.17258713194270128,1 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.028168866359541144,1 +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.20643434587608972,1 +CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.23138893863325,1 +Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.07840740133487478,1 +CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09542622196726332,1 +N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.025211982621502822,1 +CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.4801984745947794,1 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.10212714039120113,1 +NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.12282753342909995,1 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.1408897841601131,1 +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.023014861241390974,1 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.019509342348745098,1 +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,0.0827975,0.09120820541175852,1 +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.04455499038648241,1 +CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.12254117091989798,1 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.1148759132503888,1 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.05767071605055378,1 +CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.02942797334316427,1 +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.07785085723179364,1 +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.06807351127420704,1 +CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.6780233355694847,1 +COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.15847371102769114,1 +CCCN(C(=O)SCC)CCC,0.0897945,0.016283440985122764,1 +COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.14393963791143458,1 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.333568365804758,1 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.10513801664225397,1 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.039374926974406005,1 +CNC(=O)ON=C(SC)C,0.092474,0.04408248592060167,1 +NC(=O)c1c(Cl)cccc1Cl,0.092619,0.17677494087773862,1 +Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.20540187587900968,1 +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.08040969607549583,1 +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.15525761200750926,1 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.06520821629920553,1 +[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.0498238889526532,1 +NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.07890791550233842,1 +OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172,0.3454024852255698,0.11538461538461539 +COP(=O)(NC(=O)C)SC,0.1023645,0.002336517915881827,1 +COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.5793947443673408,1 +COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.02826127404446732,1 +[O-][N+](=O)c1cnc(n1C)C,0.10629,0.4321727995049707,1 +CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.11158496211838487,1 +CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.20315463110568607,1 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.47251185201133067,1 +S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.027076543319787847,1 +ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.04358738695355643,1 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.005221326635599275,1 CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029,1.3278,0.1 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.07643881763953071,0.3 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.1885308880133146,0.4074074074074074 -Oc1ccc(c(c1)C)C,0.1146,0.08615633235415401,0.4 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.06484082807252133,0.5652173913043478 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.06398863238969651,0.5 -N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.04532864560299753,0.13333333333333333 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.22017978095113835,0.4375 -CNC(=O)O/N=C(\SC)/C,0.11837,0.035015862910899954,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.07631672666651501,0.4230769230769231 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.2934794971656219,0.29411764705882354 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.07682417363343805,1 -CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.08331952823668055,0.2962962962962963 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.21015742953375785,0.21739130434782608 -c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.08607324761109336,0.3684210526315789 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.13530421272337434,0.21428571428571427 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.059728256515513625,0.7083333333333334 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,0.5952826301640077,0.23076923076923078 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.0702991594661824,0.36 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.06438685249914021,0.7894736842105263 +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.09110908501858947,1 +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.07000589236173488,1 +Oc1ccc(c(c1)C)C,0.1146,0.24597693213596078,1 +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.08421759441500878,1 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.08228631990037968,1 +N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.10848236653429426,1 +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.44536613196402264,1 +CNC(=O)O/N=C(\SC)/C,0.11837,0.06924562409892328,1 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.059723353173232956,1 +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.2114468941953269,1 +COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.08493030834500154,1 +CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.20321175404469666,1 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.29639107460573455,1 +c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.16345305860877363,1 +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.252017522892532,1 +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.11548226573327393,1 +[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,1.4984994797645517,1 +Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.44604309558497135,1 +OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.2625802165125763,1 CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.135735,0.15289,1 -O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.09157300819205728,0.25 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.22726911734324265,0.5416666666666666 -CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.20909465292458965,0.5862068965517241 -OCC(CCl)O,0.14067559999999998,12.07955091674248,0.42857142857142855 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.18157753353408063,0.65 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.2070136657495836,0.7142857142857143 +O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.07091123061323612,1 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,1.1141000224735962,1 +CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.15516821975426845,1 +OCC(CCl)O,0.14067559999999998,14.49700149043021,1 +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.3389265622476747,1 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.13660513530329318,1 ClC(=C)Cl,0.14441,0.010111649638502713,0.1 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.14809991002993037,0.5454545454545454 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.1452320437771156,1 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.7427246895401021,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.06769543962175943,0.3684210526315789 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.26001867644739474,0.2962962962962963 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.04012990032662593,0.8333333333333334 -Cc1cccc2c1n1cnnc1s2,0.150605,0.27135034845573547,0.1875 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.5249833796777288,0.2 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.06876000336884419,0.21428571428571427 +CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.052877720107918885,1 +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.10075330074887334,1 +COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.7701876369159575,1 +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.07699993998855402,1 +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.8026729593409413,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.027338877871913532,1 +Cc1cccc2c1n1cnnc1s2,0.150605,0.2583348711393936,1 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.22399250093818054,1 +CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.055340269703244654,1 CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,0.13464656029769198,1 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.06769076560863994,0.7894736842105263 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.062443920456273,0.30434782608695654 -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.28374387599539386,1 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.016079686318961846,0.3125 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.369844853904756,0.35714285714285715 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.16954854024197655,0.75 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.16575007007832213,0.4782608695652174 -CC(OC(=O)Nc1ccccc1)C,0.16182,0.1481282065671347,0.6923076923076923 -c1ccc(cc1)Nc1ccccc1,0.16546,0.2931286711591166,0.3 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.054340743126495776,0.15384615384615385 -Cc1ccc(c2c1cccc2)C,0.17283,0.1586697292020466,0.36363636363636365 -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02419315636625792,0.2857142857142857 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.4788745913426393,0.32142857142857145 -CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.15654919233821024,0.4 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.10331819623482492,1 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,0.5567834271453536,0.75 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.048678471744996864,0.6818181818181818 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.030205846355940653,0.14634146341463414 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.14002289800995213,0.3076923076923077 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.7623171628579475,0.2 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.06196708707591064,0.6521739130434783 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.12606564844337206,0.7272727272727273 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.16259076045977708,0.42857142857142855 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.2625024201149782,0.17857142857142858 +Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.11585082175588145,1 +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.050847810645436115,1 +COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.21740569749799113,1 +COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.007465919889678132,1 +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.36458886480183417,1 +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.5049958406738252,1 +CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.15573428530224812,1 +CC(OC(=O)Nc1ccccc1)C,0.16182,1.2038794826813126,1 +c1ccc(cc1)Nc1ccccc1,0.16546,0.34214154497849186,1 +C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.10495846539939853,1 +Cc1ccc(c2c1cccc2)C,0.17283,0.20065212533915003,1 +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02384153039577781,1 +COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.4191501641238604,1 +CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.1495836088149363,1 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.2545305073618732,1 +CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,1.1336101490021564,1 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.040032582610034013,1 +N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.01959582292450347,1 +COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.1487457875748487,1 +CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.6252990751401865,1 +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.10642915416664439,1 +O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.08595887901173618,1 +ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.15567835942186406,1 +N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.5427855256778984,1 OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,0.1752,0.4 O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,0.50364,0.16666666666666666 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.19771600016537108,0.6071428571428571 -Nc1ccc(c(c1)N)O,0.20138,0.41430044142398537,0.5555555555555556 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.06746130174327782,0.5925925925925926 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.3487542061363125,0.4666666666666667 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.2783361191484123,1 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.011693395865850201,0.5 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.05426436361292505,0.52 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.16763546595523135,0.5263157894736842 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.1485230846962673,0.7 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.5197809567581881,0.5 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.037925979973121346,0.7272727272727273 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.055248307890487,0.14285714285714285 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.1951077725825213,0.65 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.5705154879887342,0.25 -Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.13906075207887333,0.15789473684210525 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.17614403406563273,0.2857142857142857 -CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.08631981578969798,0.5625 -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.12211633114663793,0.48148148148148145 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.2797405760538133,0.14814814814814814 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.0576202443883779,0.5 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.07774022080728234,0.15151515151515152 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.09707150588929125,1 +Nc1ccc(c(c1)N)O,0.20138,1.4562256171566648,1 +Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.045280907807383065,1 +O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.13785207944512576,1 +CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.16674362069652293,1 +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.004310893390577039,1 +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.11584321939060163,1 +ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.48432074444169504,1 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.11444463906789311,1 +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.3679654268791726,1 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06340505986168649,1 +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.26723279490757085,1 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.1735868657144906,1 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.40061581692956755,1 +Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.2208383183584409,1 +CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.19887387104852916,1 +CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.02804416739630823,1 +Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.1494808047305403,1 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.1756867983898355,1 +Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.15325426728351224,1 +CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.10769710055647778,1 CC1OC(C)OC(OC(O1)C)C,0.2497,0.71759,0.25 -[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.03725222217534798,0.5833333333333334 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.07337996494676403,0.21739130434782608 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.07867394174631412,0.2647058823529412 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.17259188816089227,0.48148148148148145 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.08876842330777303,0.15 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.05920060106514291,0.25925925925925924 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.05564923856908428,0.21428571428571427 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.10352977724006948,1 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.27731799202704754,0.3157894736842105 -OC(=O)C(Cl)(Cl)C,0.273385,0.42676906198092396,0.125 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,0.3087824652719382,0.5555555555555556 -OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.05626347964031437,0.6153846153846154 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.35664729683142543,0.2857142857142857 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.013598923800986458,0.21052631578947367 -CNC(=O)Oc1cccc2c1cccc2,0.29818,0.1334324604103749,0.4375 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.34023948973648954,0.5333333333333333 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.03871535201453516,0.375 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.3375669932193829,0.5161290322580645 -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.06593391831031618,0.46875 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,5.298065095893427,0.2 -CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.056877037072944406,0.5714285714285714 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06989435544082705,0.4444444444444444 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.3144559960842979,0.5483870967741935 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2948401415996648,0.25 -OC(=O)CCl,0.31747,0.20393593385270567,0.125 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.11145687673563447,0.42857142857142855 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,9.077526329766778,0.6216216216216216 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.047552068092081526,0.9523809523809523 -N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.16916314960936818,0.21428571428571427 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.11376639852276314,0.4166666666666667 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.25085371049037464,0.6153846153846154 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.09365066185643804,0.25 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.08271655728361697,0.17073170731707318 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.056879300450998295,0.26666666666666666 -NCCNc1cccc2c1cccc2,0.42415,0.2582826759686386,0.38461538461538464 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05554822157439753,0.52 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.0679057481245774,0.2608695652173913 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.26625712843873134,0.45454545454545453 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.05695997293106766,0.4482758620689655 -CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.03285377835240777,0.5 -CSC(=O)c1cccc2c1snn2,0.46082,0.32176292033317155,0.16 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.16213339375660688,0.7 -Cc1cc(N)c(cc1C)C,0.46595,0.07038521771454893,0.3076923076923077 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.06329325064427829,0.9523809523809523 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.07135015848296748,0.3333333333333333 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.1194027066083784,0.2222222222222222 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.23789892786977077,0.7586206896551724 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.03284740773167906,0.2962962962962963 -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.15239061915460012,0.2 -OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.057969842638989,0.6 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.20152912088644687,0.32 -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.25154784925258256,0.25 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.0890237882831129,0.1111111111111111 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.09704791682646514,0.45454545454545453 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.31935448876489736,0.5625 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,0.5431557268244946,0.4444444444444444 -Nc1nc(NC2CC2)nc(n1)N,0.514491,0.049609282280962855,0.25 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.28615321598312393,0.22727272727272727 -COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.11023697762293348,0.3333333333333333 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.0542300888020834,0.27586206896551724 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.1408555901822733,0.5238095238095238 -O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.52958,0.01670307873586382,0.21621621621621623 -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.11705217608251371,0.23076923076923078 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.06679286581244745,0.42105263157894735 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.07162039065791759,0.42857142857142855 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.12093242075790894,0.16666666666666666 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,0.625976039798872,0.35714285714285715 -Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.21776152112870786,0.38461538461538464 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.08574643391101126,0.8125 -NC1CCCCC1,0.5974349999999999,0.051255172201562484,0.2222222222222222 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.4794281459784468,0.47058823529411764 -COc1cc(Cl)c(cc1Cl)OC,0.60371,0.09619759054097625,0.3333333333333333 -COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.14485267990014647,0.5238095238095238 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.5962501940929313,0.14285714285714285 +[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.06925561625351073,0.5555555555555556 +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.07647837984785612,1 +CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.09782662843119466,1 +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.18293674689934017,1 +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07969043541391148,1 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.04005266390325064,1 +Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.055779827077111925,1 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.1182193925380227,1 +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.4023979292131557,1 +OC(=O)C(Cl)(Cl)C,0.273385,0.40748941215818874,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,0.6953814394904266,1 +OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.09927408401065535,1 +CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.11494204535315701,1 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.0224309463357269,1 +CNC(=O)Oc1cccc2c1cccc2,0.29818,0.10386523138524342,1 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.5879373772903014,1 +CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.03237758502851625,1 +CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.5387245381366738,1 +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.05760403378897727,1 +NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,2.574489036438502,1 +CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.04696290381687956,1 +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06174119226311679,1 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.31432215806248914,1 +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.11944999999999997,0.14814814814814814 +OC(=O)CCl,0.31747,0.16711518719423485,1 +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.07976078042600031,1 +CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,7.451766115785945,1 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.34874764544447434,1 +N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.3556361221730666,1 +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.1265467049128216,1 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.47314070100080247,1 +O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.04119061527401321,1 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.09031046696084999,1 +N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.1289156533936465,1 +NCCNc1cccc2c1cccc2,0.42415,0.5041505717401247,1 +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05494724264264156,1 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.06255777987627306,1 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.8015791740632473,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.07689645205805669,1 +CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.021799212026929166,1 +CSC(=O)c1cccc2c1snn2,0.46082,0.2921698747527669,1 +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.16882237548986226,1 +Cc1cc(N)c(cc1C)C,0.46595,0.10584602574432846,1 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.3098807099240806,1 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.03270697752233635,1 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.02422606420968877,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.08370885626026489,1 +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.06088089285660283,1 +CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.2195420020229526,1 +OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.02233156647755098,1 +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.5850132465767467,1 +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.1579369235868818,1 +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.08176658385983912,1 +N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.051215931949500394,1 +CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.17773381602953137,1 +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,3.346952927678189,1 +Nc1nc(NC2CC2)nc(n1)N,0.514491,0.1592850202388702,1 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.3903993311226464,1 +COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.8384453203050886,1 +CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.044433715744366484,1 +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.2017279252684121,1 +O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.52958,0.12358461251658102,1 +[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.13017,0.23076923076923078 +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.01802620124970752,1 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.42237555685565,1 +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.3219772779610656,1 +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,1.3886327455523073,1 +Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.2804083362878233,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.06494950861999851,1 +NC1CCCCC1,0.5974349999999999,0.21433100178807302,1 +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.5429608670889106,1 +COc1cc(Cl)c(cc1Cl)OC,0.60371,0.07919613263587906,1 +COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.07724717041159121,1 +OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.5699732483940234,1 O=Cc1ccco1,0.62445,0.12487,0.1111111111111111 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.1466246479227971,0.391304347826087 -CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.061775697100990054,0.75 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.08828012813400536,0.44 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.056513666160259345,0.3333333333333333 -COC(=O)c1ccc(cc1)C(=O)OC,0.64372,0.7362718228224688,0.6666666666666666 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.05693911785550717,0.25 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.4969833648445427,0.34285714285714286 -CCCOC(=O)NCCCN(C)C.Cl,0.66747,0.6162099299995031,0.9230769230769231 -CCCCOCC(OCC(O)C)C,0.67269,0.6546598196678094,0.23809523809523808 -CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.07721609605484941,0.4 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.3350576626420451,0.68 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.06406782585715524,0.34615384615384615 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.38890421993766827,0.24324324324324326 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.05404860071927852,0.8125 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.7416622030887469,0.4444444444444444 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.2779642199308745,0.68 -Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.11950727758454127,0.5 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3008024931254467,0.2 -ClCC[N+](C)(C)C.[Cl-],0.79079,1.458544359028155,0.8333333333333334 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.20843560140339723,1 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.1803632634290764,0.5333333333333333 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.5309222336512506,0.5714285714285714 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,1.0112195344305555,0.5416666666666666 -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.4641711652487692,0.1875 -CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.10812624474402095,0.2631578947368421 -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.09870082093316089,0.7647058823529411 -OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.14579424313477177,0.5714285714285714 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.10544474973641665,0.30303030303030304 -COP(=O)OC,0.90869,0.008137668269944857,0.1111111111111111 -OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.25976196350665154,0.21052631578947367 -O=N(=O)c1cccc2c1cccc2,0.95283,0.20527859207408944,0.38461538461538464 -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.26900331591369486,0.20833333333333334 -ClCCP(=O)(O)O,0.9723550000000001,3.5513890262080436,0.16666666666666666 -Oc1cccc2c1nccc2,0.98513,0.31343727273419075,0.2727272727272727 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,1.038893530275776,0.35294117647058826 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.2610710991106925,1 +CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.028774413345298757,1 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.1577332179726726,1 +OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.07620497526521675,1 +COC(=O)c1ccc(cc1)C(=O)OC,0.64372,1.2884624080505191,1 +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.036861029336468266,1 +CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.1635769833258675,1 +CCCOC(=O)NCCCN(C)C.Cl,0.66747,2.8880425961450746,1 +CCCCOCC(OCC(O)C)C,0.67269,0.6023016576472656,1 +CC1OC(C)OC(C1)OC(=O)C,0.71759,0.2085996500301516,1 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.06879792582835728,1 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.5903600808147756,1 +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.10800361461285946,1 +CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.5850627837580527,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.03936403682289997,1 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.2997583332849286,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.6395811977437235,1 +Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.2935631716850155,1 +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3130022353956828,1 +ClCC[N+](C)(C)C.[Cl-],0.79079,4.885143286777227,1 +COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.1481599999999995,1 +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.24953968467889315,1 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.5013335136864707,1 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.5362888665627948,1 +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.3801164314656728,1 +CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.1552558608623956,1 +COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.03943710192365588,1 +OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.11232884148620186,1 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.219732563840245,1 +COP(=O)OC,0.90869,0.06922203786330303,1 +OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.1974258100920134,1 +O=N(=O)c1cccc2c1cccc2,0.95283,0.39440545036679536,1 +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.26616781257634764,1 +ClCCP(=O)(O)O,0.9723550000000001,2.4009973601180943,1 +Oc1cccc2c1nccc2,0.98513,0.944144644167336,1 +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,2.1845204370536457,1 Oc1noc(c1)C,0.99911,4.460800000000001,0.1 -CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.01,0.2315594745715807,0.15 -ClCC[N+](C)(C)C,1.0602,0.9759789884429119,1 -Clc1ccccc1,1.0661,0.06916954602464782,0.75 -O=C1CCCCCN1,1.1047,0.1806411744721815,0.18181818181818182 -Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.11412559399429446,0.75 -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.17840217142984752,0.6153846153846154 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.030990971406782784,0.15384615384615385 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.047863493535781454,0.5833333333333334 -Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.07172492627837253,0.4444444444444444 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,0.31311646613019567,0.4666666666666667 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,0.2517068862369406,1 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.5684955664271456,0.47058823529411764 -OC(=O)Cc1cccc2c1cccc2,1.2057,0.20477330908404087,0.36363636363636365 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,1.6783128233667737,0.35714285714285715 -CC1=CC(=O)CC(C1)(C)C,1.2952,0.0971500083942691,0.12 -C[N]1(C)CCCCC1,1.3134,1.0897031329130318,0.8333333333333334 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,0.5240194846853998,0.21052631578947367 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.3205578024846803,0.32142857142857145 -Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.20197867868433378,0.36363636363636365 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.19811021868362502,0.24324324324324326 -OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097,2.906051816283554,0.3333333333333333 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.1289811308212374,0.23333333333333334 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,0.3102997610189043,0.7142857142857143 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.14979401451927227,0.3333333333333333 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.05827241061306684,0.4444444444444444 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.5160484121996156,0.15789473684210525 -c1ccc(cc1)c1ccccc1,1.6212,0.21761547942587486,0.42857142857142855 -NCC(c1ccc(cc1)O)O,1.6321,0.5409781645517784,0.3333333333333333 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.06683134478950167,0.1875 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.07509561338836378,0.5263157894736842 -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,1.361126981442669,0.35294117647058826 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.2196665105159938,1 -COc1ccc(c(c1)OC)N,1.8018,0.29073178713586934,0.6 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.5737637626163807,0.35294117647058826 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.4792308382693553,0.5416666666666666 -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.11355586792202625,0.3157894736842105 -Clc1ccc(cc1)Cl,2.0408,0.06262005745743425,0.75 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,0.49912533520776603,0.7142857142857143 -c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.3373243119803624,0.38461538461538464 -ClCC[N](C)(C)C,2.2428,0.6866671841996493,1 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.17293317459230012,0.2571428571428571 -CC=Cc1ccc(cc1)OC,2.3212,0.6531511936407887,0.3333333333333333 -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.06622030860496195,0.6923076923076923 -COC(=O)c1ccccc1O,2.3661,0.4837368459445745,0.5833333333333334 -CCOC(=O)C=C,2.4771,0.10701179866683869,0.15384615384615385 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.07307059300363213,0.34285714285714286 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.23249743731562098,0.4375 -C=Cc1ccccc1,2.7365,0.38354307944226435,0.2222222222222222 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.2303255687521851,0.5161290322580645 +CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.01,0.18076645608408032,1 +ClCC[N+](C)(C)C,1.0602,2.278336097399379,1 +Clc1ccccc1,1.0661,0.07309524260747297,1 +O=C1CCCCCN1,1.1047,0.32229991005045816,1 +Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.10185001505164672,1 +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7054494590371179,1 +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.016064956420567343,1 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.03945721630080327,1 +Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.04838453786228862,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,0.558920251480791,1 +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,1.0311764773695973,1 +CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.9517713195122869,1 +OC(=O)Cc1cccc2c1cccc2,1.2057,0.2898151330802695,1 +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,0.947536350287709,1 +CC1=CC(=O)CC(C1)(C)C,1.2952,0.1131559776714462,1 +C[N]1(C)CCCCC1,1.3134,1.2054882989184272,1 +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,1.1070929244515704,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.27596947611718897,1 +Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.3302011007099653,1 +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.18269239456732794,1 +OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097,4.66309574187792,1 +O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.5475053703148323,1 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,1.19078952928514,1 +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.2632953576124685,0.3125 +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.06103298628515611,1 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.3364574595300736,1 +c1ccc(cc1)c1ccccc1,1.6212,0.17615942353720057,1 +NCC(c1ccc(cc1)O)O,1.6321,0.5923856917698849,1 +CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.1372023757478525,1 +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.36928732827264665,1 +O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,1.1164855772875812,1 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.8720996824403675,1 +COc1ccc(c(c1)OC)N,1.8018,1.7238078171346856,1 +CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.7779135467595814,1 +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.39774521824125936,1 +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.08697616184469983,1 +Clc1ccc(cc1)Cl,2.0408,0.06374335438397329,1 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,3.47150991350572,1 +c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.3675910983305166,1 +ClCC[N](C)(C)C,2.2428,0.7656044000783344,1 +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.08509085671419739,1 +CC=Cc1ccc(cc1)OC,2.3212,0.9451726792585206,1 +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.22033235150017733,1 +COC(=O)c1ccccc1O,2.3661,1.4771718460546608,1 +CCOC(=O)C=C,2.4771,0.183806556992341,1 +COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.13815791804834107,1 +COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.5971845115967703,1 +C=Cc1ccccc1,2.7365,0.37577606726866863,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.3466419024720839,1 CC(=C)C(=O)O,2.8807,9.313199999999998,0.14285714285714285 -Oc1ccccc1c1ccccc1,3.1197,0.13893468516923915,0.42857142857142855 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,0.13072607600010952,0.5882352941176471 -C[N+]1(C)CCCCC1.[Cl-],3.1805,0.38696473910530865,0.8333333333333334 -CCc1ccccc1,3.29205,0.13607061695420924,0.3333333333333333 -CC(c1ccccc1)C,3.2988999999999997,0.12106670069139432,0.25 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,0.08925713618320086,0.5882352941176471 -CCCOC(=O)NCCCN(C)C,3.6119,0.6013063364864559,0.9230769230769231 -CCOP(=O)O,3.6347,0.004190305578173363,0.18181818181818182 -Oc1ccccc1,3.6552,0.3336539164587935,0.42857142857142855 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.0032963684888995624,0.18181818181818182 -CC1CCC(C(C1)O)C(C)C,3.7948,2.283609265097953,0.21052631578947367 -COc1ccc(cc1)N,3.8489,0.215109734550188,0.6 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,0.29678862905415737,0.4444444444444444 -CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,0.9547911462769685,0.5714285714285714 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,0.7350508838964922,0.17391304347826086 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.25561665687068785,0.22857142857142856 +CN(NC(=O)CCC(=O)O)C,3.0343,0.49949,0.13043478260869565 +Oc1ccccc1c1ccccc1,3.1197,0.6935630327006294,1 +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,1.5398255822598488,1 +C[N+]1(C)CCCCC1.[Cl-],3.1805,0.42824624111805554,1 +CCc1ccccc1,3.29205,0.12214402534200347,1 +CC(c1ccccc1)C,3.2988999999999997,0.16350124244576295,1 +Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,1.3837642554197285,1 +CCCOC(=O)NCCCN(C)C,3.6119,0.7995598959039829,1 +CCOP(=O)O,3.6347,0.017372030330823008,1 +Oc1ccccc1,3.6552,0.7307613484688117,1 +[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.0044552770310519515,1 +CC1CCC(C(C1)O)C(C)C,3.7948,8.900107006796395,1 +COc1ccc(cc1)N,3.8489,0.730848069456594,1 +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,1.2122077026918385,1 +CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.331860755078258,1 +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,1.5880951010398416,1 +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.2224070954460962,1 Oc1ccc(nn1)O,4.4608,0.99911,0.1 -S=c1sc2c([nH]1)cccc2,4.4843,0.09705950898822698,0.15 -Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,0.5363483915717571,0.5714285714285714 +S=c1sc2c([nH]1)cccc2,4.4843,0.07222458435399681,1 +Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,0.5924316874068799,1 CNC(=N[N](=O)[O])NCC1COCC1,4.9008,0.13017,0.12 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.26441922329982803,0.5555555555555556 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.2484449827798134,1 OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406027,0.16666666666666666 -CCOc1ccc(cc1N)NC(=O)C,6.101,0.19812318840980708,0.3 -Nc1ccc(cc1)O,6.2863,0.5671825160739453,0.5555555555555556 -NC(=S)NNC(=S)N,6.3038,0.009908386451661146,0.14285714285714285 -NC(=O)c1cnccn1,6.4088,0.07129529963676497,0.10526315789473684 -OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,0.35101047887427045,0.5833333333333334 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.1547408403789841,0.16666666666666666 -ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.21162029854797587,0.3 -O=C1OC(=O)c2c1cccc2,8.0005,0.44857150383371225,0.4 -CCCOC(=O)c1ccc(cc1)O,8.3241,0.8190167516728168,0.5714285714285714 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.26571277447074904,0.6153846153846154 -O=C1CCCCC1,9.2722,0.6964108675677542,0.18181818181818182 +CCOc1ccc(cc1N)NC(=O)C,6.101,0.5180080318003157,1 +Nc1ccc(cc1)O,6.2863,0.9867697053880642,1 +NC(=S)NNC(=S)N,6.3038,0.009103354136383681,1 +NC(=O)c1cnccn1,6.4088,0.08617861868365057,1 +OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,1.2330759884995215,1 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.7698070145861168,1 +ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.49841116488313375,1 +O=C1OC(=O)c2c1cccc2,8.0005,0.9151765995105839,1 +CCCOC(=O)c1ccc(cc1)O,8.3241,2.95845847977303,1 +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.7185658779034559,1 +O=C1CCCCC1,9.2722,0.2378628917431664,1 OC(=O)C=CC(=O)O,9.3132,2.880700000000001,0.14285714285714285 -COC(=O)c1ccc(cc1)O,9.8589,0.5445964595249081,0.6666666666666666 -COC(=O)c1ccccc1C(=O)OC,10.3,0.4137775820588338,0.625 +COC(=O)c1ccc(cc1)O,9.8589,1.1386534488588607,1 +COC(=O)c1ccccc1C(=O)OC,10.3,0.916674173950007,1 OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.508,0.33751,0.6216216216216216 -OCC(C1OC(=O)C(=C1O)O)O,13.07315,0.8547324122721407,0.23076923076923078 -OCCO,14.822,1.0671047873220199,0.2 -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,0.4341973519193462,1 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.014887180676877398,0.15384615384615385 -O=C1NS(=O)(=O)c2c1cccc2,19.663,0.2316225122795419,0.23076923076923078 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,0.3964148587369233,1 -CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.31768146687053195,0.6153846153846154 -OC(=O)c1ccccc1N,20.06,0.4100698203820209,0.5833333333333334 -OCC(CO)O,74.739,1.6124273227552521,0.42857142857142855 +OCC(C1OC(=O)C(=C1O)O)O,13.07315,9.165234699656954,1 +OCCO,14.822,12.136574449142156,1 +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,1.3648967676120518,1 +[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.13111496023516397,1 +O=C1NS(=O)(=O)c2c1cccc2,19.663,0.2160942139151245,1 +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,1.3648967676120518,1 +CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.9367228432191498,1 +OC(=O)c1ccccc1N,20.06,1.0639519022761117,1 +OCC(CO)O,74.739,1.1970876762413112,1 diff --git a/data/combined-cv.id b/data/combined-cv.id index 9d5207e..19697a4 100644 --- a/data/combined-cv.id +++ b/data/combined-cv.id @@ -1 +1 @@ -56d483392b72ed7887000001 +56d593572b72ed384a000001 diff --git a/data/combined-test-predictions.csv b/data/combined-test-predictions.csv index 27666a9..326c916 100644 --- a/data/combined-test-predictions.csv +++ b/data/combined-test-predictions.csv @@ -1,151 +1,151 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.015762350891222954,1,combined-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.01865311387590129,1,combined-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.002373352833945197,1,combined-prediction -CCSCSP(=S)(OCC)OCC,0.00061449,0.0008644707029265747,1,combined-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.009749816118717997,1,combined-prediction -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.006103340712979779,1,combined-prediction -COP(=O)(SC)N,0.0020549,0.3464870355869287,1,combined-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.004129614821416341,1,combined-prediction -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.01857156621251969,1,combined-prediction -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.031009256576671446,1,combined-prediction -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.009402776191100103,1,combined-prediction -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.0011428069287224092,1,combined-prediction -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.007157941703199688,1,combined-prediction -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.09640139064611304,1,combined-prediction -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.015857748213750238,1,combined-prediction -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.057139379343644645,1,combined-prediction -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.04354935663433701,1,combined-prediction -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.013465577141591243,1,combined-prediction -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.0391970094961836,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.13140623695507206,1,combined-prediction -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.015434756988461895,1,combined-prediction -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.052569774566266,1,combined-prediction -COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.01977816403459902,1,combined-prediction -CCCSP(=O)(SCCC)OCC,0.010069,0.004021939604880425,1,combined-prediction -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0003352201088319376,1,combined-prediction -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.1437412942013925,1,combined-prediction -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.1468896662406669,1,combined-prediction -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.029970384078180506,1,combined-prediction -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.023290039859847237,1,combined-prediction -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.010610626582861228,1,combined-prediction -N#Cc1c(Cl)cccc1Cl,0.0165685,0.05195295050605325,1,combined-prediction -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.007580517777055951,1,combined-prediction -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.0405369969743105,1,combined-prediction -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.021552868257665423,1,combined-prediction -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.04486014172206608,1,combined-prediction -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.11039533401959316,1,combined-prediction -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.04208439989396213,1,combined-prediction -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.10184241192092622,1,combined-prediction -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.07549049844748126,1,combined-prediction -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.010621445933840493,1,combined-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.07095019903002926,1,combined-prediction -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.11660342350291407,1,combined-prediction -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.04930744903742682,1,combined-prediction -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.3303162902044104,1,combined-prediction -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.22150776844952555,1,combined-prediction -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.057071467518120804,1,combined-prediction -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.12520773687665182,1,combined-prediction -CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.0411876126765006,1,combined-prediction -CN1CN(C)CSC1=S,0.03266,0.05573360891613872,1,combined-prediction -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.24260192407415462,1,combined-prediction -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.11744820700776244,1,combined-prediction -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.013077751595683798,1,combined-prediction -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.06280543413952969,1,combined-prediction -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.07538715747217808,1,combined-prediction -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.024837825071449073,1,combined-prediction -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.04267853086407376,1,combined-prediction -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.006153936146948404,1,combined-prediction -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.12306247222509399,1,combined-prediction -CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.04409910789058233,1,combined-prediction -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.01890152025125951,1,combined-prediction -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.0451003678131244,1,combined-prediction -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.45113861171131114,1,combined-prediction -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.1901267608528008,1,combined-prediction -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.049393732839805575,1,combined-prediction -OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.08268164171486121,1,combined-prediction -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.5777722513133271,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.03074559021088185,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.14522772605352022,1,combined-prediction -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.036366705993100795,1,combined-prediction -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.11216455811730652,1,combined-prediction -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.19284492277845117,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.21594815525191013,1,combined-prediction -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.04206322308134105,1,combined-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.04985535727223809,1,combined-prediction +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.012223549654189954,1,combined-prediction +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.012363739179264848,1,combined-prediction +CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.003234463493265512,1,combined-prediction +CCSCSP(=S)(OCC)OCC,0.00061449,0.0007865744283201257,1,combined-prediction +CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.005039445065903741,1,combined-prediction +CNC(=O)CSP(=S)(OC)OC,0.0010905,0.00950743899812471,1,combined-prediction +COP(=O)(SC)N,0.0020549,0.32686975597991175,1,combined-prediction +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.00515916415689228,1,combined-prediction +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.03604767643689561,1,combined-prediction +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.021711294422324952,1,combined-prediction +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.009823341977484811,1,combined-prediction +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.002790446349330914,1,combined-prediction +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0046994079738164616,1,combined-prediction +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.06748715670088713,1,combined-prediction +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.009085825113386419,1,combined-prediction +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.06242817556011404,1,combined-prediction +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.03766454733832817,1,combined-prediction +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.02648213936639114,1,combined-prediction +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.0256192873852848,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.04433313532487736,1,combined-prediction +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.016199432386363694,1,combined-prediction +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.006522109887884214,1,combined-prediction +COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03379255796926954,1,combined-prediction +CCCSP(=O)(SCCC)OCC,0.010069,0.013404183743512306,1,combined-prediction +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0002292959719534936,1,combined-prediction +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.06185932200974554,1,combined-prediction +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.03840409396889159,1,combined-prediction +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.0045096410773658386,1,combined-prediction +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.01191187101473148,1,combined-prediction +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.01567055641265714,1,combined-prediction +N#Cc1c(Cl)cccc1Cl,0.0165685,0.09205382040597357,1,combined-prediction +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.002156167700318906,1,combined-prediction +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.026572319241467978,1,combined-prediction +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.022723781300182423,1,combined-prediction +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.026488774907181132,1,combined-prediction +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.11278481360348322,1,combined-prediction +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.03832158653625922,1,combined-prediction +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.02446526703205196,1,combined-prediction +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.09370340804227252,1,combined-prediction +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.013517640874997548,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.13059896553323086,1,combined-prediction +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.10976420937355227,1,combined-prediction +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.055642540351215304,1,combined-prediction +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.19771192535499266,1,combined-prediction +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.14931435109679134,1,combined-prediction +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.04294738649097546,1,combined-prediction +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.16077273661454186,1,combined-prediction +CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.04588226113305051,1,combined-prediction +CN1CN(C)CSC1=S,0.03266,0.057561024688675286,1,combined-prediction +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.04443788235729328,1,combined-prediction +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.1393370406646657,1,combined-prediction +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.003431963174626776,1,combined-prediction +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.05876685361804707,1,combined-prediction +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.0695739469692122,1,combined-prediction +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.05959349856848933,1,combined-prediction +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.03290179250585915,1,combined-prediction +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.0026857015728372815,1,combined-prediction +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.04648962078753177,1,combined-prediction +CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06887194446611773,1,combined-prediction +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.030679574124057456,1,combined-prediction +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.01220166683832079,1,combined-prediction +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5492287026006372,1,combined-prediction +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.38446688839029125,1,combined-prediction +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.02979380878867247,1,combined-prediction +OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.12358841791299814,1,combined-prediction +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.21490884902162277,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.008917492959978625,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.02799624502205084,1,combined-prediction +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.020876712373277328,1,combined-prediction +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.13676230027805866,1,combined-prediction +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.1593365592289975,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.08917429877460775,1,combined-prediction +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.042879232776977826,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.07460254987161218,1,combined-prediction CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,0.013700999999999996,0.11538461538461539,combined-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.06900838551974045,1,combined-prediction -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.25653912206269724,1,combined-prediction -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.105996051713027,1,combined-prediction -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.10072200940260005,1,combined-prediction -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.06379848701432216,1,combined-prediction -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.19027136476817488,1,combined-prediction -CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.07829149587731367,1,combined-prediction -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.0995265397402519,1,combined-prediction -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.033399621279771294,1,combined-prediction -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.07322767192140647,1,combined-prediction -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.07780266203152136,1,combined-prediction -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.11560447594730323,1,combined-prediction -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.05255232012843464,1,combined-prediction -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.05773505001558291,1,combined-prediction -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.24909587194012908,1,combined-prediction -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.04362404950148529,1,combined-prediction -COP(=O)(NC(=O)C)SC,0.1023645,0.006312612160369419,1,combined-prediction -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.09510555717971714,1,combined-prediction -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.27282497023970714,1,combined-prediction -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.05664889445424005,1,combined-prediction -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.57178623810728,1,combined-prediction -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.10963985581862323,1,combined-prediction -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.5844842136635754,1,combined-prediction -c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.09823583127466598,1,combined-prediction -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.4143212142231602,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.04120609227016963,1,combined-prediction -Cc1cccc2c1n1cnnc1s2,0.150605,0.5982936004546922,1,combined-prediction -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.6389500688155049,1,combined-prediction -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.05263311259069648,1,combined-prediction -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.592309491185477,1,combined-prediction -c1ccc(cc1)Nc1ccccc1,0.16546,1.2585617735198813,1,combined-prediction -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.023117900608711234,1,combined-prediction -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.052184029425506616,1,combined-prediction -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.0958577784325117,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.15972695823964442,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.1799664484059225,1,combined-prediction -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.13402317537072211,1,combined-prediction -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.0479375845886672,1,combined-prediction -CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.13782682371953808,1,combined-prediction -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.3793256784465813,1,combined-prediction -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.1046613972040022,1,combined-prediction -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07294890140652575,1,combined-prediction -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.04855426594631642,1,combined-prediction -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.5227903933094343,1,combined-prediction -OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.055841669146379364,1,combined-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.008935037888326674,1,combined-prediction -CNC(=O)Oc1cccc2c1cccc2,0.29818,0.23252605492695544,1,combined-prediction -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.048029806256215356,1,combined-prediction -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.24065340846204714,1,combined-prediction -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2801679338759769,1,combined-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.06702056652697114,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.08258273281582391,1,combined-prediction -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.1860379886718844,1,combined-prediction -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.20468127253464638,1,combined-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.06338023972619286,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.15725416050802749,1,combined-prediction -Nc1nc(NC2CC2)nc(n1)N,0.514491,0.03989226709663889,1,combined-prediction -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.36705048772787496,1,combined-prediction -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.09650725580958612,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.05063196441044935,1,combined-prediction +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.11539248656999716,1,combined-prediction +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.11208703427638497,1,combined-prediction +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.058440427687189135,1,combined-prediction +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.03806261592334438,1,combined-prediction +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.20973249001111333,1,combined-prediction +CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09542622196726332,1,combined-prediction +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.1516243942725363,1,combined-prediction +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.018221311036309484,1,combined-prediction +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.09646473813841924,1,combined-prediction +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06024507371941071,1,combined-prediction +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.07219303112178485,1,combined-prediction +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.28670416643325786,1,combined-prediction +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.09042035954229727,1,combined-prediction +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.1332061462012948,1,combined-prediction +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.032049112648988555,1,combined-prediction +COP(=O)(NC(=O)C)SC,0.1023645,0.020044612459808032,1,combined-prediction +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.11530582189962267,1,combined-prediction +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.06082857653650607,1,combined-prediction +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.059464868761800495,1,combined-prediction +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.2343134557391411,1,combined-prediction +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.1019674562628807,1,combined-prediction +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.9924390725585213,1,combined-prediction +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.11397814782194533,1,combined-prediction +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.724485848042646,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.029306511257410083,1,combined-prediction +Cc1cccc2c1n1cnnc1s2,0.150605,0.3273764631299369,1,combined-prediction +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.1990986315906923,1,combined-prediction +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.049911304976084696,1,combined-prediction +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.5049958406738252,1,combined-prediction +c1ccc(cc1)Nc1ccccc1,0.16546,0.376281025030794,1,combined-prediction +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02384153039577781,1,combined-prediction +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04142332630393303,1,combined-prediction +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.10462262901548752,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.0812430402043688,1,combined-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.23587481170699223,1,combined-prediction +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.13964694567855077,1,combined-prediction +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06340505986168649,1,combined-prediction +CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.014174463921646627,1,combined-prediction +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.13659751142830953,1,combined-prediction +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.06471680728508057,1,combined-prediction +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07250548946753735,1,combined-prediction +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.036135896771232294,1,combined-prediction +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.8705324664135307,1,combined-prediction +OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.09638291063682661,1,combined-prediction +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.027748303472073976,1,combined-prediction +CNC(=O)Oc1cccc2c1cccc2,0.29818,0.2121515649550718,1,combined-prediction +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06823627555192432,1,combined-prediction +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.19321858483679857,1,combined-prediction +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2868010916268421,1,combined-prediction +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.07976078042600027,1,combined-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05916637749066978,1,combined-prediction +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.0683405586517136,1,combined-prediction +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.7584096769789066,1,combined-prediction +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.05334808800865584,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.08627382168635772,1,combined-prediction +Nc1nc(NC2CC2)nc(n1)N,0.514491,0.1646588145839564,1,combined-prediction +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.3372417142709603,1,combined-prediction +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.19631971323678116,1,combined-prediction O=Cc1ccco1,0.62445,0.12487,0.1111111111111111,combined-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.07849715703838446,1,combined-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,2.31508328642089,1,combined-prediction -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.5017832793530008,1,combined-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.7302546414419149,1,combined-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.7859650122662322,1,combined-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.07299963113513676,1,combined-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.14629372991334266,1,combined-prediction -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.2951163652473346,1,combined-prediction -ClCCP(=O)(O)O,0.9723550000000001,3.199405933301164,1,combined-prediction -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.2381461389382947,1,combined-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.9957236632511532,1,combined-prediction -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.18412868248798864,1,combined-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.10764097347364567,1,combined-prediction -Oc1ccccc1c1ccccc1,3.1197,0.5851984931510728,1,combined-prediction +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.10147624629271434,1,combined-prediction +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.2955184678677059,1,combined-prediction +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3130022353956828,1,combined-prediction +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.5484096804871008,1,combined-prediction +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.5362888665627948,1,combined-prediction +COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.03767007785899512,1,combined-prediction +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.16829179729827692,1,combined-prediction +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.3904998254580453,1,combined-prediction +ClCCP(=O)(O)O,0.9723550000000001,2.4009973601180943,1,combined-prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7796764143585404,1,combined-prediction +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4879331636731657,1,combined-prediction +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.07884649342822374,1,combined-prediction +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.23602292201205227,1,combined-prediction +Oc1ccccc1c1ccccc1,3.1197,0.8192745419841765,1,combined-prediction OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406027,0.16666666666666666,combined-prediction diff --git a/data/combined-test-predictions.id b/data/combined-test-predictions.id index 47f21be..ab6c881 100644 --- a/data/combined-test-predictions.id +++ b/data/combined-test-predictions.id @@ -1 +1 @@ -56d58a282b72ed2e4e000004 +56d593502b72ed3787000004 diff --git a/figure/crossvalidation.pdf b/figure/crossvalidation.pdf Binary files differindex 7ca7827..b8f512b 100644 --- a/figure/crossvalidation.pdf +++ b/figure/crossvalidation.pdf diff --git a/figure/dataset-variability.pdf b/figure/dataset-variability.pdf Binary files differindex 942e345..26a2483 100644 --- a/figure/dataset-variability.pdf +++ b/figure/dataset-variability.pdf diff --git a/figure/test-correlation.pdf b/figure/test-correlation.pdf Binary files differindex 7592acb..8332ae9 100644 --- a/figure/test-correlation.pdf +++ b/figure/test-correlation.pdf diff --git a/figure/test-prediction.pdf b/figure/test-prediction.pdf Binary files differindex a19b0d3..9fb9245 100644 --- a/figure/test-prediction.pdf +++ b/figure/test-prediction.pdf @@ -183,6 +183,8 @@ If PLS modelling or prediction fails, the program resorts to using the weighted mean of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound. +default settings for tuning + ### Applicability domain Christoph: TODO @@ -314,7 +316,7 @@ These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind th Training data | $r^2$ | RMSE --------------|---------------------------|------------------------- Experimental | 0.49 | 1.41 -Combined | 0.38 | 1.51 +Combined | 0.41 | 1.47 : Comparison of model predictions with experimental variability. {#tbl:common-pred} @@ -328,7 +330,7 @@ All correlations are statistically highly significant with a p-value < 2.2e-16. Training dataset | $r^2$ | RMSE -----------------|-------|------ -Combined | 0.33 | 1.9 +Combined | 0.39 | 1.84 : 10-fold crossvalidation results {#tbl:cv} |