diff options
| author | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
| commit | 08e5768e9a446db8ab95152d2e9403a0e635ec63 (patch) | |
| tree | 6f4486c6bfd84b69febcb9d3a4d9de8fee1b1a26 /models/mutagenicity-mp2d/crossvalidation/1/test/predictions | |
| parent | a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff) | |
cdk predictions fixed
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/1/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/1/test/predictions | 1642 |
1 files changed, 821 insertions, 821 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/1/test/predictions b/models/mutagenicity-mp2d/crossvalidation/1/test/predictions index d710222..4915876 100644 --- a/models/mutagenicity-mp2d/crossvalidation/1/test/predictions +++ b/models/mutagenicity-mp2d/crossvalidation/1/test/predictions @@ -1,831 +1,831 @@ -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,,0,0.16770271584040078,0.13998959185190693,0.3076923076923077,6 -[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],,1,0.02413580307986643,0.40443562549156203,0.42857142857142855,141 -CC(OC(Cl)(C)C)(Cl)C,,,,,0.0,0 -CC(=C)C1CCC2(C(C1)O2)C,,0,0.5,0.0,0.5,5 -O=C/C=C/c1ccco1,,0,0.31461733738680203,0.1469211241516595,0.46153846153846156,9 -CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.2915951972555746,0.7084048027444254,1.0,7 -Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],,0,0.5972566203086302,0.4027433796913698,1.0,4 -C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,,1,0.0,1.0,1.0,2 -N#Cc1ccc(cc1)[N+](=O)[O-],,1,0.12274303820956026,0.6954387799722581,0.8181818181818182,6 -CCNc1ccccc1,,1,0.2623698474572726,0.33763015254272744,0.6,47 -OCCN(c1ccc2c(c1)cccc2)CCO,,1,0.09778693443570124,0.31887973223096544,0.4166666666666667,221 -OC[C@@H]1CO[C@H](O1)[C@@H](I)C,,1,0.20715880803101924,0.22141262054040933,0.42857142857142855,11 -COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,,1,0.31502498457044004,0.3165539627979809,0.631578947368421,12 -OC[C@H](CN(C[C@H](O)C)N=O)O,,1,0.08618947355528184,0.49714385977805153,0.5833333333333334,53 -CC[C@H](N)C,,0,0.375,0.0,0.375,15 -Nc1ccc(c(c1)Cl)Cl,,0,0.34831460674157294,0.3183520599250936,0.6666666666666666,4 -CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,,0,0.22285594034296324,0.18623496874794587,0.4090909090909091,7 -CC(CC(=O)CC(C)C)C,,0,0.18749999999999997,0.11249999999999999,0.3,3 -COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,,1,0.17362709634988488,0.8263729036501152,1.0,6 -Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,,0,0.5,0.0,0.5,6 -CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,,0,0.40703951630317425,0.21796048369682572,0.625,3 -CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,,0,1.0,0.0,1.0,6 -[O-][N+](=O)c1ccc(c(c1)N)C,,1,0.08671543180745635,0.6632845681925437,0.75,16 -OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,,,,,0.171875,0 -[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,,1,0.031881264817333096,0.8847854018493336,0.9166666666666666,57 -COC(=O)c1ccc(cc1)C(=O)OC,,0,0.8571428571428571,0.0,0.8571428571428571,3 -OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,,0,0.6875,0.0,0.6875,3 -OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,,0,0.41897771094924147,0.13102228905075855,0.55,74 -Nc1cc2ccccc2c2c1cccc2,,1,0.04327553548011074,0.9567244645198892,1.0,22 -CCC#N,,0,0.35690650250096195,0.0430934974990381,0.4,7 -FC(OC(C(Cl)F)(F)F)F,,,,,0.18181818181818182,0 -OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,,1,0.1085860010533963,0.3914139989466037,0.5,78 -O=C([C@]1(C)OC1)NCc1ccccc1,,1,0.2434803778711684,0.7565196221288315,1.0,31 -O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,1.0,1.0,6 -C[C@H](CBr)O,,0,0.2546916890080429,0.17387973956338565,0.42857142857142855,16 -O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,,1,0.14785465790490918,0.5396453420950909,0.6875,5 -CCOc1ccc(cc1)[N+](=O)[O-],,1,0.26673701489037405,0.5665963184429593,0.8333333333333334,4 -COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],,1,0.16889588487850885,0.3765586605760366,0.5454545454545454,67 -CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.05273103966796976,0.47358474980571436,0.5263157894736842,6 -Clc1ccccc1C(F)(F)F,,0,0.4294897189965258,0.11596482645801959,0.5454545454545454,85 -COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,,1,0.0,1.0,1.0,2 -N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,,0,0.5761129764961486,0.10388702350385148,0.68,7 -CCCCCCCCBr,,1,0.0,0.8333333333333334,0.8333333333333334,2 -CC(=O)CC(O)(C)C,,0,0.5,0.0,0.5,8 -Oc1ccc(cc1N)S(=O)(=O)O,,0,0.30919783868610495,0.19080216131389505,0.5,95 -Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,0,0.4275626194547833,0.37243738054521686,0.8,8 -CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,,0,1.0,0.0,1.0,2 -CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.13041955072402225,0.6195804492759778,0.75,7 -CC(=CCC1CCCC1=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,13 -N#CCc1ccccc1[N+](=O)[O-],,1,0.10930672056153545,0.429154817900003,0.5384615384615384,484 -C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,0,0.4796351791275699,0.3351796356872448,0.8148148148148148,6 -Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,,1,0.1202832629099164,0.43527229264563916,0.5555555555555556,78 -COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,,1,0.0,0.6216216216216217,0.6216216216216216,6 -CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,,0,0.3413728029316087,0.25862719706839127,0.6,17 -OC(=O)CCC(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,2 -Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],,1,0.0704770172892595,0.39618964937740714,0.4666666666666667,405 -ClCc1ccccn1,,0,0.35827312214816714,0.14172687785183283,0.5,23 -O=c1c2cccc3c2c2c1cccc2cc3,,1,0.174882654495901,0.6028951232818768,0.7777777777777778,5 -C/C=C/c1ccc2c(c1)OCO2,,0,0.5714285714285714,0.0,0.5714285714285714,2 -OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,,0,0.6470588235294118,0.0,0.6470588235294118,3 -[O-][N+](=O)c1ccc(c(c1)Cl)Cl,,1,0.13211142826512945,0.595161299007598,0.7272727272727273,12 -CNc1ccc(cc1)N=Nc1ccccc1,,0,0.6,0.4,1.0,3 -[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,,1,0.1293776926759215,0.7706223073240785,0.9,13 -[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.6956521739130435,0.0,0.6956521739130435,6 -COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.34709402607378304,0.03752135854160163,0.38461538461538464,52 -O=NN(CC(=O)C)COC(=O)C,,1,0.018503700336120442,0.4814962996638795,0.5,16 -ClCCCBr,,1,0.1195955369595537,0.2137377963737796,0.3333333333333333,15 -ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,,1,0.092,0.2413333333333333,0.3333333333333333,5 -CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,,0,1.0,0.0,1.0,8 -CCCC(=O)Nc1snc2c1ccc(c2)Cl,,0,0.6781176054063573,0.09966017237142058,0.7777777777777778,8 -[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,,1,0.0,0.625,0.625,5 -[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],,1,0.0,0.6818181818181817,0.6818181818181818,6 -CC(c1ccccc1)CCN=N#N,,1,0.18258614156064115,0.4007471917726923,0.5833333333333334,20 -CCCBr,,1,0.11305518169582773,0.3869448183041723,0.5,5 -OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7455305008733586,0.25446949912664135,1.0,19 -Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,,,,,0.7619047619047619,1 -COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,,1,0.16322445029823554,0.3195341703914196,0.4827586206896552,21 -C1CN1c1nc(nc(n1)N1CC1)N1CC1,,,,,0.3333333333333333,1 -[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.02741864033925147,0.8892480263274153,0.9166666666666666,64 -CCCCN(CC(c1ccc(cc1)O)O)N=O,,1,0.13962961994525463,0.3270370467214121,0.4666666666666667,64 +C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.33886765461901247,0.22779901204765418,0.5666666666666667,9 +CNc1ccc(cc1)[N+](=O)[O-],,1,0.29411764705882354,0.33088235294117646,0.625,2 +COc1ccc2c(c1)nc(n2C)N,,0,0.4641350210970464,0.20253164556962025,0.6666666666666666,3 +[O-][N+](=O)c1ccc(c(c1)N)O,,1,0.28427015451216986,0.4657298454878302,0.75,13 +CCNC(=O)CCC(C(=O)O)N,,0,0.5332960305048386,0.4667039694951614,1.0,45 +COCN(c1c(CC)cccc1CC)C(=O)CCl,,0,0.43312041186004396,0.21393841166936792,0.6470588235294118,3 +O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,,0,0.7404895474960893,0.21784378583724395,0.9583333333333334,6 +CC(OC(=O)CC(=O)OC(C)C)C,,0,0.3274788249459827,0.11696561949846176,0.4444444444444444,10 +O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,,1,0.0,0.6111111111111112,0.6111111111111112,3 +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,,0,0.2685421994884911,0.2608695652173913,0.5294117647058824,2 +BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,,1,0.09797822706065319,0.9020217729393468,1.0,6 +CC(=O)Nc1cccc2c1ncc(c2)F,,1,0.26228264233105464,0.38477618119835716,0.6470588235294118,101 +c1ccc2-c3ncsc3CCc2n1,,,,,0.3333333333333333,1 +O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,,0,0.6597418545466038,0.3402581454533961,1.0,52 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,,0,0.17939010271924144,0.10632418299504427,0.2857142857142857,13 +COc1cc2nc3cc(N)ccc3nc2cc1N,,1,0.0,0.7499999999999999,0.75,5 +OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,,0,0.3,0.0,0.3,4 +CC(=O)Nc1ccc(cc1)Sc1ccccc1,,1,0.20760456273764255,0.49239543726235735,0.7,4 +[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],,0,0.49792531120331956,0.2520746887966805,0.75,3 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,,1,0.0,0.9,0.9,10 +BrC[C@H](c1ccccc1)Br,,0,0.6538461538461539,0.34615384615384615,1.0,7 +Oc1ccc(cc1)c1ccc(cc1C)N,,1,0.0,0.6666666666666666,0.6666666666666666,2 +CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,,1,0.08633789174214557,0.25848969446475095,0.3448275862068966,43 +CCN(C(=O)N)N=O,,1,0.0,0.5454545454545454,0.5454545454545454,3 +OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,,0,0.8333333333333334,0.0,0.8333333333333334,2 Cc1nc2c(s1)cccc2,,0,0.30309816772152753,0.1635684989451391,0.4666666666666667,12 -C=CC(=O)OCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,7 -Nc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.05148799345844565,0.7818453398748878,0.8333333333333334,14 -ClC([C@H]1OC1)(Cl)Cl,,1,0.0,0.375,0.375,17 -Nc1nc(N)c2c(n1)nc[nH]2,,1,0.46153846153846145,0.5384615384615384,1.0,3 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,,1,0.0765521489999541,0.2091621367143316,0.2857142857142857,19 -BrCCCCBr,,1,0.0,0.7500000000000001,0.75,2 -Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,,0,0.3344306747928653,0.1055693252071347,0.44,43 -C[C@H](CCl)O,,0,0.2923952826352176,0.20760471736478242,0.5,17 -Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],,0,0.5652173913043478,0.0,0.5652173913043478,2 -CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,,0,0.6546459648871608,0.1310683208271249,0.7857142857142857,42 -C[C@H]1CCOS(=O)(=O)O1,,1,0.0,0.4444444444444445,0.4444444444444444,2 -CCN,,0,0.1948051948051948,0.09090909090909091,0.2857142857142857,3 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,,0,0.3274171615269672,0.1271282930184873,0.45454545454545453,79 -COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,,0,0.8235294117647058,0.0,0.8235294117647058,4 -c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,,1,0.09206580760191263,0.9079341923980874,1.0,52 -C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,4 -O=C1C=CC(=N#N)C=C1,,0,0.3200230226389283,0.1085484059325003,0.42857142857142855,9 -O=C1c2ccccc2-c2c1ccc1c2cccc1,,0,0.6953397194260912,0.3046602805739088,1.0,12 -O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,,0,0.888362049123042,0.11163795087695803,1.0,9 -CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,10 -CC(=O)/C=C\c1ccccc1,,0,0.5185185185185186,0.48148148148148157,1.0,3 -CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6818181818181818,0.6818181818181818,2 -O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5789473684210527,0.5789473684210527,7 -Cc1ccc2-c3c(Cc2c1)cc(cc3)C,,0,0.4730101359314842,0.16335350043215208,0.6363636363636364,4 -CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,,1,0.09433168889750475,0.6329410383752226,0.7272727272727273,9 -CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,2 -Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,,1,0.1177098463813531,0.38229015361864693,0.5,124 -Brc1ccc2c(c1)[nH]c(c2)C(=N)N,,0,0.4692329605194326,0.0641003728139007,0.5333333333333333,7 -CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],,1,0.08377375976550834,0.26622624023449165,0.35,89 -O=NN(c1ccccc1)O,,,,,0.2,0 -[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,,1,0.11564222185386286,0.5685683044619266,0.6842105263157895,37 -OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,,0,0.64,0.0,0.64,3 -CC1=CC(=O)C(=CC1=O)C,,0,0.7142857142857143,0.0,0.7142857142857143,3 -[CH2-][N+](=O)[O-],,,,,0.2857142857142857,1 -CO,,,,,0.0,0 -CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,,0,0.8636363636363636,0.0,0.8636363636363636,4 -Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.19325985257634287,0.8067401474236571,1.0,12 -Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,,1,0.16323005505775665,0.8367699449422433,1.0,6 -COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],,0,0.49644262066219835,0.42022404600446817,0.9166666666666666,58 -Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,,1,0.1556591801575615,0.4157693912710098,0.5714285714285714,143 -OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,,0,0.6,0.0,0.6,3 -COP(=O)OC,,,,,0.14285714285714285,0 -c1ccccc1,,0,0.19999999999999996,0.13333333333333333,0.3333333333333333,32 -OCC(C(C(C(C(=O)O)O)O)O)O,,0,0.34680629461221857,0.1531937053877815,0.5,32 -c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,,1,0.0,0.5714285714285714,0.5714285714285714,2 -c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,,1,0.0,0.75,0.75,17 -CC(OC(=O)C(=C)C)C,,0,0.41250446498958243,0.08749553501041757,0.5,26 -S=c1scc(s1)c1ccccc1,,,,,0.2,0 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1,,,,1.0,1 -CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,,0,0.48966346153846146,0.11033653846153846,0.6,6 -[O-][N+](=O)c1ccc2c(c1)cccc2C,,1,0.06655062399558656,0.9334493760044134,1.0,41 -O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,,1,0.18389769184021884,0.31610230815978113,0.5,16 -Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.08446810099865755,0.9155318990013425,1.0,52 -O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.06062012282603444,0.6762219824371234,0.7368421052631579,26 -N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,,0,0.4327947720107045,0.08333426024736004,0.5161290322580645,25 -Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],,1,0.05280404139912832,0.8221959586008717,0.875,48 -Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,,1,0.16035067873303166,0.5319570135746606,0.6923076923076923,5 -CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,,0,0.25,0.0,0.25,2 -OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.07216411906677393,0.7778358809332259,0.85,9 -CC(=C)C1CO1,,1,0.11180124223602485,0.17391304347826086,0.2857142857142857,3 -OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.18625521638183698,0.8137447836181629,1.0,37 -[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,,1,0.0,1.0,1.0,11 -COc1ccc(cc1)CC[C@@H]1OC1,,1,0.0,1.0,1.0,5 -CNc1nc(OCC(F)(F)F)nc(n1)N,,0,0.75,0.0,0.75,3 -COc1cc(ccc1O)C(=O)C,,0,0.6923076923076924,0.0,0.6923076923076923,3 -CN.Cl,,,,,0.6666666666666666,1 -O=NN(C(=O)C)C,,1,0.024996119679370453,0.27500388032062956,0.3,11 -OCCN(N=O)CCO,,1,0.0,0.75,0.75,3 -OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O,,0,0.8747432465160848,0.12525675348391518,1.0,30 -CCN([N+](=O)[O-])CCO[N+](=O)[O-],,1,0.20818377602297203,0.41681622397702806,0.625,5 -CNC(=O)C1=NN=C([CH]1)Br,,,,,0.15789473684210525,0 -O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.8888888888888888,0.8888888888888888,11 -CC([N+](=O)[O-])(Cl)C,,1,0.08445945945945947,0.16554054054054057,0.25,9 -O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,,0,0.6741694980915754,0.22826952629866853,0.9024390243902439,4 -BrC(C#N)Br,,,,,0.16666666666666666,0 -ClCc1c2ccccc2c(c2c1cccc2)C,,1,0.09429020429544263,0.6557097957045573,0.75,7 -C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,,1,0.0,0.6923076923076922,0.6923076923076923,5 -BrCC(COP(=O)(OCC(CBr)Br)O)Br,,1,0.0,1.0,1.0,2 -CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,,0,0.49972340888517386,0.055832146670381805,0.5555555555555556,8 -NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,,1,0.011572940833803306,0.39751796825710584,0.4090909090909091,50 -Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,1.0,1.0,9 -CCOP(=S)(SCSC(C)(C)C)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,2 -OC(=O)c1ccccc1N,,1,0.31179948597676604,0.3548671806899005,0.6666666666666666,170 -[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.08877747168086741,0.9112225283191326,1.0,10 -OCCCBr,,0,0.22051368705643795,0.154486312943562,0.375,23 -COCN(c1c(CC)cccc1CC)C(=O)CO,,0,0.34914601982762805,0.2979128037017837,0.6470588235294118,18 -OCC(CO)(C)C,,0,0.20801302748687425,0.19198697251312574,0.4,8 -O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,,1,0.0,1.0,1.0,2 -CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,,1,0.0770016673998648,0.2029983326001352,0.28,19 -COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],,1,0.22514619883040937,0.3859649122807018,0.6111111111111112,3 -OC(C1CO1)CO,,0,0.52,0.4800000000000001,1.0,5 -CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,,1,0.15419371015806577,0.45691740095304534,0.6111111111111112,4 -OCC(=O)O,,0,0.2857142857142857,0.0,0.2857142857142857,2 -OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,,1,0.31643916521250826,0.3502275014541583,0.6666666666666666,8 -O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,2 -CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,,0,1.0,0.0,1.0,2 -OC[C@@H](CBr)Br,,1,0.04824268212546778,0.38032874644596076,0.42857142857142855,16 -CN(c1ccc(cc1)/N=N/c1cccnc1)C,,0,0.3725553980852386,0.2524446019147614,0.625,7 -OCCc1ccc(cc1)N(C)C,,1,0.11084727322812604,0.3506911883103355,0.46153846153846156,67 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,,,,,0.5,1 -Oc1nc2c(o1)cccc2,,0,0.38461538461538464,0.0,0.38461538461538464,7 -Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,,1,0.3383771968481729,0.4116228031518271,0.75,6 -OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,,0,0.5367801444454282,0.21321985555457176,0.75,14 -NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6875,0.6875,12 -Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.15247572151552458,0.4308576118178088,0.5833333333333334,4 -Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,,0,0.174662352583841,0.07533764741615898,0.25,20 -O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9499999999999998,0.95,9 -C=CC(=O)OCC(C)C,,0,0.4586925596346071,0.09686299592094853,0.5555555555555556,32 -O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,1.0,0.0,1.0,6 -OC(=O)CCc1c[nH]c2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,4 -N#N=Nc1nc2c(n1C)cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,3 -Cc1cncc(n1)C,,0,0.5714285714285714,0.0,0.5714285714285714,2 -Nc1cc(N)c(cc1N=Nc1ccccc1C)C,,1,0.0,1.0,1.0,9 -O1C2C1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3 -O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,,1,0.085249671324558,0.9147503286754418,1.0,25 -O=C/C=C\c1ccco1,,0,0.31461733738680203,0.1469211241516595,0.46153846153846156,9 -CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,,0,0.9545454545454547,0.0,0.9545454545454546,3 -O=NN1CCc2c(C1)cc(c(c2)OC)OC,,0,0.17315881983278095,0.1426306538514296,0.3157894736842105,9 -OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,1,0.14022702659339778,0.5567426703762992,0.696969696969697,3 -C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.3333333333333333,0.3333333333333333,48 -CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.08068281783407673,0.46931718216592333,0.55,209 -CC(COC(=O)c1ccccc1N)C,,0,0.6428571428571429,0.0,0.6428571428571429,5 -C1CCC(CC1)NSc1nc2c(s1)cccc2,,0,0.33241333828239966,0.13425332838426696,0.4666666666666667,7 -Nc1[nH]nc(n1)N,,0,0.3223628138726808,0.10620861469874777,0.42857142857142855,5 -Cl[C@@H](c1ccccc1)C(=O)Cl,,1,0.08631211857018307,0.9136878814298168,1.0,6 -CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],,1,0.07886765062920255,0.4211323493707974,0.5,8 -O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],,1,0.07680700914055978,0.389859657526107,0.4666666666666667,490 -CCCCOC(=O)/C=C\C(=O)OCCCC,,0,0.7,0.0,0.7,3 -BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,,1,0.10090891256129038,0.2740910874387096,0.375,12 -C/C=C/c1ccc(cc1OC)OC,,0,0.4013317191283293,0.34866828087167073,0.75,4 -CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5 -O=S1(=O)CC=CC1,,,,,0.16666666666666666,0 -C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,,0,1.0,0.0,1.0,5 -OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,,0,0.8571428571428571,0.0,0.8571428571428571,2 -CCOC(=O)N(CCOC(=O)C)N=O,,1,0.15012354389557223,0.41237645610442786,0.5625,24 -COc1cc(O)nc(n1)NC(=O)N,,0,0.7996161792841615,0.03371715404917186,0.8333333333333334,24 -OS(=O)(=O)ONNCCc1ccccc1,,0,0.14582399406408927,0.10417600593591071,0.25,7 -Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,,1,0.27268784417837477,0.36367579218526164,0.6363636363636364,7 +CC(=O)OCc1ccccc1,,1,0.26302183722986916,0.3733417991337672,0.6363636363636364,7 +ClCCCN(C)C,,0,0.2182756527018822,0.15672434729811777,0.375,7 +OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,,0,0.5148833375926036,0.48511666240739637,1.0,58 +CC(=O)NN,,0,0.16693418940609953,0.1187800963081862,0.2857142857142857,7 +CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,,1,0.18009531700475814,0.3199046829952419,0.5,9 +OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,,,,,0.42857142857142855,1 +ONc1ccc(c(c1)C)C,,1,0.0,0.7,0.7,3 +C/C(=N/O)/CC,,,,,1.0,1 +COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,,1,0.23936191267551213,0.5731380873244879,0.8125,12 +COC(=O)N,,1,0.0,0.375,0.375,4 +O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,0.5882352941176471,0.5882352941176471,4 +CCCC[N+](=O)[O-],,0,0.5222180923295854,0.3527819076704145,0.875,27 +[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,,1,0.08522644243321753,0.38845776809309823,0.47368421052631576,368 +CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.0,0.56,0.56,2 +CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,,1,0.0,0.782608695652174,0.782608695652174,4 +OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,0.5882352941176471,0.5882352941176471,4 +OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,,0,0.9197333256398225,0.0802666743601776,1.0,8 +Nc1ccc(cc1)S(=O)(=O)N,,1,0.19766143377797857,0.3477931116765669,0.5454545454545454,109 Nc1ccc(cc1)/N=N/c1ccc(cc1)N,,1,0.0,1.0,1.0,6 -c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,,0,0.3070018914746227,0.06799810852537728,0.375,20 -Cc1ccccc1N=Nc1ccc(cc1)N(C)C,,1,0.16781033285317065,0.8321896671468294,1.0,20 -Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,,1,0.23915187889481954,0.624484484741544,0.8636363636363636,8 -CCN/N=N/CC,,,,,1.0,1 -O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7058823529411766,0.7058823529411765,10 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,,0,0.631578947368421,0.0,0.631578947368421,2 -COc1ccc(cc1)N=O,,1,0.17254620039660362,0.3729083450579418,0.5454545454545454,95 -OC(=O)C/C(=C/C(=O)O)/C(=O)O,,0,1.0,0.0,1.0,3 -N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,,1,0.0,0.7142857142857142,0.7142857142857143,5 -CCCCCN(N=O)CCCCC,,1,0.0,1.0,1.0,19 -Cc1ccccc1Cl,,0,0.28460351028773473,0.1699419442577198,0.45454545454545453,187 -C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,,0,1.0,0.0,1.0,4 -CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,,1,0.059113881571678115,0.2742194517616552,0.3333333333333333,273 -CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.0,1.0,1.0,5 -CCSCCSP(=S)(OC)OC,,0,0.35671061162740436,0.0718608169440242,0.42857142857142855,11 -Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,,0,0.35517707830723627,0.12101339788323993,0.47619047619047616,97 -OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,,0,0.44277320799059927,0.3572267920094008,0.8,5 -O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,,0,0.6113777315506695,0.2977131775402395,0.9090909090909091,11 -CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,,0,0.4091083145024031,0.06457589602391264,0.47368421052631576,16 -COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.9722222222222222,0.9722222222222222,8 -N#CC(c1cccc(c1)Oc1ccccc1)O,,0,0.43961741402475374,0.19674622233888264,0.6363636363636364,43 -O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,,0,1.0,0.0,1.0,2 -CC(=O)N(c1ccc(c(c1)Cl)Cl)O,,0,0.5172413793103449,0.23275862068965514,0.75,3 -C[C@H](C(=O)N)Br,,1,0.22737189029428018,0.7726281097057199,1.0,19 -[O-][N+](=O)c1cccc2c1nsc2,,1,0.07770967625738126,0.42229032374261866,0.5,470 -[O-][N+](=O)c1cccc(c1C)C,,1,0.31934600561314824,0.4079267216595791,0.7272727272727273,16 -Nc1ccnc2c1cccc2,,1,0.2790697674418604,0.29235880398671094,0.5714285714285714,2 -COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,,1,0.0,1.0,1.0,9 -OC1C(O)C=Cc2c1cccn2,,1,0.0823975712792921,0.33865506029965525,0.42105263157894735,60 -C=Cc1ccccc1Cl,,0,0.3503333737412225,0.14966662625877752,0.5,67 -CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,,0,0.4418545750049424,0.024812091661724246,0.4666666666666667,64 -ClN1C2C1c1ccccc1-c1c2cccc1,,1,0.16732171258879058,0.8326782874112094,1.0,219 -[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],,1,0.02540205235254009,0.383688856738369,0.4090909090909091,124 -OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,,0,0.6581200536863053,0.22423288749016526,0.8823529411764706,3 -C1CCCCNC1,,0,0.7500000000000001,0.0,0.75,2 -OCCc1ccccc1,,0,0.23282656641826133,0.22171888812719326,0.45454545454545453,68 -OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,,,,,0.6666666666666666,1 -Cn1c(N)nc2c1cc1ccccc1c2,,1,0.3050847457627119,0.3615819209039548,0.6666666666666666,2 -CCCCCC[C@@H]1OC1,,0,0.8615384615384615,0.13846153846153844,1.0,10 -ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.15872948578260335,0.659452332399215,0.8181818181818182,11 -Nc1cnc2c(c1)c1ccccc1cc2,,1,0.0,0.6923076923076923,0.6923076923076923,2 -c1cnc2c(c1)C1OC1C=C2,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2 -O=Nc1ccc(cc1)C(=O)C,,1,0.19360724513960798,0.306392754860392,0.5,39 -NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,,,,,0.5833333333333334,1 -Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,,1,0.0,0.625,0.625,2 -CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,,0,0.3295443568524157,0.14664611933806046,0.47619047619047616,26 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,,0,0.6521739130434783,0.0,0.6521739130434783,13 -OC[C@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.10729313844542998,0.842073950162165,0.9493670886075949,9 -c1ccc2c(c1)ccc1c2ccc2c1ccnc2,,1,0.17502762430939225,0.7249723756906077,0.9,6 -OCCN(c1ccc(cc1)C)CCO,,1,0.2215442949166125,0.27845570508338746,0.5,96 -Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,,1,0.06698564593301436,0.9330143540669857,1.0,15 -NC(=O)CI,,0,0.15456674473067913,0.13114754098360656,0.2857142857142857,6 -Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,,0,0.40442899599851534,0.3850446882120109,0.7894736842105263,4 -O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,,1,0.0,0.55,0.55,2 -COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,,0,0.6913202933985331,0.308679706601467,1.0,3 -Cn1c(N)nc2c1c1cccnc1cc2,,1,0.0,0.7500000000000001,0.75,6 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,,0,0.20396093655222614,0.046039063447773865,0.25,6 -c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,,1,0.1055212649023421,0.8944787350976579,1.0,48 -OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,,0,0.46081300984910173,0.06859875485678063,0.5294117647058824,28 -OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,,0,0.42489444350616445,0.2751055564938355,0.7,31 -Nc1ccc(cc1N)c1ccc(c(c1)N)N,,1,0.057926325320679255,0.656359388965035,0.7142857142857143,12 -[O-][N+](=O)[CH-]CCCC,,0,0.27029872194500487,0.029701278054995093,0.3,38 -O=C(C(=C)C)OCCCCOC(=O)C(=C)C,,0,0.8888888888888888,0.0,0.8888888888888888,16 -Brc1c(O)c(Br)c(c(c1Br)Br)Br,,0,0.4285714285714286,0.0,0.42857142857142855,10 -CCN(c1ccc(cc1)N=Nc1cccnc1)CC,,0,0.6875,0.0,0.6875,2 -NS(=O)(=O)c1cccc2c1nccc2,,1,0.24656313365268295,0.30899242190287257,0.5555555555555556,127 -COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,,1,0.13922759515972,0.5107724048402801,0.65,5 -O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.8,0.8,3 -CC1c2ccccc2-c2c1cccc2,,1,0.06201342281879195,0.637986577181208,0.7,10 -COC(=O)c1ccc(cc1)C,,0,0.4169631444199667,0.1830368555800333,0.6,95 -CSCCC(C(=O)O)N,,0,0.3827929664642496,0.1626615789902958,0.5454545454545454,34 -O=c1[nH]ncc2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2 -O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,,0,0.8107640319789005,0.1892359680210995,1.0,14 -CC(COC(=O)C(=C)C)O,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2 -OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,,0,0.20023075320865602,0.12119781821991539,0.32142857142857145,5 -O=C/C(=C(/C(=O)O)\Cl)/C,,1,0.0,0.5454545454545454,0.5454545454545454,2 -Clc1cc(Cl)c2c(c1)c(N)sn2,,1,0.26975479402749986,0.3016737774010715,0.5714285714285714,14 -CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.7857142857142858,0.7857142857142857,9 -CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,,1,0.31938258573806855,0.3368674142619314,0.65625,20 -Nc1cccc2c1cccn2,,1,0.24579517069109072,0.35420482930890923,0.6,5 -OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,,0,0.6956521739130435,0.0,0.6956521739130435,3 -CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,,0,0.49579783273244893,0.11958678265216652,0.6153846153846154,44 -CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,,1,0.1398146352258254,0.4917643121425956,0.631578947368421,13 -Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,,0,0.7272727272727273,0.0,0.7272727272727273,2 -COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.22666905051868824,0.7733309494813118,1.0,10 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],,1,0.02455161388702505,0.9754483861129749,1.0,94 -c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,,1,0.04992951038293008,0.95007048961707,1.0,18 -CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,,0,0.7368421052631579,0.0,0.7368421052631579,21 -COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,,1,0.14146591491542798,0.8585340850845721,1.0,6 -O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],,0,0.8,0.0,0.8,2 -NC(C(=O)OC(C)(C)C)CN=N#N,,1,0.0,0.42857142857142855,0.42857142857142855,8 -Oc1cc(Cl)c(c(c1)Cl)Cl,,0,0.625,0.0,0.625,2 -O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,,0,1.0,0.0,1.0,5 -CCCCCCCCCCCCS,,0,0.4549070510475966,0.04509294895240332,0.5,131 -c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,,1,0.0,1.0,1.0,29 -Cc1cc2c(nc1N)[nH]c1c2cccc1,,1,0.0,0.625,0.625,2 -NC(=O)Nc1ccc(cc1)Br,,0,0.5833333333333334,0.0,0.5833333333333334,2 -CNC(=O)Nc1cccc(c1)C(F)(F)F,,0,0.625,0.0,0.625,2 -COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,,0,0.573709060626038,0.363790939373962,0.9375,36 -OC(C(F)(F)F)C(F)(F)F,,,,,0.16666666666666666,0 -O=C(Nc1ccccc1C)CC(=O)C,,0,0.4737295434969853,0.19293712316968128,0.6666666666666666,3 -COC(=O)C(=C)C#N,,0,0.44908006174642245,0.09637448370812297,0.5454545454545454,9 -c1ccc2c(c1)Sc1c(N2)cccc1,,0,0.21964636673491625,0.18035363326508372,0.4,36 -[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],,1,0.04000044400537247,0.8599995559946275,0.9,22 -O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,,0,0.6372254552280834,0.3627745447719166,1.0,13 -Cn1cnc2c1ccc1c2cccn1,,1,0.10509607521447402,0.5419627483149378,0.6470588235294118,7 -CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,,1,0.0,0.7391304347826085,0.7391304347826086,2 -Clc1ncccc1Cl,,0,0.24288291658231664,0.12075344705404699,0.36363636363636365,13 -CN(CCN(c1ccccn1)Cc1cccs1)C,,0,0.6190476190476191,0.0,0.6190476190476191,3 -OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,,1,0.0,0.5714285714285714,0.5714285714285714,2 -CCCC(C(=O)O)CCC,,0,0.7500000000000001,0.0,0.75,2 -CCN(c1ccc(cc1)N=O)CC,,0,0.42161298908703754,0.19377162629757785,0.6153846153846154,3 -c1cc[n+]2c(-c3cccc[n+]3CC2)c1,,1,0.07831401720035029,0.22168598279964968,0.3,15 -CC(Nc1snc2c1cccc2)C,,0,0.7142857142857143,0.0,0.7142857142857143,5 -COc1cc(/N=N/c2ccccc2)ccc1N,,1,0.0,1.0,1.0,4 -CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,,0,0.41935483870967744,0.0,0.41935483870967744,17 -c1ccc2c(c1)c(ccc2)CC1CO1,,1,0.0,1.0,1.0,7 -CC1=CC(=O)CC(C1)(C)C,,0,0.3,0.0,0.3,2 -O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],,1,0.0938281842416828,0.7633146729011744,0.8571428571428571,27 -COCC(=O)Nc1c(C)cccc1C,,0,0.31755813486062845,0.12688630958381591,0.4444444444444444,61 -Fc1ccnc2c1cccc2,,1,0.17318794098781268,0.5768120590121872,0.75,4 -CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,,0,0.48766978012663686,0.041741984579245536,0.5294117647058824,63 -OCc1ccc(cc1)Cl,,0,0.35279790393518307,0.1472020960648169,0.5,134 -OC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.8181818181818182,0.8181818181818182,15 -Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O,,0,0.3046020776648024,0.1239693509066261,0.42857142857142855,65 -CO[P@](=O)(NC(=O)C)SC,,,,,0.16666666666666666,0 -COP(=O)(NC(=O)C)SC,,,,,0.16666666666666666,0 -CCCCC/C=C\C=C/C=O,,1,0.4640883977900553,0.5359116022099447,1.0,3 -OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],,0,0.653913687422629,0.20322916972022814,0.8571428571428571,47 -CCc1cnccn1,,0,0.5,0.0,0.5,6 -COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,0.7777777777777778,0.7777777777777778,8 -OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,,0,0.31205602956538275,0.1546106371012839,0.4666666666666667,12 -Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,,1,0.10935206542252045,0.8906479345774795,1.0,32 -Nc1scc(n1)c1ccccc1,,1,0.1816553759231048,0.3183446240768952,0.5,24 -OC(=O)CCCOc1ccc(cc1Cl)Cl,,0,0.4239648592117283,0.07603514078827166,0.5,78 -O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,,0,1.0,0.0,1.0,3 -ClCCOC(=O)Cl,,1,0.0728744939271255,0.2128397917871602,0.2857142857142857,4 -CCc1ccc(nc1)C(F)(F)F,,0,0.5481874109343216,0.03514592239901182,0.5833333333333334,10 -OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,,0,0.8947221835398971,0.10527781646010306,1.0,9 -c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,,1,0.0,0.625,0.625,11 -Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,,1,0.0,1.0,1.0,8 -O[C@@H](c1ccccc1)[C@H](N)C,,0,0.4079722656878957,0.13748227976664973,0.5454545454545454,30 -O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,,1,0.10551143318861742,0.6144885668113825,0.72,6 -FS(=O)(=O)F,,,,,0.0,0 -Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,,1,0.0,0.7407407407407407,0.7407407407407407,3 -CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,,1,0.14664241007120835,0.8533575899287916,1.0,119 -Clc1cc(Cl)c(c(c1)Cl)N,,0,0.3030457570061917,0.2525097985493638,0.5555555555555556,59 -OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],,0,0.8333333333333334,0.0,0.8333333333333334,3 -COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,,0,0.7407407407407407,0.0,0.7407407407407407,2 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1,1,0.0,0.6875,0.6875,3 -OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,,0,0.45833333333333326,0.0,0.4583333333333333,8 -CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,,1,0.07986070131588108,0.4915678701126903,0.5714285714285714,18 -O[C@@H]1OC(=O)C(=C1C)Cl,,1,0.0,1.0,1.0,6 -CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,0.6666666666666666,0.6666666666666666,16 -Oc1ccc(c(c1)C(C)(C)C)O,,0,0.7,0.0,0.7,2 -CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,,0,0.4418657264616853,0.05813427353831467,0.5,52 -COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,,,,,1.0,1 -Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],,1,0.45604239037703675,0.4606242762896298,0.9166666666666666,57 -[O-][N+](=O)c1ccc(cc1)c1ccccc1,,1,0.05622560365962226,0.8326632852292666,0.8888888888888888,93 -O=NN1CCC[C@@H](C1)Cl,,1,0.0,0.5555555555555556,0.5555555555555556,56 -Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,,1,0.05459560936362592,0.9454043906363742,1.0,16 -CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,,1,0.0,0.7777777777777778,0.7777777777777778,11 -c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,,1,0.0,1.0,1.0,18 -c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.06441635287789134,0.9355836471221087,1.0,67 -O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,,0,0.6153846153846154,0.0,0.6153846153846154,2 -Cc1ccc(cc1C)S(=O)(=O)O.[Na+],,0,0.6574163768123269,0.24258362318767318,0.9,69 -CCC/C=C/C=O,,1,0.2526765910254223,0.41399007564124435,0.6666666666666666,16 -OC(=O)CCCOc1ccc(cc1C)Cl,,0,0.48037137682152814,0.04904038788435424,0.5294117647058824,31 -OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,,0,0.4013484192270997,0.03343418946855246,0.43478260869565216,33 -Clc1cccc(c1)Br,,0,0.5342020520132925,0.21579794798670757,0.75,130 -OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,,0,1.0,0.0,1.0,10 -CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,,0,0.607843137254902,0.39215686274509803,1.0,2 -CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,,0,0.3409830954116587,0.09651690458834125,0.4375,42 -CN(c1ccc2c(c1C)nc(c(n2)C)C)C,,1,0.0,0.6428571428571429,0.6428571428571429,2 -OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,,1,0.0892649859344304,0.7019438052743607,0.7912087912087912,9 -Cc1ccccc1,,0,0.8,0.0,0.8,6 -O=NN1CCCC[C@H]1C,,1,0.0,0.5,0.5,39 -O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,,1,0.11448395086941372,0.8855160491305863,1.0,31 -Fc1ccc2-c3c([C@H](c2c1)C)cccc3,,1,0.0,1.0,1.0,2 -CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,,1,0.14198240192993708,0.2955175980700629,0.4375,24 -[O-][N+](=O)c1c(N)cccc1O,,1,0.33307160804020103,0.416928391959799,0.75,7 -c1ccc2c(c1)[nH]cn2,,1,0.16229015723148016,0.26628127133994844,0.42857142857142855,51 -ClC/C(=C(\C(=O)O)/Cl)/C=O,,1,0.14334341221415509,0.4021111332403904,0.5454545454545454,9 -OC(=O)CCCCC1SCC2C1NC(=O)N2,,0,0.9597221770392003,0.04027782296079963,1.0,23 -COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,,0,0.4489634768808165,0.21770318978585018,0.6666666666666666,32 -C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,,0,0.7165869208472967,0.21198450772413185,0.9285714285714286,5 -OCCCN=N,,0,0.23290900518623292,0.052805280528052806,0.2857142857142857,5 -NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,,0,0.7538461538461539,0.1794871794871795,0.9333333333333333,2 -CCCCOC[C@H]1CO1,,0,0.49604660840615905,0.3928422804827299,0.8888888888888888,5 -OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O,,0,0.8095238095238095,0.0,0.8095238095238095,3 -NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,,1,0.13077644204257197,0.7858902246240947,0.9166666666666666,7 -O=NN(C(=O)N)CCC(=O)O,,1,0.06105713547983591,0.5543274799047795,0.6153846153846154,19 -O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,,0,0.5454545454545454,0.0,0.5454545454545454,2 -OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.22867025365103769,0.6046630796822957,0.8333333333333334,3 -OC(=O)/C=C/C(=O)O,,0,1.0,0.0,1.0,3 -Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,4 -Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],,1,0.008300270142646627,0.4416997298573534,0.45,50 -C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,,1,0.0,1.0,1.0,3 -CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,,0,1.0,0.0,1.0,3 -Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8421052631578948,0.0,0.8421052631578947,7 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,,0,0.5,0.0,0.5,6 -COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,,0,1.0,0.0,1.0,4 -Clc1ccc(c(c1)N)N,,1,0.22168785068132374,0.4449788159853429,0.6666666666666666,6 -COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,,1,0.08219525017363843,0.8553047498263616,0.9375,8 +OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,,1,0.29211902504663745,0.3078809749533625,0.6,6 +COc1cccc(c1C(=O)N)OC,,1,0.19348867539406686,0.23508275317736174,0.42857142857142855,65 +CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,,0,0.5161290322580645,0.0,0.5161290322580645,5 +CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,,0,0.45,0.0,0.45,6 +CC(CNCC(C)C)C,,0,0.2522522522522523,0.08108108108108109,0.3333333333333333,4 +C[N+](Cc1ccccc1)(C)C.Cl,,0,0.706108625754466,0.1510342313883911,0.8571428571428571,13 +CCOc1ccc(cc1)NC(=O)N,,0,0.31034335988596107,0.1182280686854675,0.42857142857142855,53 +CC(=O)c1ccc2c(c1)cccc2,,1,0.2187249128717086,0.447941753794958,0.6666666666666666,210 +COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,,1,0.16940189612462797,0.4734552467325149,0.6428571428571429,10 +O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,,0,0.525942395118749,0.474057604881251,1.0,14 +OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,,0,0.7608373976789329,0.08916260232106706,0.85,17 +O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,,0,0.6190476190476191,0.0,0.6190476190476191,3 +ClCc1ccc(cc1)OC(=O)C,,0,0.3897251562071407,0.14873638225439773,0.5384615384615384,33 +O1C[C@H]1c1ccc(cc1)c1ccccc1,,1,0.0,0.8888888888888887,0.8888888888888888,4 +NC(=N)NC#N,,,,,0.16666666666666666,0 +Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.4166666666666667,0.0,0.4166666666666667,5 +COc1cc(cc(c1O)OC)C(=O)C,,0,0.49829892484932303,0.1940087674583692,0.6923076923076923,29 +C[N+]1(C)CCCCC1.[Cl-],,0,0.75,0.0,0.75,2 +Nc1cnn(c(=O)c1Cl)c1ccccc1,0,0,0.22818881504696895,0.17181118495303108,0.4,15 +Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,,0,0.30278517294744645,0.09721482705255353,0.4,13 +Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,11 +[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0,0,0.4901990216681089,0.15685980186130294,0.6470588235294118,4 +Nc1ccc2c(n1)n1ccccc1n2,,1,0.047254845808964656,0.5638562653021465,0.6111111111111112,11 +Oc1ccccc1O,,1,0.34285714285714286,0.45714285714285724,0.8,2 +c1ccc(cc1)P(c1ccccc1)c1ccccc1,,,,,0.16666666666666666,0 +CCCCCCC=C,,0,1.0,0.0,1.0,5 +OC(=O)C1OC1C(=O)O,,0,0.3333333333333333,0.0,0.3333333333333333,7 +CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,,1,0.0,0.9,0.9,14 Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.2886397712053869,0.4386329560673405,0.7272727272727273,5 -COc1ccc(cc1)CC=C,,0,0.7272727272727273,0.0,0.7272727272727273,3 -CCOC(=O)C,,0,0.3090502871343363,0.19094971286566367,0.5,64 -[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,,1,0.03866528698695111,0.8780013796797156,0.9166666666666666,78 -O=C(n1cncc1)n1cncc1,,0,0.36363636363636365,0.0,0.36363636363636365,2 -O=C1c2ccccc2C(=O)c2c1cccc2,,1,0.08695652173913042,0.5797101449275361,0.6666666666666666,9 -C([C@@H]1OC1)C[C@@H]1OC1,,0,0.7174887892376681,0.2825112107623319,1.0,10 -Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,,0,0.45454545454545453,0.0,0.45454545454545453,6 -CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,,0,0.8571176919004195,0.0873267525440251,0.9444444444444444,7 -Cc1nc(N)nc(n1)N,,0,0.5,0.0,0.5,11 -Nc1cccc(n1)N,,1,0.12084507042253521,0.3791549295774648,0.5,6 -C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,,,,,0.15,0 -COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.7916666666666666,0.7916666666666666,14 -COc1ccccc1C[C@H]1CO1,,1,0.0,1.0,1.0,4 -CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,,0,1.0,0.0,1.0,4 -COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C,,0,0.22361860344654289,0.144802449185036,0.3684210526315789,11 -NC(C(=O)O)CSCCCl,,1,0.4567219360938065,0.5432780639061935,1.0,44 -C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C,,0,0.3,0.0,0.3,5 -COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,,1,0.30292972412925495,0.3057659280446582,0.6086956521739131,34 -OCc1nc(N)nc(c1)C1CC1,,0,0.5833333333333334,0.0,0.5833333333333334,2 -CCOP(=O)(OCC)OCC,,0,0.22696329427448245,0.14803670572551755,0.375,17 -OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,,0,0.49617016951673815,0.4583752850287165,0.9545454545454546,7 -Cc1ccc(c(c1)S(=O)(=O)O)N,,1,0.18005879470847622,0.35840274375306214,0.5384615384615384,3 -Cc1ncc[nH]1,,,,,0.2727272727272727,1 -Cc1cccc2c1ccc1c2ccc2c1cccc2,,1,0.2216957963106466,0.7783042036893534,1.0,42 -C[C@H](CN(C[C@H](O)C)N=O)O,,1,0.0,0.6666666666666666,0.6666666666666666,3 -OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,,0,0.4338547014583335,0.030431012827380775,0.4642857142857143,30 -Cc1cccc2c1c1cc3ccccc3cc1cc2,,1,0.10434257201886718,0.7956574279811328,0.9,42 -OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.045340891318575965,0.9546591086814241,1.0,20 -Clc1cccc(c1)C(=O)O,,0,0.7777777777777778,0.0,0.7777777777777778,6 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,,1,0.036968109254492405,0.9630318907455077,1.0,52 -OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],,0,0.8571428571428571,0.0,0.8571428571428571,2 -O=NN1CCC[C@@H](C1)C,,1,0.0,0.5555555555555556,0.5555555555555556,56 -COC(=O)c1oc(c(c1Cl)Cl)N,,1,0.25517229631538096,0.344827703684619,0.6,8 -CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,,1,0.0,1.0,1.0,12 -C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,,0,1.0,0.0,1.0,9 -[O-][N+](=O)c1ccc2c(c1)snc2Cl,,1,0.0,0.7333333333333333,0.7333333333333333,3 -NNC(=O)N,,0,0.17869415807560138,0.15463917525773196,0.3333333333333333,4 -OCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.4384890559631359,0.5615109440368642,1.0,15 -Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,,1,0.07900908247629443,0.32839832493111293,0.4074074074074074,46 -ClCCOC(=O)C=C,,0,0.4666614513098952,0.0888941042456603,0.5555555555555556,25 -c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,,1,0.0,1.0,1.0,26 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,,1,0.1924532641425258,0.2781349711515918,0.47058823529411764,58 -C=CCc1ccc(c(c1)O)O,,0,0.75,0.0,0.75,4 -CC(=O)OC(=O)C,,0,0.3492981007431874,0.07927332782824112,0.42857142857142855,8 -CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,,1,0.3658126837463251,0.634187316253675,1.0,9 -OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,,0,0.8605089538171536,0.13949104618284638,1.0,5 -C1CCC(CC1)NC1CCCCC1,,0,0.3333333333333333,0.0,0.3333333333333333,9 -CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,,0,0.6538461538461539,0.0,0.6538461538461539,3 -Cc1ccc2c(c1)cccc2C,,1,0.19083995180564697,0.7091600481943531,0.9,48 -O=Nc1c(O)ccc2c1cccc2,,1,0.18915530140709985,0.3108446985929001,0.5,221 -BrC1=C(Br)C(=O)OC1,,1,0.0,0.3076923076923077,0.3076923076923077,3 -CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,,0,0.7857142857142857,0.0,0.7857142857142857,11 -N#CC1=C(SCCS1)C#N,,,,,0.14285714285714285,0 -ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,,1,0.0,0.5,0.5,2 -O=NN1C[C@H](C)C(=O)NC1=O,,1,0.0,0.5,0.5,15 -O=C1NS(=O)(=O)c2c1cccc2,,0,0.5423348147105871,0.029093756717984233,0.5714285714285714,17 -OC(=O)C(c1cccc(c1)Oc1ccccc1)O,,0,0.26783520270766076,0.16073622586376776,0.42857142857142855,47 -CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,,0,1.0,0.0,1.0,3 -n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.16666666666666669,0.8333333333333334,1.0,6 -CN(CCCN1c2ccccc2CCc2c1cccc2)C,,0,0.38272174406916204,0.21727825593083785,0.6,28 -O=Nc1n(C)cnc1c1ccccc1,,1,0.049694054830927606,0.4503059451690724,0.5,19 -Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,11 -CC(=O)Nc1ccc2c(c1)nccc2,,1,0.23374726077428784,0.5662527392257123,0.8,3 -CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,,0,0.5714285714285714,0.0,0.5714285714285714,2 -CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,,1,0.16810121670233413,0.2864442378431204,0.45454545454545453,37 -COc1ccccc1N=Nc1c(O)ccc2c1cccc2,,1,0.27389654853335804,0.7261034514666419,1.0,12 -N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,,1,0.16901193616831184,0.24275276971404106,0.4117647058823529,41 -O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,,0,0.6526909155639945,0.24730908443600547,0.9,10 -OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],,1,0.0,0.9230769230769231,0.9230769230769231,9 -Cl/C=C(\SCc1ccccc1)/Cl,,1,0.14468503937007873,0.25531496062992126,0.4,8 -CC(OS(=O)(=O)C)C,,1,0.0,0.5555555555555556,0.5555555555555556,2 -Fc1cccc2c1ccc1c2nccc1,,1,0.06286819112202258,0.7832856550318236,0.8461538461538461,13 -O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,,,,,0.2,0 -CCc1cc(cc(c1N)CC)c1ccccc1,,1,0.14395988177278027,0.4560401182272197,0.6,280 -C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,,0,0.24250474383301712,0.05161290322580646,0.29411764705882354,5 -C1CC[C@H]2[C@@H](C1)O2,,0,1.0,0.0,1.0,7 -OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,,1,0.1765928417230004,0.6469365700417055,0.8235294117647058,11 -Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,,0,1.0,0.0,1.0,2 -C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.17652250661959398,0.823477493380406,1.0,10 -OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O,,0,0.8888888888888888,0.0,0.8888888888888888,3 -CCCc1ccc2c(c1)OCO2,,0,0.26193960464117605,0.16663182393025244,0.42857142857142855,50 -Clc1cc(Cl)c(cc1O)Cl,,0,0.7142857142857143,0.0,0.7142857142857143,4 -[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,,1,0.0,0.7272727272727273,0.7272727272727273,7 -CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,,0,0.656310786607375,0.0659114356148472,0.7222222222222222,17 -Nc1sc2c(n1)cc(c(c2)Cl)Cl,,1,0.20720832468908856,0.25433013684937306,0.46153846153846156,9 -Cc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.2162820040420282,0.4503846626246385,0.6666666666666666,6 -COc1ccc2c(c1)[nH]c1c2CCN=C1C,,1,0.4142963018563447,0.4745925870325442,0.8888888888888888,18 -ONc1cc[n+](c2c1cccc2)[O-],,1,0.17482528714655338,0.3251747128534466,0.5,19 -Cn1cnc2c1c(=O)n(C)c(=O)n2C,,0,0.6,0.0,0.6,2 -CCCCNc1snc2c1cccc2,,0,0.9285714285714285,0.0,0.9285714285714286,7 -Oc1ccc2c(c1N=Nc1ccccc1)cccc2,,0,0.5779183358839566,0.42208166411604336,1.0,28 -O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.4471082284161604,0.05289177158383954,0.5,65 -CCCCCCNCCCCCC,,0,1.0,0.0,1.0,3 -Nc1ccc2c(c1)cc1c([n+]2C)cccc1,,1,0.0,0.9230769230769231,0.9230769230769231,14 -CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,,0,0.20494018226860156,0.07092188669691567,0.27586206896551724,11 -O=C1c2ccccc2C(=O)C1(O)O,,0,0.2232269723879929,0.0844653353043148,0.3076923076923077,10 -OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,,0,1.0,0.0,1.0,10 -O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,,1,0.18103817445103634,0.546234552821691,0.7272727272727273,45 -CC(O)(C)C,,,,,0.2,0 -OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,,1,0.05989966059440569,0.9401003394055943,1.0,34 -OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,,1,0.13486508288184176,0.22877128075452186,0.36363636363636365,19 -CC(=O)NN,,0,0.16693418940609953,0.1187800963081862,0.2857142857142857,7 -C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,,0,1.0,0.0,1.0,19 -ClCC(F)(F)F,,,,,0.16666666666666666,0 -COP(=O)(OC)OC,,0,0.4366197183098592,0.06338028169014084,0.5,6 -N#N=NCC(C(C(C(C(=O)O)O)O)O)O,,1,0.11007258105028542,0.48992741894971453,0.6,22 -CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,,1,0.16759265673709733,0.4724073432629026,0.64,4 -CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,,1,0.34302278221568605,0.3653105511176474,0.7083333333333334,22 -CC(CN(CC(C)C)N)C,,0,0.2857142857142857,0.0,0.2857142857142857,5 -c1ccc2c(c1)ccc1c2c2CCCc2cc1,,0,0.3403361344537815,0.3025210084033613,0.6428571428571429,2 -O=Cc1ccc(cc1)C,,0,0.2840082688186428,0.2159917311813572,0.5,132 -[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,,0,0.5714285714285715,0.4285714285714286,1.0,3 -OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,,1,0.1806372619566878,0.6375445562251305,0.8181818181818182,12 -NC(=O)N=NC(=O)N,,0,0.5,0.5,1.0,2 -C=CC1CC2CC1C=C2,,0,1.0,0.0,1.0,3 -C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,,0,0.5742697614114048,0.3886932015515581,0.9629629629629629,9 -COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,0,0.3320158102766798,0.30434782608695654,0.6363636363636364,4 -Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.75,0.0,0.75,2 -Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,,0,0.5936953557391513,0.26344750140370576,0.8571428571428571,3 -OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.25,0.25,2 -C/C=C/c1cccc(c1OC)OC,,0,0.5384615384615384,0.0,0.5384615384615384,3 -Nc1sc2c(n1)C1CCCNC1CC2,,,,,0.16,0 -COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,,,,,1.0,1 -Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.14195990880418394,0.858040091195816,1.0,55 -CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,,,,,0.14285714285714285,0 -OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O,,1,0.08079956493072049,0.3992004350692795,0.48,34 -[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.6363636363636364,0.0,0.6363636363636364,7 -CCC(=O)O,,0,0.7306772157860036,0.06932278421399643,0.8,31 -COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,,,,,0.19230769230769232,0 -CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,,1,0.19384392535249328,0.44251971101114307,0.6363636363636364,29 -Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,,1,0.39725250362884224,0.4694141630378245,0.8666666666666667,8 -OCCc1cc(N)cc(c1N)[N+](=O)[O-],,1,0.24540465197316844,0.35459534802683157,0.6,5 -N#CC(C(C#N)(C)C)(C)C,,,,,0.16666666666666666,0 -C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],,,,,0.13636363636363635,0 +O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,,1,0.0,1.0,1.0,3 +C=CCOC(=O)COCCC(C)C,,0,0.3360675260639743,0.06393247393602575,0.4,8 +O=C1NCNC(=O)N1,,,,,0.2,0 +CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C,,0,1.0,0.0,1.0,3 +[O-][N+](=O)c1cccc2c1c(C)ccc2,,1,0.05109201123809575,0.6631937030476186,0.7142857142857143,28 +CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,1.0,0.0,1.0,7 +BrCCCCCCCC(=O)O,,0,0.5754659776771128,0.04953402232288719,0.625,41 +Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,,1,0.23915187889481954,0.624484484741544,0.8636363636363636,8 +C#CCOCC[n+]1ccccc1/C=N/O,,0,0.3333333333333333,0.0,0.3333333333333333,4 +CCOc1cccc(c1)[N+](=O)[O-],,1,0.13975155279503107,0.6935817805383023,0.8333333333333334,6 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,,0,0.1354331354147292,0.09533609535450159,0.23076923076923078,12 +Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.03336562011211319,0.784816198069705,0.8181818181818182,44 +CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,,0,0.255480756656565,0.044519243343434975,0.3,6 +CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,,0,0.967741935483871,0.0,0.967741935483871,3 +O=C=Nc1cccc2c1cccc2N=C=O,,1,0.13750514273007905,0.31704031181537556,0.45454545454545453,32 +Oc1nc2c(o1)cccc2,,0,0.38461538461538464,0.0,0.38461538461538464,7 +OC(=O)[C@@H](CCl)Cl,,0,0.8718861209964411,0.1281138790035587,1.0,5 +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,,1,0.13386485797094713,0.6161351420290528,0.75,11 +[Cu].[Cu].O,,0,0.2983050847457627,0.10169491525423728,0.4,3 +c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,,1,0.0,0.8333333333333334,0.8333333333333334,11 +COc1ccc(ccc1=O)[N+](=O)[O-],,1,0.1951219512195122,0.42026266416510316,0.6153846153846154,3 +O=NN(C(=O)c1ccccc1)C,,1,0.10768034121769354,0.2559560224186701,0.36363636363636365,25 +CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,,0,0.20607402967060165,0.1400798164832445,0.34615384615384615,22 +Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.3814553990610328,0.5074334898278561,0.8888888888888888,9 +Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,,1,0.07874354086725316,0.5683152826621586,0.6470588235294118,146 +[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,,1,0.15279388734335334,0.5138727793233133,0.6666666666666666,381 +ClCCN(P1(=O)OCCCN1CCCl)CCCl,,1,0.0,1.0,1.0,3 +C=CCc1ccccc1OC[C@@H](CNC(C)C)O,,0,1.0,0.0,1.0,4 +C(C1OC1)CC1OC1,,0,0.6896551724137931,0.3103448275862069,1.0,9 +N#Cc1ccc(cc1)C,,0,0.42744999182356225,0.35032778595421543,0.7777777777777778,122 +OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,,1,0.0,1.0,1.0,2 +Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.625,0.0,0.625,2 +OCCN(C)C,,0,0.48641827862967146,0.18024838803699517,0.6666666666666666,21 +[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.057463098902833694,0.5258702344304996,0.5833333333333334,10 +Nc1ccc(cc1)F,,1,0.13205664058789962,0.423498914967656,0.5555555555555556,167 +Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,,1,0.11955036287776041,0.6929496371222397,0.8125,6 +IC(I)I,,,,,0.0,0 +Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],,1,0.3203703040931487,0.47962969590685134,0.8,8 +c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,0.8333333333333334,0.8333333333333334,26 +CC(=C)C(=O)O,,0,0.2695035460992908,0.06382978723404255,0.3333333333333333,5 +CC(=O)CCl,,0,0.3337730870712401,0.1662269129287599,0.5,11 +OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,,,,,0.7894736842105263,1 +Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,,1,0.10597484886318748,0.4178346749463364,0.5238095238095238,119 +BrC(C(Br)(Br)Br)Br,,,,,0.16666666666666666,0 +OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,,0,0.9090909090909091,0.0,0.9090909090909091,6 +CC1=CC(=O)C(=CC1=O)C,,0,0.7142857142857143,0.0,0.7142857142857143,2 +NC(=O)O[C@H]1CO1,,1,0.0,1.0,1.0,2 +O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,,1,0.0,0.7,0.7,3 +ONc1cc(C)ccc1C,,1,0.0,0.7,0.7,3 +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,,1,0.0,0.6956521739130435,0.6956521739130435,2 +OCCOc1ccccc1,,0,0.24100237249019885,0.15899762750980115,0.4,45 [O-][N+](=O)c1nccn1C[C@H](COC)O,,1,0.0,0.4375,0.4375,3 -Oc1ncnc(c1)O,,0,0.3,0.0,0.3,3 -COc1cccc(c1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333334,0.8333333333333334,7 -OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,,1,0.26893460521779106,0.4128835766003907,0.6818181818181818,5 -CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,,0,1.0,0.0,1.0,5 -Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.14522077341123563,0.8547792265887645,1.0,33 -NNc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,3 -Nc1cccc2c1c(N)c1c(n2)cccc1,,1,0.0,0.7272727272727273,0.7272727272727273,9 -CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,6 -Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,,1,0.06642603886835359,0.6669072944649798,0.7333333333333333,10 -Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,,1,0.0,0.6153846153846154,0.6153846153846154,5 -c1ccc2c(n1)c1CCC3C(c1cc2)O3,,1,0.17378048780487806,0.5762195121951219,0.75,4 -CC(CC1NC(=O)CNC1=O)C,,0,1.0,0.0,1.0,15 -CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,,0,1.0,0.0,1.0,2 -OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,,0,0.7727272727272727,0.0,0.7727272727272727,2 -OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,,0,0.7264397610729179,0.2735602389270822,1.0,6 -[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,,1,0.19566736547868624,0.47099930118798033,0.6666666666666666,8 -Brc1cc(Br)c(c(c1)Br)O,,0,0.4444444444444444,0.0,0.4444444444444444,10 -CC(=O)c1cccc2c1OC1(C2(C)OO1)C,,1,0.22054639838669005,0.3350091571688656,0.5555555555555556,25 -[O-][N+](=O)OCCN([N+](=O)[O-])C,,1,0.1660447636210165,0.39645523637898344,0.5625,6 -CCC(OC)(C)C,,0,0.33828639648666514,0.09028503208476346,0.42857142857142855,15 -OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,3 -CCCCC/C(=C\c1ccccc1)/C=O,,0,0.8749720638070713,0.1250279361929288,1.0,79 -c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,,1,0.20189321106345215,0.7981067889365479,1.0,23 -COc1ccc(cc1)C[C@@H]1OC1,,1,0.0,1.0,1.0,9 -OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,,0,0.4203450432105693,0.07965495678943064,0.5,13 -NC(C(=O)O)Cc1ccccc1,,0,0.6607929515418501,0.3392070484581498,1.0,5 -OC(=O)Cc1cccc2c1cccc2,,1,0.18412093430486262,0.7158790656951374,0.9,443 -ClCCCCN(COC(=O)C)N=O,,1,0.0,0.7857142857142857,0.7857142857142857,3 -ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.16548670056288117,0.5011799661037855,0.6666666666666666,11 -N[C@@H](C(=O)O)CS,,0,0.23154120953940613,0.2129032349050383,0.4444444444444444,62 -C/C=C\C=C/C(=O)O,,0,0.875,0.0,0.875,2 -OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],,1,0.07616975416296957,0.36827469028147486,0.4444444444444444,11 -Cc1ccccc1O,,0,0.5784370477568741,0.1215629522431259,0.7,6 -CCC(=C)C=O,,1,0.20025031289111386,0.24419413155333053,0.4444444444444444,6 -O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O,,0,0.2436427700003121,0.14766157782577488,0.391304347826087,10 -COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],,1,0.06932215050087935,0.4806778494991206,0.55,139 -Oc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,6 -C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,,1,0.0,0.6190476190476191,0.6190476190476191,3 -ONC(=O)CNC(=O)c1ccccc1,,0,0.21317930838176846,0.17143607623361615,0.38461538461538464,19 -Cc1ccc(cc1)S(=O)(=O)OCC1OC1,,1,0.25339366515837103,0.746606334841629,1.0,3 -CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,,0,0.7552618697993148,0.24473813020068524,1.0,6 -OC(=O)C1CSSC(C(=O)N1)(C)C,,0,0.31205602956538275,0.1546106371012839,0.4666666666666667,12 -N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],,1,0.0,0.35714285714285715,0.35714285714285715,4 -OC(=O)c1ccc(cc1N)[N+](=O)[O-],,1,0.0,0.7692307692307693,0.7692307692307693,5 -[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,,1,0.0,0.8260869565217391,0.8260869565217391,2 -Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,,1,0.08560286646385563,0.9143971335361443,1.0,46 -O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,,0,0.32258064516129037,0.0,0.3225806451612903,3 -[O-][N+](=O)c1cc(C)c2c(c1)cccc2,,1,0.043182979493469296,0.7425313062208164,0.7857142857142857,17 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7142857142857143,0.7142857142857143,16 -Oc1cc(O)c2c(c1)oc(=O)cc2C,,0,0.625,0.0,0.625,2 -CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,,1,0.3706813746170295,0.44181862538297045,0.8125,21 -CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,,0,0.8205521472392638,0.1794478527607362,1.0,5 -Oc1ccc(cc1)c1ccccc1,,1,0.31311130853069274,0.5440315486121643,0.8571428571428571,20 -C[C@@H](c1ccccc1)CCc1ccccc1,,0,0.2533322820762873,0.19111216236815715,0.4444444444444444,50 +C1CCCC2C(CC1)O2,,0,0.8360655737704918,0.1639344262295082,1.0,7 +C1CCSCS1,,,,,0.09090909090909091,0 +NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,,0,0.4511293457841345,0.15601351135872266,0.6071428571428571,21 +OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,,0,0.6000000000000001,0.4,1.0,2 +Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.05270046844860842,0.9472995315513915,1.0,54 +c1ccc2c(n1)c1ncccc1cc2,,1,0.37768412667831275,0.47945873046454435,0.8571428571428571,5 +ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,,0,0.7142857142857143,0.0,0.7142857142857143,4 +[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,,1,0.09242570318983163,0.7742409634768351,0.8666666666666667,27 +OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,,1,0.08560859608948387,0.5143914039105161,0.6,10 +Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,,0,0.5384615384615384,0.0,0.5384615384615384,2 +C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,,0,0.7055359177070915,0.29446408229290855,1.0,54 +ClC(Br)(Cl)Cl,,,,,0.0,0 +Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,,0,0.5683157851621885,0.4316842148378115,1.0,13 +O=NN(c1ccccc1)COC(=O)C,,1,0.12473572821512313,0.2598796564002615,0.38461538461538464,22 +CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,,,,,0.2222222222222222,1 +OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.4637256454934262,0.3696076878399071,0.8333333333333334,3 +OC(c1ccccc1)CN=N#N,,1,0.15497270024115659,0.22964268437422805,0.38461538461538464,28 +CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,,1,0.33138401559454195,0.6686159844054581,1.0,6 +CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,,0,0.15857616393715945,0.12713812177712627,0.2857142857142857,11 +BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,,1,0.19626168224299065,0.5037383177570093,0.7,3 +CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC,,,,,0.14285714285714285,0 +[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.10332549203546543,0.6694017806918073,0.7727272727272727,8 +C1CCCC1,,0,0.9178082191780822,0.08219178082191782,1.0,19 +Cc1c(C)cccc1O,,0,0.6666666666666666,0.0,0.6666666666666666,3 +CCC(CO)(CO)CO,,0,0.24364840902866483,0.08968492430466844,0.3333333333333333,18 +CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,,0,0.3403899520941977,0.2683057000797154,0.6086956521739131,5 +Clc1c(Cl)ccc(c1Cl)Cl,,0,0.8,0.0,0.8,3 +Oc1ccc(c(c1)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3 ClC(C(=O)C(Cl)Cl)Cl,,1,0.0,0.5,0.5,2 -[O-][N+](=O)NC(=N)N(N=O)CCCC,,1,0.0,0.9285714285714286,0.9285714285714286,6 -C/C=N/N(C=O)C,,,,,0.3,1 -ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,,1,0.08732212160413971,0.5376778783958602,0.625,6 -COCCOC(=O)c1ccccc1C(=O)OCCOC,,0,0.44669472041653824,0.053305279583461714,0.5,54 -C[C@@]1(CO1)C=C,,0,0.5577689243027888,0.4422310756972111,1.0,6 -ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,,,,,0.3333333333333333,1 -OC/C=C(/CCC=C(C)C)\C,,0,1.0,0.0,1.0,3 -O=C1c2cc3ccccc3cc2-c2c1cccc2,,0,0.6414924567349509,0.08578027053777632,0.7272727272727273,9 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,,1,0.13189565881716298,0.13281022353577823,0.2647058823529412,8 -[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],,1,0.02668663625842467,0.9733133637415753,1.0,61 -c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,,1,0.0,1.0,1.0,28 -CC(=O)CCl,,0,0.3372093023255814,0.16279069767441862,0.5,11 -O=C/C=C/c1ccccc1,,1,0.2608695652173913,0.7391304347826088,1.0,3 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,,0,0.2242617119149673,0.17573828808503275,0.4,23 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,,0,0.17939010271924144,0.10632418299504427,0.2857142857142857,13 -C/C(=C/C)/C#N,,0,1.0,0.0,1.0,2 -OCC1OC(OC23CC(C(=O)C3C(C3(C(=C2)C)CC3)(C)O)C)C(C(C1O)O)O,,1,0.37606692113558043,0.6239330788644195,1.0,11 -CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,,0,0.5238095238095238,0.0,0.5238095238095238,2 -O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.6071428571428571,0.0,0.6071428571428571,2 -C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,,1,0.23647333592837683,0.4063838069287661,0.6428571428571429,3 -OCc1ccc(cc1)NS(=O)(=O)N(C)C,,0,0.34152960690809453,0.08704182166333405,0.42857142857142855,25 -CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.3333333333333333,0.3333333333333333,52 -Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.23886206160125287,0.07692741208295761,0.3157894736842105,8 -COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,,0,0.46374795896303384,0.12448733515461324,0.5882352941176471,26 -c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,,1,0.09206580760191263,0.9079341923980874,1.0,52 -COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,,0,1.0,0.0,1.0,3 -Cc1c(NC)ccc2c1nccn2,,1,0.0,0.6666666666666666,0.6666666666666666,5 -ClCCCl,,,,,0.25,1 -N#C[C@@H]1COCC[N@]1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.0776724987024027,0.9223275012975973,1.0,20 -CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,,1,0.0,1.0,1.0,2 -ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,,1,0.21532709977358164,0.5346729002264183,0.75,9 -CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.13382533825338253,0.39950799507995083,0.5333333333333333,4 -CN(C=O)N,,,,,0.14285714285714285,0 -IC(I)I,,,,,0.0,0 -O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,,0,0.4338547014583335,0.030431012827380775,0.4642857142857143,30 -O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,,0,1.0,0.0,1.0,5 -O=CN(C)C,,,,,0.2,0 -CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,,0,0.3940914957693962,0.2374874515990248,0.631578947368421,3 -COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9473684210526314,0.9473684210526315,9 -CCCN(c1snc2c1cccc2)C(=O)CCCl,,1,0.3441593396734254,0.3926827655897324,0.7368421052631579,4 -CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,,0,0.6224557775170663,0.15027149521020644,0.7727272727272727,9 -O=NN(Cc1cccc(c1)C#N)C,,1,0.29111734874305867,0.32426726664155675,0.6153846153846154,36 -O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,10 -[O-][N+](=O)c1ccc(c2c1cccc2)C,,1,0.03508349527920616,0.9649165047207939,1.0,30 -OC/C(=C(/CO)\Br)/Br,,,,,0.14285714285714285,0 -Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,,0,0.6571939377695736,0.34280606223042637,1.0,13 -CN(/N=N/c1ccc(cc1)Cl)C,,1,0.0,1.0,1.0,2 -CC(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.6109868613346832,0.24615599580817404,0.8571428571428571,7 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,,0,0.3812516967488673,0.08303401753684707,0.4642857142857143,29 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,,0,0.3676652682557321,0.025191874601410782,0.39285714285714285,12 -ClCCN(c1ccc2c(c1)cccc2)CCCl,,1,0.10371059740285184,0.3578278641356097,0.46153846153846156,224 -CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,,1,0.0,0.875,0.875,12 -OCC(=O)N(c1ccc(cc1)Cl)O,,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2 -CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,,1,0.2026396685049234,0.4223603314950766,0.625,98 -BrCC1=C(Cl)C(=O)OC1,,1,0.0,0.5,0.5,16 -COC(=O)c1ccccc1C(=O)OC,,0,0.5277777777777778,0.2222222222222222,0.75,3 -[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,,0,0.5625,0.0,0.5625,2 -CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)[N@@]2N1C(=O)c2c(C1=O)cccc2)C)C,,0,0.5297660060414189,0.4702339939585811,1.0,27 -CCNc1nc(NC(C)C)nc(n1)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,7 -CC(=O)N(c1snc2c1cccc2)C,,0,0.41373890532544383,0.2737610946745562,0.6875,5 -Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,,1,0.2236734979717244,0.2308719565737301,0.45454545454545453,56 -O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.11467684331149026,0.8853231566885097,1.0,33 -Nc1ccc(c(c1)N)O,,1,0.12621916236374067,0.540447504302926,0.6666666666666666,5 -OCC(C(C(C(C=O)O)O)O)O,,0,0.2887424800992944,0.21125751990070568,0.5,24 -Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,,0,0.7272727272727273,0.0,0.7272727272727273,5 -O=Cc1ccco1,,0,0.27450785610451117,0.12549214389548888,0.4,10 -OCC#C,,,,,0.4,1 -COc1cc(C=O)ccc1OC,,0,0.8181818181818182,0.0,0.8181818181818182,4 -Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,,1,0.1395230847285642,0.4160324708269914,0.5555555555555556,4 -N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,,0,0.9473684210526315,0.0,0.9473684210526315,3 +ONc1nc2[nH]c3c(c2cc1C)cccc3,,1,0.05683589154517331,0.364216740033774,0.42105263157894735,85 +Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,,0,0.2110921907351897,0.07923038990997164,0.2903225806451613,14 +Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,,0,0.375,0.0,0.375,8 +Ic1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,5 +O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,,0,0.65,0.0,0.65,2 +CC(=O)N1CNC(=O)N(C1=O)C(=O)C,,,,,0.17647058823529413,0 +Cn1c(N)nc2c1c1cccnc1cc2,,1,0.0,0.7500000000000001,0.75,6 +Nc1cnc2c(c1C)nc1n2cccc1C,,1,0.0,0.6842105263157895,0.6842105263157895,2 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,,1,0.2044713398256127,0.3249404248802697,0.5294117647058824,16 +C/C=C/1\C[C@H]2C[C@@H]1C=C2,,,,,0.16666666666666666,0 +CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,,1,0.0,0.5555555555555556,0.5555555555555556,5 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,,1,0.18725461207173622,0.6127453879282638,0.8,10 +Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.4821428571428571,0.375,0.8571428571428571,2 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,,1,0.0,0.7368421052631579,0.7368421052631579,9 +ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.0,0.5833333333333334,0.5833333333333334,7 +OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.38461538461538464,0.0,0.38461538461538464,7 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,,1,0.06981359527480623,0.6524086269474161,0.7222222222222222,19 +COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,,1,0.0,0.7333333333333333,0.7333333333333333,4 +Fc1ccc(c2c1ccc1c2nccc1)F,,1,0.0,0.7692307692307693,0.7692307692307693,4 +O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,,0,0.3495441687756312,0.03140821217674972,0.38095238095238093,12 +Nc1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.06370684258679636,0.8112931574132037,0.875,12 +C/C=C/c1ccc2c(c1)OCO2,,0,0.5714285714285714,0.0,0.5714285714285714,2 +ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,,1,0.0,0.8823529411764706,0.8823529411764706,10 +ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.02986352577556412,0.8034698075577692,0.8333333333333334,29 +CC1=Nc2c(C1(C)C)cccc2,,,,,0.19047619047619047,0 +Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,11 +OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],,0,0.6330439332861605,0.3269560667138396,0.96,5 +O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.8374127941350361,0.16258720586496392,1.0,11 +c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,,1,0.09203660487190916,0.4534179405826363,0.5454545454545454,6 +FC(C1=C(C=N[N]1)C(=O)O)F,,,,,0.1,0 +OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7185398775956049,0.28146012240439516,1.0,17 +OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,,1,0.4714917653225369,0.47850823467746306,0.95,26 +CC12OOC2(C)c2c(O1)ccc1c2cccc1,,1,0.0,0.625,0.625,2 +CCCCCCC1OC1,,0,0.8448275862068965,0.15517241379310343,1.0,9 +OC(=O)c1c(N)cccc1N,,1,0.2690429825250476,0.39762368414161897,0.6666666666666666,148 +OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,,0,0.7037037037037037,0.0,0.7037037037037037,2 +CC([N+](=O)[O-])C,,0,0.28862233463952924,0.21137766536047078,0.5,18 +CCCCCNc1snc2c1cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5 +O=NN(Cc1cccc(c1)C(F)(F)F)C,,1,0.0,0.6666666666666666,0.6666666666666666,2 +[O-][n+]1cccc2c1C=CC1C2O1,,0,0.3274229424849063,0.20591039084842708,0.5333333333333333,5 +O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,,1,0.0,1.0,1.0,2 +O=Nc1ccc2c(c1)cccc2,,1,0.0,1.0,1.0,5 +Cc1ccc(cc1)C[C@@H]1OC1,,1,0.0,1.0,1.0,9 +CNC(=O)Nc1ccc(cc1)C(C)C,,0,0.6153846153846154,0.0,0.6153846153846154,2 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,,1,0.0,0.75,0.75,16 O/N=C/C=N/O,,,,,0.2,0 -CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,,0,0.3590334610897307,0.15948505742878774,0.5185185185185185,9 -O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,,0,0.8546129577570364,0.14538704224296373,1.0,25 -[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,,1,0.10483122286419692,0.395168777135803,0.5,183 -CCCCCCCCCCCCN(N=O)C,,1,0.0,0.8888888888888888,0.8888888888888888,5 -N#CC1(O)CCCCC1,,,,,0.375,1 -c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,,0,1.0,0.0,1.0,2 -CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,,0,0.44703603702749084,0.02915443916298534,0.47619047619047616,39 -CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,,0,0.5294117647058824,0.0,0.5294117647058824,2 -CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,,0,0.47072785762487673,0.25654486964785056,0.7272727272727273,5 -CC(OOC(C)(C)C)(C)C,,0,0.40800000000000003,0.192,0.6,3 -CN(C(=O)NC)N=O,,1,0.1150931221115217,0.3849068778884783,0.5,30 -Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,,1,0.41996319735916426,0.5800368026408357,1.0,21 -ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,,1,0.12643300548348857,0.33510545605497305,0.46153846153846156,30 -CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,,0,0.4480517719209104,0.1352815614124229,0.5833333333333334,76 -CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C,,0,0.37452330185025207,0.12547669814974796,0.5,43 -Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,13 -Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-],,1,0.21975285366844952,0.7802471463315505,1.0,28 -c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,,1,0.1720226843100189,0.5552500429627084,0.7272727272727273,9 -[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,,1,0.1660586350331397,0.2954798265053219,0.46153846153846156,44 -CC(=C)C(Cl)C,,0,0.2857142857142857,0.0,0.2857142857142857,2 -O=C1NC(=O)C(=C(Cl)Cl)C1Cl,,1,0.0,0.46153846153846156,0.46153846153846156,2 -CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,,0,0.5882352941176471,0.0,0.5882352941176471,14 -O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,,0,0.2727272727272727,0.0,0.2727272727272727,3 -Cc1cccc(c1)O,,0,0.8,0.0,0.8,5 -CCCCC(CCCC)(CCC)S,,0,0.4612960084532777,0.03870399154672232,0.5,126 -COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,,1,0.19666304628104064,0.4555108667624376,0.6521739130434783,60 -O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,,1,0.3666666666666667,0.6333333333333333,1.0,2 -CCCCCCCCCCCCOS(=O)(=O)O.[Na+],,0,0.9,0.0,0.9,2 -CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,11 -Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],,0,0.5420664813645019,0.4079335186354981,0.95,105 -OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,1.0,1.0,6 -[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],,1,0.16208541881706814,0.8379145811829318,1.0,11 -CC(CC(=O)C)C,,0,0.3456153894301988,0.08295603914122973,0.42857142857142855,13 -CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,,0,0.4545454545454546,0.0,0.45454545454545453,2 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,,1,0.09675798761653408,0.18101979016124373,0.2777777777777778,20 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,,,,,0.3448275862068966,1 -NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0395366938251903,0.4310515414689273,0.47058823529411764,65 -COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,,1,0.0,0.7333333333333333,0.7333333333333333,4 -ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,,1,0.0,0.6363636363636364,0.6363636363636364,2 -Cc1ccc(cc1)C(N)C,,0,0.2213639700214134,0.20720745855001513,0.42857142857142855,99 -[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],,1,0.03420240970250683,0.9657975902974932,1.0,96 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,,0,0.372654975019598,0.09609502498040194,0.46875,13 -Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.894736842105263,0.0,0.8947368421052632,7 -CCOC[C@H]1CO1,,1,0.0,0.5714285714285714,0.5714285714285714,2 -COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,,1,0.06926125080379139,0.6366211021373851,0.7058823529411765,8 -ClC(=O)c1ccccc1C(=O)Cl,,1,0.0,0.7142857142857143,0.7142857142857143,2 +O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,,0,0.7857142857142857,0.0,0.7857142857142857,3 +OC(=O)c1ccccc1C(F)(F)F,,0,0.5833333333333334,0.0,0.5833333333333334,2 +CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.8461538461538463,0.8461538461538461,7 +OCc1ccc(cc1)O,,0,0.3654755328459189,0.1345244671540812,0.5,131 +N#Cc1ccc2c(c1)nc([nH]2)N,,0,0.24706635606794858,0.20747909847750595,0.45454545454545453,26 +COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,,1,0.19661489990156875,0.6833851000984312,0.88,6 +OCCCCN(N=O)C,,1,0.0,0.5833333333333334,0.5833333333333334,6 +O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,,1,0.0717620898335579,0.6782379101664421,0.75,10 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,,0,0.7777777777777778,0.0,0.7777777777777778,2 +Nc1cccc2c1nc1CCCCc1c2,,1,0.03932497568970578,0.3817276558892415,0.42105263157894735,49 +[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,,1,0.09971642614095955,0.5669502405257071,0.6666666666666666,553 +COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,,1,0.21172470560646503,0.788275294393535,1.0,6 +OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,,0,0.36287521704057973,0.0916702375048748,0.45454545454545453,10 +Clc1ccc(cc1)S(=O)O,,0,0.2741423634333011,0.10085763656669887,0.375,60 +CCNC(=S)NCC,,1,0.15384615384615383,0.34615384615384615,0.5,2 +COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,,1,0.13895198404076717,0.29854801595923286,0.4375,10 +OC1CCCCC1,,0,0.2546565305817779,0.07867680275155539,0.3333333333333333,29 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,,0,0.7879968366480185,0.21200316335198147,1.0,17 +CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,,0,0.8579176179579776,0.14208238204202242,1.0,6 +NCc1cccc(c1)CN,,0,0.42568032420063867,0.2409863424660279,0.6666666666666666,42 +Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,,1,0.11542320942169783,0.26552917153068306,0.38095238095238093,120 +CCN(N=O)CC,,1,0.0,0.625,0.625,3 +CC(CC(=O)Nc1ccc(cc1)O)O,,0,0.2671387597332571,0.23286124026674293,0.5,64 +Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,,1,0.34629098182450646,0.3870423515088268,0.7333333333333333,8 +COc1cccc(c1)N,,1,0.07706164931945557,0.7007161284583222,0.7777777777777778,9 +OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,,0,0.72,0.0,0.72,7 +O=Cc1c2ccccc2cc2c1cccc2,,1,0.10601025603210686,0.4394442894224386,0.5454545454545454,405 +CNc1c(C)cc2c(c1N)cccn2,,1,0.1237424432843625,0.46449285083328457,0.5882352941176471,67 +O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,,1,0.08665456561326766,0.5287300497713477,0.6153846153846154,143 +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,37 +CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,,1,0.13203200775945687,0.515026815769955,0.6470588235294118,5 +CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,,0,0.5833333333333334,0.0,0.5833333333333334,4 +c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,0.8333333333333334,0.8333333333333334,26 +CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,,1,0.21228658027918357,0.6058952379026346,0.8181818181818182,7 +ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,,0,0.5263157894736842,0.0,0.5263157894736842,2 +O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,,0,0.7304097083984213,0.0772825992938864,0.8076923076923077,44 +ClCCN(CCCl)C,,0,0.3741209563994374,0.29254571026722925,0.6666666666666666,8 +O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],,0,0.72,0.0,0.72,2 +CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,,0,0.5504913760899474,0.16950862391005256,0.72,5 +Nc1cccc(c1)C(F)(F)F,,0,0.5555555555555556,0.0,0.5555555555555556,4 +O=C1NS(=O)(=O)c2c1scc2,,0,0.25,0.0,0.25,4 +Cc1cc(C)nc(n1)Nc1ccccc1,,0,0.75,0.0,0.75,2 +c1ccccc1,,0,0.19587628865979378,0.1374570446735395,0.3333333333333333,31 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,,1,0.0,1.0,1.0,4 +CCCCCON=O,,1,0.0,0.875,0.875,2 +CCCCCCCCCCCCCCCCCC(=O)N,,0,1.0,0.0,1.0,3 +CC(=C)C=O,,1,0.16890315052508753,0.20609684947491247,0.375,8 +O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,,1,0.25019244487568565,0.3331408884576477,0.5833333333333334,19 +OC(=O)c1cc2ccccc2cc1O,,1,0.19311452876306803,0.30688547123693194,0.5,191 +CCc1ccc(cc1)[N+](=O)[O-],,1,0.23168624740843127,0.5183137525915688,0.75,6 +CCCCOCCOCCOCCCC,,0,0.7348517404383327,0.09848159289500073,0.8333333333333334,7 +CCCC/C=C/C=C/C=C/C=C/C=C/OC,,1,0.2383311427897415,0.3330974286388299,0.5714285714285714,5 +OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,,0,0.44277320799059927,0.3572267920094008,0.8,5 +CNC(=O)ONC(=O)NC,,0,0.3129018528933408,0.18709814710665917,0.5,11 +CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8947368421052633,0.8947368421052632,15 +C/C=C/c1ccc(cc1)OC,,0,0.5477707006369427,0.11889596602972398,0.6666666666666666,5 +CNC(=O)ON,,0,0.4403864835770735,0.41675637356578354,0.8571428571428571,9 +C=Cc1cccnc1,,0,0.3387100982628768,0.11583535628257781,0.45454545454545453,19 +[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],,0,0.43579680094786727,0.25170319905213273,0.6875,6 +BrCC(=C)Br,,,,,0.25,1 +CCN(c1ccc(cc1)N=Nc1cccnc1)CC,,0,0.6875,0.0,0.6875,4 +O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,,,,,1.0,1 +CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,,1,0.19197160366714164,0.5163617296661918,0.7083333333333334,16 +c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.15301543934883355,0.6651663788329847,0.8181818181818182,28 +Cc1c(C)c(Br)c(c(c1Br)Br)Br,,0,0.6666666666666666,0.0,0.6666666666666666,7 +Cc1cccc2c1nccc2,,1,0.0,0.6153846153846154,0.6153846153846154,2 +OC/C=C/c1ccccc1,,1,0.16777099144883142,0.21684439316655318,0.38461538461538464,21 +OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,,1,0.20349611921428903,0.6200332925504167,0.8235294117647058,9 +NCCc1c[nH]c2c1cccc2,,0,0.9166666666666666,0.0,0.9166666666666666,3 +[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],,1,0.02566323588224711,0.8910034307844195,0.9166666666666666,74 +Nc1ncnc2c1ncn2Cc1ccccc1,,1,0.0,0.6842105263157895,0.6842105263157895,6 +COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,,0,1.0,0.0,1.0,3 CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,,0,1.0,0.0,1.0,3 -O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,,0,0.6363636363636364,0.0,0.6363636363636364,4 +OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,,1,0.0,0.7,0.7,2 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.875,0.875,12 +O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,9 +COc1ccccc1[N+](=O)[O-],,1,0.18224429181362542,0.5677557081863747,0.75,8 +CSSC,,,,,0.0,0 +CC(CC(O)C)C,,0,0.220662100456621,0.079337899543379,0.3,17 +COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,,1,0.06719114899408872,0.2661421843392446,0.3333333333333333,45 +CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,,1,0.3412423796904117,0.4087576203095883,0.75,9 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,,1,0.07294086302185958,0.9270591369781405,1.0,22 +C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,,1,0.08672105882490667,0.6799456078417601,0.7666666666666667,15 +Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,,1,0.0,1.0,1.0,13 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,,0,0.6521739130434783,0.0,0.6521739130434783,2 +O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,,0,1.0,0.0,1.0,5 +[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],,1,0.03596953584820902,0.839030464151791,0.875,48 +CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,3 +[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],,0,1.0,0.0,1.0,3 +c1cccnc1,,1,0.3446564397582489,0.4053435602417511,0.75,85 +OC(=O)C(F)(F)F,,,,,0.16666666666666666,0 +OC1c2ccccc2Oc2c1cccc2,,0,0.23650470563458137,0.09682862769875197,0.3333333333333333,26 +CCCCO,,0,0.8333333333333334,0.0,0.8333333333333334,6 +ClC[Si](C=C)(C)C,,,,,0.1,0 +Cl[C@@H]1CO1,,,,,0.1111111111111111,0 +C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,,0,0.8572980775804595,0.14270192241954052,1.0,29 +CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,,0,0.4496731906160894,0.020915044678028197,0.47058823529411764,29 +OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,,1,0.13835419343152214,0.31619126111393236,0.45454545454545453,12 +CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,,1,0.0,0.9166666666666667,0.9166666666666666,7 +Clc1ccc(c(c1)Cl)N,,0,0.413625304136253,0.2530413625304136,0.6666666666666666,5 +O=C1C=C(C)C(=O)C(=C1)C,,0,0.5494149520967488,0.07558504790325114,0.625,5 +ClCC(CCl)(CCl)CCl,,,,,0.25,1 +OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,,0,0.38461538461538464,0.0,0.38461538461538464,11 +S=C1SSC2=NCCN12,,,,,0.16666666666666666,0 +Cc1ccc(c2c1n(C)c1c2cccc1)C,,1,0.0,0.6666666666666666,0.6666666666666666,3 +Cc1ccc(cc1)/N=N/NCc1ccccc1,,1,0.24895219805844557,0.3760478019415544,0.625,115 +CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C,,,,,1.0,1 +CCCCOC(=O)CCC,,0,0.7272727272727273,0.0,0.7272727272727273,8 +CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,,0,0.2714300553354392,0.049998516093132266,0.32142857142857145,35 +OC(=O)CC[C@@H](C(=O)O)N.O.N,,0,0.8,0.0,0.8,4 +CNC(=O)c1ccccc1,,1,0.19925774966020698,0.24518669478423746,0.4444444444444444,50 +c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.20758928571428575,0.7924107142857143,1.0,30 +NC(=O)NO,,0,0.30496108949416345,0.07003891050583658,0.375,5 +O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],,1,0.08059338944953663,0.4194066105504634,0.5,476 +Fc1cc(F)c2c(c1)nccc2,,1,0.14810792994214458,0.42332064148642684,0.5714285714285714,102 +CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,,0,0.8049892716904729,0.19501072830952712,1.0,8 +OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,,0,0.7098150782361309,0.2901849217638691,1.0,5 +Nc1nc(N)c2c(n1)nc[nH]2,,0,0.631578947368421,0.3684210526315789,1.0,2 +O=Cc1ccccc1Cl,,0,0.7,0.0,0.7,4 +NC(=O)/N=N/C(=O)N,,0,0.5,0.5,1.0,2 +CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,,0,0.9047619047619047,0.0,0.9047619047619048,4 +C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,,,,,0.16,0 +[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,,1,0.08972660259593597,0.41027339740406404,0.5,486 +O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,,0,0.8585827451243705,0.08259372546386475,0.9411764705882353,7 +CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,,1,0.0,1.0,1.0,2 +O=c1ccc2c(o1)c1ccoc1cc2,,1,0.30808908096051296,0.40619663332520123,0.7142857142857143,5 +Cc1cccc(c1)C(=O)Cl,,1,0.0,0.8,0.8,3 +CC(=C)C#N,,0,0.375,0.0,0.375,2 +Clc1ccc(cn1)Cl,,0,0.2514182488842092,0.13319713573117542,0.38461538461538464,9 +CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,,0,0.6,0.0,0.6,5 +O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,,1,0.10091648645865514,0.6683142827721141,0.7692307692307693,7 +OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,,0,1.0,0.0,1.0,3 +OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,,0,0.36523763219769917,0.13476236780230083,0.5,62 +N/N=C/1\N=NC=C2[C@H]1C=CC=C2,,1,0.0,1.0,1.0,2 +[O-][N+](=O)c1cccc2c1snc2Cl,,1,0.0,0.625,0.625,4 +Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,,1,0.41613316261203587,0.49295774647887325,0.9090909090909091,3 +O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,,1,0.0961200233644106,0.5856981584537713,0.6818181818181818,15 OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,,,,,1.0,1 -c1ccco1,,0,0.23524109959441186,0.050473186119873815,0.2857142857142857,5 -CCCC[C@H](CO)CC,,0,0.5714285714285714,0.0,0.5714285714285714,2 -C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,,0,0.7692307692307693,0.0,0.7692307692307693,2 -BrCCOC(=O)C(=O)OCCBr,,1,0.0,0.5555555555555556,0.5555555555555556,7 -Nc1cc(cc(c1O)Cl)[N+](=O)[O-],,1,0.0,0.9230769230769231,0.9230769230769231,4 -CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.7619047619047619,0.7619047619047619,22 -OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,2 -N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,,0,0.8423400551283912,0.1576599448716089,1.0,6 -OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.3192074344263798,0.6807925655736203,1.0,7 -[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,,1,0.0,0.8,0.8,5 -COC(=O)C1OC1c1ccccc1,,0,0.4735789668551563,0.1418056485294591,0.6153846153846154,38 -CCN(c1ccc(cc1)N=Nc1ccccc1)CC,,1,0.4178842781998831,0.582115721800117,1.0,6 -CC1=CC(O)C2CC1C2(C)C,,0,1.0,0.0,1.0,4 -Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,,0,0.5454545454545454,0.0,0.5454545454545454,2 -CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,,1,0.1468813190138721,0.353118680986128,0.5,88 -CCCOC(=O)c1cc(O)c(c(c1)O)O,,0,0.4940665154075684,0.07736205602100299,0.5714285714285714,30 -Cn1ncc(c(c1=O)Cl)N,,0,0.31868131868131866,0.14285714285714285,0.46153846153846156,3 -C1=Cc2c(C1)ccc1c2ccc2c1cccc2,,1,0.0,0.8333333333333335,0.8333333333333334,2 -C[C@H](COC[C@H](O)C)O,,0,0.3030710444381546,0.19692895556184548,0.5,18 -CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.5454545454545454,0.0,0.5454545454545454,2 -OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,,0,0.8816986855409505,0.11830131445904955,1.0,10 -[O-][N+](=O)[CH-]CCC,,,,,0.3333333333333333,1 -COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,,1,0.0,0.9090909090909091,0.9090909090909091,5 -CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,,0,0.2792173685474962,0.042211202881075265,0.32142857142857145,34 -O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,,0,0.25616485320533977,0.10747151043102386,0.36363636363636365,13 -OCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.1532873767696983,0.7356015121191906,0.8888888888888888,11 -COCCOC(=O)C=C,,0,0.7,0.0,0.7,4 -[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,,0,0.23092849283574549,0.10240484049758783,0.3333333333333333,10 -CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,8 -C[C@H]1CN1,,,,,0.3333333333333333,1 -COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,,0,0.5454545454545454,0.0,0.5454545454545454,3 -c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.09206580760191263,0.9079341923980874,1.0,52 -Oc1ccccc1c1nc2c(o1)cccc2,,0,0.6428571428571429,0.0,0.6428571428571429,4 -c1ccc(cc1)Cn1cncc1,,1,0.16966789399880594,0.23942301509210318,0.4090909090909091,9 -N1C(=O)/C(=N#N)/C=NC1=O,,,,,0.5384615384615384,1 -OC1=C(C)CCC1=O,,,,,0.23076923076923078,1 -Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,,0,0.3866350177691435,0.08558720445307878,0.4722222222222222,9 -CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,0.9629629629629629,0.0,0.9629629629629629,4 +OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,,1,0.0,0.8125,0.8125,2 +CC1OC(C)CN(C1)N=O,,1,0.0,1.0,1.0,2 +CCc1ccccc1N,,1,0.0,0.6666666666666666,0.6666666666666666,3 +O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,,1,0.0,0.6363636363636364,0.6363636363636364,3 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,,0,0.8333333333333334,0.0,0.8333333333333334,3 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,,0,0.6855924812551356,0.25885196318930886,0.9444444444444444,9 +N#CC(=Cc1ccccc1Cl)C#N,,0,0.2995395786459951,0.1290318499254334,0.42857142857142855,36 +[N-]=[N+]=NCCC(C(=O)O)N,,0,0.3178920636733823,0.2275624817811631,0.5454545454545454,37 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,,1,0.11426633348546054,0.8857336665145394,1.0,9 +OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.2627821248955093,0.7372178751044907,1.0,15 +OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,,0,0.6768446611552705,0.3231553388447294,1.0,46 +Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,,1,0.0,0.7407407407407407,0.7407407407407407,3 +c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,,1,0.0,1.0,1.0,5 +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,,1,0.0,0.9545454545454547,0.9545454545454546,7 +[O-]C(=O)Cc1cccc2c1cccc2.[Na+],,1,0.18307202988683072,0.7169279701131693,0.9,374 +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0,0.8275862068965517,0.8275862068965517,6 +CN(c1ccc(cc1)/C=C/c1ccccc1)C,,0,0.41628440366972475,0.20871559633027525,0.625,3 +CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],,0,0.6729282317611165,0.26040510157221686,0.9333333333333333,29 +OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,,1,0.06879997969539467,0.9312000203046054,1.0,17 +C[C@@H]1O[C@H]1c1ccccc1,,1,0.1971509504294267,0.3483035950251187,0.5454545454545454,39 +O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,,1,0.1888412017167382,0.8111587982832619,1.0,3 +O=CC[C@H](CCC=C(C)C)C,,0,1.0,0.0,1.0,7 +CC(OC(=O)C)C,,0,0.2519285164774096,0.20261693806804495,0.45454545454545453,32 +Clc1cccc2c1oc1c2cccc1,,1,0.3247863247863248,0.3418803418803419,0.6666666666666666,4 +OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,5 +c1ccc(cc1)CNc1ncnc2c1[nH]cn2,,0,1.0,0.0,1.0,2 +CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,10 +Fc1ccc2c(c1)nccc2,,1,0.0,0.75,0.75,4 +OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,,0,0.6050854222227723,0.3592002920629421,0.9642857142857143,5 +O=C(C(=C)C)OCCOC(=O)C(=C)C,,0,0.6707714083510262,0.10700636942675158,0.7777777777777778,13 +O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,,0,1.0,0.0,1.0,2 +CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,,1,0.0,0.6666666666666666,0.6666666666666666,6 +CN(C(=N)N(C)C)C,,,,,0.2,0 +OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,,0,0.8962632849959751,0.10373671500402487,1.0,10 +OCCCNP(=O)(N(CCCl)CCCl)O,,1,0.0,0.75,0.75,2 +CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,,0,0.5789473684210527,0.0,0.5789473684210527,4 +CC[n+]1c2ccccc2nc2c1cccc2,,1,0.12866327172597883,0.44276529970259254,0.5714285714285714,54 CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,,1,0.0,0.5384615384615384,0.5384615384615384,3 -OCCc1c[nH]c2c1cccc2CC,,0,0.2890697144549065,0.21093028554509355,0.5,44 +[O-][N+](=O)CCC,,0,0.3069657257453757,0.2485898298101799,0.5555555555555556,16 +CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,,0,0.7142857142857143,0.0,0.7142857142857143,3 +Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,,0,0.7391304347826086,0.0,0.7391304347826086,2 +CN(N=Nc1ccc(cc1)Cl)C,,1,0.0,1.0,1.0,2 +CCOC1=CC(=O)C(=CC1=O)NC(=O)C,,0,0.2777777777777778,0.0,0.2777777777777778,3 +Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,,1,0.09449140599147943,0.349953038452965,0.4444444444444444,90 +O=c1[nH][nH]c2c1cccc2,,0,0.27279967588047377,0.22720032411952626,0.5,46 +CCOC(=O)c1ccc(cc1)N(C=O)O,,0,0.3131086324615298,0.12439136753847019,0.4375,35 +C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,,1,0.0,0.9,0.9,6 +Oc1ccc2c(c1)cccc2O,,1,0.15794175451134537,0.6420582454886546,0.8,31 +Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,,1,0.0,0.8888888888888888,0.8888888888888888,2 +CC(O[P@@](=O)(F)C)C,,0,1.0,0.0,1.0,2 +O=C(c1ccccc1)/C=C/c1ccccc1,,0,0.6182770054098075,0.18172299459019256,0.8,15 +CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,,1,0.0,0.6333333333333333,0.6333333333333333,2 +COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,,0,0.7916666666666666,0.0,0.7916666666666666,2 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,,1,0.050790697674418614,0.7617093023255814,0.8125,18 +OCCP(=O)(O)O,,0,0.3333333333333333,0.0,0.3333333333333333,2 +ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,,1,0.0,0.9642857142857144,0.9642857142857143,8 +[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,,1,0.48387096774193555,0.5161290322580646,1.0,3 +N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,,1,0.08613515612073032,0.5454437912476907,0.631578947368421,22 +COc1ccc(cc1)CCC1OC1,,1,0.0,1.0,1.0,6 +Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,,0,0.9565217391304349,0.0,0.9565217391304348,3 +COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,1.0,1.0,9 +CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.011744203121309452,0.4382557968786906,0.45,33 +N#CCCC(=O)CCc1ccc(cc1)C(=O)O,,0,0.30770348856936236,0.042296511430637625,0.35,24 +C=CC(=O)c1ccc2c(c1)OCO2,,0,0.3421723510070865,0.08639907756434206,0.42857142857142855,33 +CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,,0,0.6197624536117381,0.3135708797215952,0.9333333333333333,12 +c1ccc2c(n1)c1c(cc2)CCC2C1O2,,1,0.44202531645569615,0.5579746835443038,1.0,4 +Clc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,5 +Oc1nc2NC(C(n2c(=O)n1)O)(C)C,,0,0.3157894736842105,0.0,0.3157894736842105,4 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,,0,0.41935483870967744,0.0,0.41935483870967744,18 +Clc1cc(Cl)c(c(c1)Cl)Cl,,0,0.8,0.0,0.8,3 +CCOc1ccc(cc1N)NC(=O)C,,1,0.23344559234513937,0.4332210743215273,0.6666666666666666,93 +Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.75,0.75,16 +NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,,0,0.46428571428571425,0.0,0.4642857142857143,8 +OCc1ccnc2c1cccc2,,1,0.29629629629629634,0.31908831908831914,0.6153846153846154,2 +ClCc1ccccn1,,0,0.3536246748315157,0.1463753251684843,0.5,22 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,,1,0.0409660633363501,0.95903393666365,1.0,86 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.08863091153267841,0.6613690884673216,0.75,8 +Oc1ncc(c(n1)O)F,,0,0.23528447286440404,0.1813821938022627,0.4166666666666667,4 +O=C=Nc1ccc(c(c1)N=C=O)C,,1,0.22746478873239437,0.27253521126760566,0.5,7 +O=C(N(C)C)Nc1ccc(cc1)C(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,3 +COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],,1,0.0,0.9642857142857142,0.9642857142857143,7 +BrCC(=O)Nc1ccc(cc1)C,,0,0.3320158102766798,0.30434782608695654,0.6363636363636364,2 +Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.028243100326071715,0.7899387178557465,0.8181818181818182,60 +SCC(C(=O)O)NC(=O)C(S)(C)C,,0,0.8093385214007781,0.19066147859922178,1.0,4 +C[n+]1c2ccccc2cc2c1cccc2.Cl,,1,0.0,0.888888888888889,0.8888888888888888,7 +Cc1ccc2c(c1)nn[nH]2,,1,0.2591422916114646,0.2863122538430808,0.5454545454545454,101 +OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,,0,0.33333333333333326,0.0,0.3333333333333333,6 +O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,,0,0.35714285714285715,0.0,0.35714285714285715,8 +CCOC(=O)CC(O)C,,0,0.33521446147925843,0.08145220518740826,0.4166666666666667,47 +ClC/C=C/Cl,,1,0.0,0.3333333333333333,0.3333333333333333,5 +C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,,0,0.2359882005899705,0.09734513274336283,0.3333333333333333,3 +CCCCCCC=O,,0,1.0,0.0,1.0,2 +CCNc1snc2c1cccc2,,0,0.6428571428571429,0.0,0.6428571428571429,6 +CC(c1ccc(cc1)C(C)(C)C)O,,0,0.43914149225683163,0.11641406329872393,0.5555555555555556,20 +O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],,1,0.19990027440025268,0.7286711541711759,0.9285714285714286,8 +Cc1cnc(c(n1)C)C,,0,0.3589743589743589,0.30769230769230765,0.6666666666666666,2 +O=NN1CN2CN(C1)CN(C2)N=O,,1,0.0,0.25,0.25,3 +O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.13259011828855288,0.7135637278652933,0.8461538461538461,375 +CCOc1ccc(cc1)NC(=O)C[C@H](O)C,,1,0.1983106607891507,0.23647194790650145,0.43478260869565216,45 +CCCCCCCCO,,0,0.9016393442622952,0.09836065573770492,1.0,6 +CCOC(C)(C)C,,0,0.23301420630018532,0.1419857936998147,0.375,12 +ClC/C=C\Cl,,1,0.0,0.3333333333333333,0.3333333333333333,5 +SC(=N/C=C/N=C(S)S)S,,,,,0.0,0 +O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,,0,0.4633299284984678,0.4366700715015322,0.9,12 +[O-][n+]1ccc(cc1)[N+](=O)[O-],,1,0.07220144549143766,0.3722429989530068,0.4444444444444444,327 +Clc1ccc(cc1N)C(F)(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,3 +COc1cc(ccc1N)[N+](=O)[O-],,1,0.09086372162659828,0.6783670476041709,0.7692307692307693,8 +O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,,1,0.19322374735383144,0.8067762526461686,1.0,277 +Nc1ccc2c(c1)c1ccccc1cc2,,1,0.13674769037581844,0.8632523096241815,1.0,20 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.0346243309290463,0.9653756690709537,1.0,95 +C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2 +ON1C(C)(C)CC(C1(C)C)C(=O)N,,0,0.8131147540983606,0.18688524590163935,1.0,7 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.08323346257784045,0.8056554263110484,0.8888888888888888,22 +O=C1C=CC(=O)c2c1cccc2,,1,0.27536706945571104,0.32463293054428893,0.6,61 +C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,,1,0.17008466842425468,0.26741533157574526,0.4375,7 +ICCc1ccccc1,,0,0.28213952395196396,0.26331502150258146,0.5454545454545454,64 +CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,,0,0.8683395902665676,0.13166040973343246,1.0,13 +COO,,,,,0.16666666666666666,0 +OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,,1,0.17718194675214174,0.20991482744140666,0.3870967741935484,17 +ClN1C2C1c1ccccc1-c1c2cccc1,,1,0.1633431124207915,0.8366568875792085,1.0,227 +CCCCCN(CCCCC)CCCCC,,0,0.8333333333333334,0.0,0.8333333333333334,3 +OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,,1,0.2136084223727418,0.2863915776272582,0.5,55 +Clc1cc(Cl)c(cc1Cl)Cl,,0,0.7500000000000001,0.0,0.75,2 +CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,0.6666666666666666,0.6666666666666666,11 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.1546404130147677,0.6453595869852323,0.8,10 +c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.1361232467233847,0.8638767532766153,1.0,53 +OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,,1,0.1534346707564469,0.8465653292435531,1.0,42 +O=C(c1ccccc1N)OC/C=C/c1ccccc1,,0,0.6666666666666666,0.0,0.6666666666666666,2 +O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,,1,0.0,0.7222222222222222,0.7222222222222222,13 +OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,7 +CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,,1,0.3201407211961302,0.6798592788038699,1.0,14 +OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,,1,0.1227402245222704,0.5994819976999518,0.7222222222222222,7 +CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,,1,0.0,0.7272727272727273,0.7272727272727273,2 +O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.14759684209590024,0.39785770335864507,0.5454545454545454,47 +BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.7058823529411765,0.7058823529411765,2 +Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,15 +NC(=N)NNc1ccc(cc1)N=NC(=S)N,,,,,0.19047619047619047,0 +CC(=O)OCN(N=O)CCCl,,1,0.0,0.6,0.6,2 +[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,,1,0.1543133428635262,0.30722511867493535,0.46153846153846156,45 +Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,,1,0.0,0.7368421052631579,0.7368421052631579,7 +O=C/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,6 +Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,,1,0.0,1.0,1.0,9 +C/C(=N/O)/C(=O)C,,0,0.8,0.2,1.0,2 +O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,,1,0.12282975970877072,0.22199782649812588,0.3448275862068966,34 +CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,,0,0.2222222222222222,0.0,0.2222222222222222,2 +O=Cc1ccc(c(c1)Cl)Cl,,0,0.7,0.0,0.7,3 +COC(=O)CCl,,0,0.31578058629698785,0.12866385814745654,0.4444444444444444,17 +Nc1nc(nc(n1)Cl)NC(C)(C)C,,0,0.6153846153846154,0.0,0.6153846153846154,5 +OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,,0,0.6190476190476191,0.0,0.6190476190476191,2 +Oc1ncnc(n1)O,,0,0.3,0.0,0.3,2 +COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,,1,0.0,0.8571428571428571,0.8571428571428571,2 +C=C[C@H](c1ccc2c(c1)OCO2)O,,0,0.33517192944049506,0.22732807055950494,0.5625,24 +Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,,1,0.1599130689770631,0.7400869310229368,0.9,63 +ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,,1,0.0,0.9444444444444444,0.9444444444444444,14 +CC(=O)CCC(=O)C,,0,0.39220718318997366,0.1077928168100264,0.5,14 +O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,,0,1.0,0.0,1.0,5 +NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,,0,1.0,0.0,1.0,16 +OCCCCCCC/C=C/C=C/C,,0,0.2934043554530199,0.09121102916236475,0.38461538461538464,26 +CCOC(=O)C(Br)C,,0,0.674508991832518,0.32549100816748194,1.0,38 +C[C@@H]1CN(N=O)[C@H](CN1N=O)C,,1,0.0,0.75,0.75,2 +Cc1cccnc1,,0,0.3098900996120136,0.19010990038798645,0.5,32 +OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,,0,0.28611214072056124,0.04722119261277207,0.3333333333333333,18 +Nc1ccc2c(-c3ccccc3C2)c1,,1,0.13932752927048936,0.6788542889113288,0.8181818181818182,11 +CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,,0,0.7913347086557933,0.14984176193244203,0.9411764705882353,3 +Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.4137931034482758,0.5862068965517241,1.0,3 +ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,,1,0.0,0.8235294117647058,0.8235294117647058,2 +CC(=N)S,,,,,0.07692307692307693,0 +C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,,0,1.0,0.0,1.0,6 +CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,,1,0.1428869890193436,0.5467681833944497,0.6896551724137931,67 +O=NN1CCCCC1,,1,0.0,1.0,1.0,9 +Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,,1,0.2136297472542014,0.5136429800185258,0.7272727272727273,17 +COC1OC(=O)C(=C1C(Cl)Cl)Cl,,1,0.0,1.0,1.0,2 +OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,,0,0.39879909737843483,0.03598351131721739,0.43478260869565216,30 +C[C@H]1CN1,,,,,0.3333333333333333,1 +O=Cc1ccccc1,,0,0.625,0.0,0.625,2 +Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,,1,0.19110626524640295,0.27948197004771463,0.47058823529411764,16 +Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.17276414912111263,0.6272358508788874,0.8,10 +OC(=O)/C=C/c1ccccc1,,0,0.7102056394086161,0.14693721773424082,0.8571428571428571,5 +CCCCCCCCCCCCO,,0,0.9016393442622952,0.09836065573770492,1.0,6 +Nc1cc([N+](=O)[O-])c(cc1F)N,,1,0.0,0.5384615384615384,0.5384615384615384,2 +OCP(CO)(CO)CO,,,,,0.5,1 +OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,,1,0.0,0.7619047619047619,0.7619047619047619,4 +CNC(=O)Oc1ccc(cc1)c1ccccc1,,0,0.43184079601990055,0.3681592039800995,0.8,4 +CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,,0,0.3372137414082437,0.07455096447410925,0.4117647058823529,30 +CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,,0,0.6321986416006438,0.36780135839935624,1.0,13 +CNc1ccc2c(c1C)nc(c(n2)C)C,,1,0.0,0.7333333333333333,0.7333333333333333,6 +CC(=C)C(=O)OCCO,,0,0.6363636363636364,0.0,0.6363636363636364,4 +CC(Cl)Cl,,,,,0.16666666666666666,0 +CC(COC(=O)C(=C)C)C,,0,0.5454545454545454,0.0,0.5454545454545454,2 +[O-][N+](=O)c1ccccc1C(F)(F)F,,0,0.44506399695856036,0.170320618426055,0.6153846153846154,7 +Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,,1,0.0773878223195301,0.45202394238635224,0.5294117647058824,482 +O/N=C(/c1ccc(c(c1)O)O)\N,,1,0.0,0.7272727272727273,0.7272727272727273,2 +OC(=O)C[C@@H](C(=O)O)C,,0,0.2857142857142857,0.2857142857142857,0.5714285714285714,2 +BrCCC(Br)Br,,1,0.11528004350190318,0.2180532898314301,0.3333333333333333,9 +COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,,0,0.4482758620689655,0.0,0.4482758620689655,7 +Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,,0,0.8333333333333334,0.0,0.8333333333333334,3 +Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,,1,0.0,0.7058823529411765,0.7058823529411765,5 +c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,,1,0.0,0.7777777777777778,0.7777777777777778,14 +OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,,0,0.4309158601458435,0.06908413985415653,0.5,15 +OC(=O)CC(=O)O,,0,0.2222222222222222,0.0,0.2222222222222222,2 +CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,,1,0.1848761073308512,0.8151238926691488,1.0,10 +OC(=O)O.N.N,,0,1.0,0.0,1.0,2 +OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,,0,0.4879560925499041,0.012043907450095932,0.5,30 +CCC12OC2O1,,,,,0.16666666666666666,0 +CCCCCCCCCCCCCC=C,,0,1.0,0.0,1.0,5 +N#N=NCC(C(C(C(C(=O)O)O)O)O)O,,1,0.16157768649751217,0.4384223135024878,0.6,24 +N#CC(C(C#N)(C)C)(C)C,,,,,0.16666666666666666,0 +CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,,1,0.0,0.625,0.625,2 +COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,0,0.5185185185185186,0.48148148148148157,1.0,3 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,,1,0.0,0.7777777777777778,0.7777777777777778,17 +OC1COC(C(C1O)O)NCCc1c[nH]c2c1cccc2,,0,0.24661036767305217,0.21492809386540945,0.46153846153846156,42 +Br[C@@H](C=O)CBr,,,,,1.0,1 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.6666666666666666,0.6666666666666666,7 +COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,,0,1.0,0.0,1.0,3 +C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,,0,0.8347767336729053,0.16522326632709478,1.0,29 +Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,,0,0.5502002886568413,0.33215265251962933,0.8823529411764706,8 +Nc1[nH]cnc2-c1ncn2,,1,0.2150837988826816,0.7849162011173185,1.0,4 +O=C(Nc1ccc(cc1)Cl)CCC(=O)O,,0,0.7857142857142857,0.0,0.7857142857142857,3 +OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,,1,0.1579137225102443,0.8420862774897557,1.0,41 +OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,,1,0.044030926484078095,0.5875480208843428,0.631578947368421,15 +ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],,1,0.32608695652173914,0.38819875776397517,0.7142857142857143,2 +Cc1ccc2c(c1)cccc2,,1,0.1676133118685969,0.707386688131403,0.875,29 +[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],,1,0.10467052573150425,0.19532947426849576,0.3,5 +N#CCC[C@](C#N)(CBr)Br,,0,0.21133004926108376,0.08866995073891626,0.3,3 +COc1c2cc(OC)ccc2nc2c1cco2,,1,0.0838631310694213,0.6808427512835198,0.7647058823529411,9 +Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,,1,0.0,0.6363636363636364,0.6363636363636364,2 +[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,11 +c1ccc2c(c1)cc(cc2)OCC1CO1,,1,0.0,1.0,1.0,10 +COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,,0,0.517111559024791,0.1495551076418756,0.6666666666666666,37 +OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.2764041604065006,0.12900124499890486,0.40540540540540543,38 +CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,,1,0.0,1.0,1.0,2 +Clc1cccc(n1)Cl,,0,0.3154897494305239,0.18451025056947606,0.5,8 +[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,,1,0.0,0.8,0.8,5 +O=NN(CC(=O)C)COC(=O)C,,1,0.023536531313221483,0.4764634686867785,0.5,13 +COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],,1,0.20161898441295717,0.520603237809265,0.7222222222222222,34 +ClCCCN(COC(=O)C)N=O,,1,0.0,0.7857142857142856,0.7857142857142857,2 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,,0,0.7037037037037037,0.0,0.7037037037037037,3 +O=C1CSC(=S)N1,,,,,0.13333333333333333,0 +Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.0,0.7272727272727273,0.7272727272727273,9 +CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,,1,0.0,0.35714285714285715,0.35714285714285715,2 +[O-][N+](=O)c1cccc(c1N)C,,1,0.2358785358099427,0.5141214641900572,0.75,13 +ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,,1,0.0,1.0,1.0,2 +c1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.30825549103761674,0.6917445089623834,1.0,10 +CC(C[C@H](O)C)C,,0,0.220662100456621,0.079337899543379,0.3,17 +CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.26343057986814455,0.4032360867985221,0.6666666666666666,7 +[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.016117730278196896,0.8929731788127122,0.9090909090909091,65 +Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.8333333333333335,0.0,0.8333333333333334,2 +COc1ccc(cc1)C=C,,1,0.27296621992470493,0.3103671134086285,0.5833333333333334,108 +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,10 +Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,0,0.4646680554297618,0.33533194457023824,0.8,9 +Clc1ccc(cc1)SCc1ccc(cc1)Cl,,0,0.3302465181698584,0.12429893637559614,0.45454545454545453,61 +Cc1ccccc1OC[C@H]1CO1,,1,0.0,0.6428571428571429,0.6428571428571429,7 +CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,,1,0.10176008543480372,0.42765167927107867,0.5294117647058824,378 +O1CC1Oc1ccccc1,,0,0.3277270296817474,0.1722729703182526,0.5,19 +COc1c2ccc(=O)oc2c(c2c1cco2)OC,,1,0.23076923076923078,0.5192307692307693,0.75,3 +OC(COc1cccc2c1C=CC2)CNC(C)C,,0,0.47800663241264146,0.09342193901593002,0.5714285714285714,39 +c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,,1,0.0,1.0,1.0,27 +O=C1CCC(=O)N1c1ccc(cc1)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,3 +Clc1ccc(c(c1)N)C,,1,0.2916666666666667,0.34469696969696967,0.6363636363636364,2 +COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,,0,0.7,0.0,0.7,2 +BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.7272727272727273,0.7272727272727273,4 +C[C@H](CN1C[C@@H](OC1=O)C)O,,,,,1.0,1 +Nc1[nH]nc(n1)N,,0,0.3101330603889457,0.11843836818248281,0.42857142857142855,5 +OCNC(=O)C=C,,0,0.3003858711783912,0.14405857326605323,0.4444444444444444,4 +O=C1C=CC(=O)C(=C1)C(C)(C)C,,0,0.4126757669389512,0.1327787785155943,0.5454545454545454,14 +O=Nc1ccccc1C,,1,0.19400617935846198,0.35144836609608343,0.5454545454545454,123 +CC(=C)[C@@H]1CC=C(C(=O)C1)C,,0,0.4,0.0,0.4,8 +ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,,1,0.1507267181051498,0.5861153871580079,0.7368421052631579,4 +CC/N=[N+](/CC)\[O-],,0,1.0,0.0,1.0,3 +CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,,0,1.0,0.0,1.0,6 +COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,,0,1.0,0.0,1.0,5 +CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,,1,0.0,0.8333333333333334,0.8333333333333334,3 +O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7058823529411765,0.7058823529411765,8 +CC(C(C)(C)C)OP(=O)(Cl)C,,,,,0.2857142857142857,1 +[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],,1,0.19090909090909092,0.8090909090909091,1.0,7 +C1CCC(CC1)NSc1nc2c(s1)cccc2,,0,0.33241333828239966,0.13425332838426696,0.4666666666666667,7 +CCN([N+](=NO)[O-])CC,,,,,0.09090909090909091,0 +COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,,,,,0.25,1 +Nc1n[nH]cn1,,1,0.22222222222222224,0.7777777777777779,1.0,2 +O=C1C=CC(=O)C=C1,,0,0.31856378915202443,0.11000763941940413,0.42857142857142855,9 +Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,,0,0.34365286588274746,0.28134713411725254,0.625,37 +O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,,0,0.6492609330752883,0.1199698361554809,0.7692307692307693,5 +Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,,0,0.5437990616688292,0.45620093833117076,1.0,13 +ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.5545128396167924,0.21821443311048033,0.7727272727272727,15 +CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,,1,0.0,0.9333333333333333,0.9333333333333333,6 +CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,,0,0.29797644483256236,0.2020235551674376,0.5,29 +CNC1Cc2cccc3c2c(C1)ccc3.Cl,,1,0.0,0.9090909090909091,0.9090909090909091,2 +c1ccc(nc1)c1ccccn1,,1,0.0,0.8571428571428571,0.8571428571428571,4 +CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,,1,0.0,0.3076923076923077,0.3076923076923077,7 +BrCC1=C(Cl)C(=O)OC1,,1,0.0,0.5,0.5,16 +O=NN(COC(=O)C)C,,1,0.08901082084852517,0.41098917915147487,0.5,23 +C=CCCCC[C@@H]1OC1,,1,0.0,0.6,0.6,3 +CCCCCCCCCCCC(=O)C,,0,0.508486614974634,0.04706894058092158,0.5555555555555556,120 +CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.0,0.7058823529411765,0.7058823529411765,2 +C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,3 +OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,,0,0.22321475820258316,0.11011857513075014,0.3333333333333333,18 +Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.4415584415584416,0.5584415584415584,1.0,4 +O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,,1,0.3479958294717331,0.4520041705282669,0.8,6 +Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,,1,0.0,0.6470588235294118,0.6470588235294118,7 +CN(CCN(c1ccccc1)Cc1ccccc1)C,,0,0.39230871062811584,0.14615282783342265,0.5384615384615384,40 +CC(=S)N,,,,,0.0,0 +NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5238095238095238,0.0,0.5238095238095238,5 +OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,0,0.7637130801687764,0.23628691983122363,1.0,6 +O=C1C=C(O)c2c(C1=O)cccc2,1,1,0.0,1.0,1.0,3 +ONC(=O)CNC(=O)c1ccccc1,,0,0.2101156098464361,0.17449977476894857,0.38461538461538464,17 +OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,0,0.8,0.0,0.8,3 +C=Cc1ccccc1C=C,,0,0.31697968547553107,0.08302031452446897,0.4,30 +CNN=NC,,,,,1.0,1 +OCC[C@H](CCC=C(C)C)C,,0,1.0,0.0,1.0,8 +C1CCC=CC1,,0,0.28832582180646543,0.0450075115268679,0.3333333333333333,22 +c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,,1,0.0,0.6363636363636364,0.6363636363636364,5 +Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,,1,0.16991787355590454,0.3300821264440954,0.5,74 +[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.1018778137939236,0.5231221862060764,0.625,381 +O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,,,,,0.36363636363636365,1 +ClC(=O)OCC1c2ccccc2-c2c1cccc2,,1,0.08126102086265537,0.3033543637527293,0.38461538461538464,143 +[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0648565661958189,0.5822022573335928,0.6470588235294118,313 +O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],,0,0.9473684210526315,0.0,0.9473684210526315,3 +CCOCC,,0,0.375,0.375,0.75,2 +N#Cc1ccc2c(c1)n(C)c(n2)N,,1,0.1356116071351423,0.43581696429342903,0.5714285714285714,58 +O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],,1,0.012936615202888841,0.3052452029789293,0.3181818181818182,23 +NC[C@H](N)C,,0,0.2727272727272727,0.10227272727272727,0.375,11 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,,1,0.0,0.75,0.75,16 +OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.04525790494596612,0.3665068009363868,0.4117647058823529,8 +COc1ccccc1O,,1,0.2299546938493177,0.27004530615068234,0.5,217 +O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,,0,0.4,0.0,0.4,3 +CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO,,0,1.0,0.0,1.0,8 +Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,,,,,1.0,1 +Br/C(=C\c1ccccc1)/[N+](=O)[O-],,1,0.1416653587960719,0.2750013078705948,0.4166666666666667,15 +Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,,0,0.5135851343111687,0.4864148656888313,1.0,20 +CCOC(=O)c1ccccc1N,,0,0.6428571428571429,0.0,0.6428571428571429,7 +OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.06176218270383406,0.9382378172961658,1.0,33 +CN1CCNCC1,,0,0.4344683445092745,0.1655316554907254,0.6,14 +CSCCl,,,,,0.1111111111111111,0 +Oc1ccc2c(c1)cc[nH]2,,0,0.8181818181818183,0.0,0.8181818181818182,2 +C=COCC(F)(F)F,,,,,0.25,1 +CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,,1,0.030590871390598063,0.4694091286094019,0.5,31 +CCOP(=S)(OP(=S)(OCC)OCC)OCC,,0,0.2267407142004061,0.10659261913292725,0.3333333333333333,7 +COC(=O)Nc1nc2c([nH]1)ccc(c2)O,,0,0.6086956521739131,0.391304347826087,1.0,2 +ClCCN(P(=O)(O)N)CCCl,,1,0.0,1.0,1.0,8 +NNC(=O)CN(c1ccc2c(c1)cccc2)C,,1,0.11309913543684674,0.4494008645631532,0.5625,103 +Clc1ccc(c(c1)Cl)C(=O)Cl,,1,0.24331550802139038,0.48395721925133695,0.7272727272727273,3 +OC(=O)c1cc(O)c2c(n1)cccc2,,1,0.23109656471008996,0.43557010195657664,0.6666666666666666,106 +CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,,1,0.0,0.8148148148148148,0.8148148148148148,7 +[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.021331731431115792,0.8786682685688842,0.9,43 +CN.Cl,,,,,0.6666666666666666,1 +O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,,,,,0.15384615384615385,0 +C1OCCO1,,0,0.29803921568627456,0.1019607843137255,0.4,9 +OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,,,,,0.7894736842105263,1 +O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,4 +OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,,1,0.10325863386509491,0.8967413661349051,1.0,27 +CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,,0,1.0,0.0,1.0,4 +CC(CCOC(=O)/C=C\c1ccccc1)C,,0,0.3422718410563357,0.09522815894366435,0.4375,44 +CC(c1ccc(cc1)O)(CC(C)(C)C)C,,0,0.5320710853130789,0.05126224802025453,0.5833333333333334,51 +COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,1.0,1.0,9 +CC(=O)Nc1cccc(c1)O,,1,0.3443741559456962,0.4738076622361219,0.8181818181818182,8 +Oc1ccc(cc1O)C(C)(C)C,,0,0.38839734561270667,0.1116026543872933,0.5,80 +OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,,0,0.5341890615164695,0.46581093848353056,1.0,19 +[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],,1,0.03553113931370625,0.7644688606862936,0.8,74 +CCC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.5317398727300947,0.1741424802110818,0.7058823529411765,4 +[O-][N+](=O)c1c(C)cccc1C(=O)O,,1,0.14217493804025869,0.4578250619597412,0.6,4 +CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,,0,0.6,0.0,0.6,2 +ClC1CCN(CC1)N=O,,1,0.006186200688771435,0.4938137993112286,0.5,57 +CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,,1,0.23681687440076699,0.5278890079521741,0.7647058823529411,6 +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,,0,0.72,0.0,0.72,3 +[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,,1,0.0,0.9444444444444445,0.9444444444444444,4 +N#Cc1ccc2c(c1)nc(n2C)N,,1,0.1356116071351423,0.43581696429342903,0.5714285714285714,58 +Nc1cccc2c1ccc1c2cccc1,,1,0.08003889615397511,0.7949611038460249,0.875,21 +Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,,1,0.4048966583477406,0.5951033416522594,1.0,14 +O=C1CCCCCN1,,0,0.6666666666666666,0.0,0.6666666666666666,2 +Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,,1,0.08949806448163461,0.6797327047491346,0.7692307692307693,41 +O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.08417825605034926,0.41582174394965077,0.5,383 +ON1c2ccccc2C(=O)C1(C)c1ccccc1,,0,0.22502928073382444,0.06068500498046127,0.2857142857142857,4 +OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,,0,0.7727272727272727,0.0,0.7727272727272727,2 +O=c1cn[nH]c(=O)[nH]1,,1,0.0,0.6666666666666666,0.6666666666666666,2 Clc1ccccc1,,0,0.8,0.0,0.8,4 -COc1ccc2c(c1)ccc(c2)CCC(=O)C,,1,0.19910567780319818,0.32721011167048597,0.5263157894736842,80 -c1ccc2c(c1)ccc1c2nccc1,,1,0.0726068381043294,0.8273931618956706,0.9,10 -Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,,0,0.7916666666666666,0.0,0.7916666666666666,2 -[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],,1,0.2617174136161478,0.48828258638385214,0.75,9 -O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,,0,0.5767850217562716,0.10178640681515706,0.6785714285714286,10 -CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,,0,0.22011920554548683,0.0842286205414697,0.30434782608695654,3 -O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,,1,0.07731683527525851,0.6726831647247414,0.75,30 -Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,,0,0.40714285714285714,0.34285714285714286,0.75,2 -COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,,1,0.0,0.5882352941176471,0.5882352941176471,4 -COc1c(N)cc(c(c1C)N)C,,1,0.10127756885744804,0.4371839696040904,0.5384615384615384,47 -O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,,0,0.5909090909090909,0.0,0.5909090909090909,7 -O=NN(c1ccccn1)C,,0,0.3203366070109191,0.09633005965574758,0.4166666666666667,20 -[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,,0,0.35918367346938773,0.21224489795918366,0.5714285714285714,5 -CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,,0,0.7083333333333334,0.0,0.7083333333333334,2 -Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,,0,0.3789903417146872,0.2297053104592259,0.6086956521739131,19 -Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,,1,0.3111111111111111,0.38888888888888884,0.7,2 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,,0,0.75,0.0,0.75,3 -Clc1ccc(c(c1)C)N,,1,0.2480013527409571,0.3883622836226792,0.6363636363636364,144 -O=C(C(F)(F)F)C(F)(F)F,,,,,0.16666666666666666,0 -Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,,0,0.505460416633943,0.194539583366057,0.7,12 -CNC(=O)CSP(=O)(OC)OC,,1,0.1631190029778317,0.26545242559359683,0.42857142857142855,7 -CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,,1,0.22958560317863203,0.2410026321154856,0.47058823529411764,22 -COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,,0,1.0,0.0,1.0,2 -CCCCCC,,0,1.0,0.0,1.0,6 -CCCC(=O)OCCC(C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2 -CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,,0,0.6363636363636364,0.0,0.6363636363636364,2 -c1ccc(cc1)c1ccccc1c1ccccc1,,1,0.152135231316726,0.847864768683274,1.0,25 -CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6875,0.0,0.6875,2 -[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,,1,0.21241193803629746,0.326049600425241,0.5384615384615384,113 -OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,,0,1.0,0.0,1.0,4 -Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,,1,0.09811601829753355,0.356429436247921,0.45454545454545453,101 -C=CC(=O)NCNC(=O)C=C,,0,0.3952386316698584,0.04920581277458601,0.4444444444444444,7 -O=C1OC2=CCO[C@H](C2=C1)O,,,,,0.1875,0 -O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,,1,0.15675319527229065,0.42219417314876206,0.5789473684210527,72 -Clc1cc(Cl)c2c(c1O)nccc2,,1,0.24336556805687948,0.31913443194312047,0.5625,68 -[O-][N+](=O)c1ccc2c(c1)[nH]nc2,,1,0.0,1.0,1.0,5 -[O-][N+](=O)c1ccccc1,,1,0.19061351200894713,0.6665293451339099,0.8571428571428571,48 -Fc1ccc2c(c1)nccc2,,1,0.0,0.7500000000000001,0.75,5 -ONS(=O)(=O)c1cccc2c1nccc2,,1,0.15358976615407263,0.2464102338459274,0.4,107 -N#N=Nc1nc2c(n1C)c1cccnc1cc2,,1,0.0,0.6190476190476191,0.6190476190476191,2 -ONc1ccc(c(c1)[N+](=O)[O-])C,,1,0.1781336701739133,0.42186632982608674,0.6,144 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,,0,0.8947368421052633,0.0,0.8947368421052632,15 -O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,,1,0.10317273969587028,0.4352887987656682,0.5384615384615384,468 -OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,,0,0.72,0.0,0.72,10 -O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,,0,0.4031214302281787,0.051424024317275864,0.45454545454545453,59 -Nc1c2CCCCc2nc2c1cccc2,,1,0.13178783544726796,0.3265454978860653,0.4583333333333333,88 -CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,,1,0.11173081626413099,0.45076918373586894,0.5625,181 -O=c1[nH]c(=O)n(cc1F)C1CCCO1,,0,0.7922535783225318,0.2077464216774681,1.0,24 -O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,,0,1.0,0.0,1.0,5 -ON1CN(Cl)CN(C1)Cl.[K+],,,,,0.8571428571428571,1 -ClSC(Cl)(Cl)Cl,,,,,0.08333333333333333,0 -OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,,1,0.29211902504663745,0.3078809749533625,0.6,6 -OC(=O)COc1ccccc1,,0,0.7,0.0,0.7,2 -C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,,0,1.0,0.0,1.0,5 -C=CC#N,,0,0.4,0.0,0.4,3 +CCOC(=O)NNc1nncc2c1cccc2.Cl,,1,0.33750163347016504,0.599998366529835,0.9375,14 +OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,,0,0.5504061156235069,0.3726708074534162,0.9230769230769231,2 +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.6963170201417795,0.1984198219634836,0.8947368421052632,15 +CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,,1,0.0,0.8695652173913043,0.8695652173913043,10 +Cc1cc2c(nc1N)[nH]c1c2cccc1,,1,0.09738889701892416,0.5276111029810758,0.625,116 +NC(=O)c1ccccc1C,,0,0.3541238667991233,0.22920946653421007,0.5833333333333334,81 +Nc1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.0,0.8181818181818182,0.8181818181818182,6 +OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,,0,0.7222222222222222,0.0,0.7222222222222222,2 +c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,,1,0.0,1.0,1.0,27 +CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.625,0.0,0.625,2 +OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,,0,0.2144952780964078,0.1055047219035922,0.32,20 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,,0,0.42857142857142855,0.0,0.42857142857142855,3 +O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.0810814824348205,0.603129043880969,0.6842105263157895,18 +[O-][N+](=O)[CH-]C,,0,0.3333333333333333,0.0,0.3333333333333333,3 +C=CC(=O)OCC(COC(=O)C=C)(C)C,,0,0.6027777777777777,0.175,0.7777777777777778,4 +ONc1ccc(cc1)c1ccccc1,,1,0.17628644405681534,0.6987135559431845,0.875,6 +C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,,1,0.15534557353309833,0.8446544264669017,1.0,265 +NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,,1,0.4,0.6000000000000001,1.0,2 +c1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.1868598551086685,0.6131401448913315,0.8,4 +Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,,0,1.0,0.0,1.0,4 +CN(N=Nc1ccc(cc1)Br)C,,1,0.0,1.0,1.0,2 +O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,,0,0.49767140242930735,0.15232859757069264,0.65,27 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,,0,0.65,0.0,0.65,2 +CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,,1,0.0,0.75,0.75,4 +Clc1ccc(cc1)[S@](=O)C,,0,0.748050592132668,0.251949407867332,1.0,61 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,,0,0.20692711025773572,0.06580016246953696,0.2727272727272727,4 +NC(C(=O)O)CSC(C(F)F)(F)F,,0,0.3847619047619048,0.18666666666666665,0.5714285714285714,3 +Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,,0,0.5464710571784441,0.4535289428215558,1.0,30 +O=Nc1c(O)ccc2c1cccc2,,1,0.18250580577127554,0.31749419422872444,0.5,219 +CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,,1,0.15216339014821825,0.41926518128035306,0.5714285714285714,27 +Oc1ccc2c(c1)cccc2,,1,0.22892622578640645,0.6460737742135936,0.875,23 +O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,,0,0.7272727272727273,0.0,0.7272727272727273,3 +Nc1cccc(c1)[N+](=O)[O-],,1,0.08229778920196247,0.6954799885758154,0.7777777777777778,28 +Nc1scc(n1)c1scc(c1)[N+](=O)[O-],,1,0.05489941108631824,0.4451005889136817,0.5,13 +NC(=O)CN1C[C@@H](CC1=O)O,,,,,0.21428571428571427,1 +ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,,0,0.22502928073382444,0.06068500498046127,0.2857142857142857,4 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,,1,0.08777107029990615,0.9122289297000938,1.0,24 +CCOc1nc(N)nc(n1)N,,0,0.7272727272727273,0.0,0.7272727272727273,2 +CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,,0,1.0,0.0,1.0,2 +c1cc(OC[C@H]2CO2)c2c(c1)cns2,,1,0.0,1.0,1.0,4 +[N-]=[N+]=C1C=NC(=O)NC1=O,,,,,0.5384615384615384,1 +ClCC#N,,,,,0.16666666666666666,0 +NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,,1,0.06219464078107089,0.3378053592189291,0.4,145 +C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,1.0,0.0,1.0,5 +OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,,0,1.0,0.0,1.0,10 +CC(=O)c1ccncc1,,0,0.22945392422756866,0.21499052021687573,0.4444444444444444,16 +CCCCC1CO1,,0,0.8448275862068965,0.15517241379310343,1.0,9 +Nc1nc2-c3cccnc3CCc2s1,,1,0.13148162269330488,0.4796294884178063,0.6111111111111112,4 +O=NN(C(=O)Oc1cccc2c1cccc2)C,,1,0.16476999680635077,0.3352300031936492,0.5,80 +O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,1.0,0.0,1.0,6 +COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.7619047619047619,0.7619047619047619,15 +CS(=O)(=O)O,,0,0.25,0.0,0.25,2 +CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,,1,0.273972602739726,0.2974559686888454,0.5714285714285714,2 +C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,,0,0.6778242677824268,0.3221757322175732,1.0,3 +CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,,0,0.5882352941176471,0.0,0.5882352941176471,15 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,,0,1.0,0.0,1.0,2 +Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,,0,0.7072676939833398,0.16773230601666025,0.875,5 +OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.3909710391822828,0.6090289608177173,1.0,5 +O=NN(c1ncn(c1C(=O)NC)C)C,,1,0.0,0.5789473684210527,0.5789473684210527,2 +OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,,,,,1.0,1 +C=CC(=O)NCCCN(C)C,,0,0.34415315704508764,0.08441827152634092,0.42857142857142855,6 +Cc1ccccc1c1nc2c(o1)cccc2,,0,0.7333333333333333,0.0,0.7333333333333333,5 +OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,,0,0.8888888888888888,0.0,0.8888888888888888,2 +Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,,1,0.0,0.8571428571428571,0.8571428571428571,3 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,,0,0.8622481719441957,0.13775182805580422,1.0,7 +C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,,0,0.22746684962964,0.06665079742918353,0.29411764705882354,4 +CCSC(=O)N1CCCCCC1,,0,0.6363636363636364,0.0,0.6363636363636364,2 +Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,15 +OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,,0,0.40320806604950904,0.03429193395049096,0.4375,32 +N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,2 +CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,,1,0.0,1.0,1.0,2 +C=Cc1ccccc1Cl,,0,0.36727707894538936,0.13272292105461064,0.5,63 +NNS(=O)(=O)c1ccc(cc1)C,,0,0.2649980336621167,0.19654042787634482,0.46153846153846156,54 +COc1cc(ccc1O)CC1CO1,,1,0.0,1.0,1.0,6 +CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,,0,0.5649479901051506,0.15505200989484924,0.72,9 +CCCCCCCCCCCCCN1CC(C)OC(C1)C,,0,0.45488725004947983,0.045112749950520156,0.5,69 +OCCOCCOCC,,0,0.6363636363636364,0.36363636363636365,1.0,5 +O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,,1,0.11955963909474168,0.2137736942385916,0.3333333333333333,23 +C/C=C/C,,0,0.2983050847457627,0.10169491525423728,0.4,3 +CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,,1,0.0,0.5925925925925926,0.5925925925925926,2 +COc1ccc2c(c1)C1CCCCC1C=C2,,0,0.30900227079722126,0.2792330233204259,0.5882352941176471,40 +CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.40407470288624786,0.5959252971137522,1.0,4 +OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,,0,0.59375,0.0,0.59375,6 +ClC(C(Cl)Cl)Cl,,,,,0.2,0 +CC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.17201834862385323,0.6613149847094801,0.8333333333333334,5 +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,,0,0.35294117647058826,0.35294117647058826,0.7058823529411765,2 +NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,,0,0.24489795918367346,0.0,0.24489795918367346,3 +ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,6 +COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,,0,0.7391304347826086,0.0,0.7391304347826086,2 +BrC(C(Br)Br)Br,,,,,0.25,1 +Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,,1,0.16506525842591896,0.4258438324831719,0.5909090909090909,27 +CC1(OC1)c1ccc(cc1)c1ccccc1,,1,0.0,1.0,1.0,3 +[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,9 +CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,,1,0.15419371015806577,0.45691740095304534,0.6111111111111112,4 +OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,,0,0.23529411764705882,0.0,0.23529411764705882,2 +CC(Nc1ccc(cc1)Nc1ccccc1)C,,0,0.7499999999999999,0.0,0.75,2 +Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,,0,0.7499999999999999,0.0,0.75,2 +C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,,,,,0.2857142857142857,1 +COC(=O)C(=C)C,,0,0.3792070711806204,0.12079292881937961,0.5,32 +Nc1ccc2c(c1)cccn2,,1,0.0,0.75,0.75,6 +O=C1c2cc(ccc2OC21CC2)C(=O)C,,0,0.20077644816134488,0.15636640898151227,0.35714285714285715,16 +Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.03375314283090135,0.9662468571690986,1.0,29 +CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,,1,0.0,1.0,1.0,4 +CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,,1,0.1659997713501772,0.2090002286498228,0.375,4 +Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.3449411764705882,0.6550588235294117,1.0,7 +Nc1cccc2c1nc1cccc(c1n2)N,,1,0.29411764705882354,0.7058823529411765,1.0,4 +O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,,0,0.4270352403503638,0.03963142631630291,0.4666666666666667,20 +OC(=O)CCC(=O)CC(=O)C,,0,0.4444444444444444,0.0,0.4444444444444444,5 +c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,,1,0.0,1.0,1.0,8 +Cc1ccc(c(c1)S(=O)(=O)O)N,,1,0.18005879470847622,0.35840274375306214,0.5384615384615384,3 +ClCC(=O)c1ccc(cc1Cl)Cl,,0,0.3237586809400429,0.10481274763138569,0.42857142857142855,54 +OC(=O)C(c1ccc(cc1)Oc1nccs1)C,,0,1.0,0.0,1.0,8 +COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,,0,0.5459311621632151,0.3915688378367848,0.9375,35 +COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,,1,0.0,1.0,1.0,4 +C1COC1=O,,0,0.30967181133651034,0.06532818866348963,0.375,26 +O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,,0,0.8163265306122449,0.0,0.8163265306122449,3 +OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,,0,1.0,0.0,1.0,10 |