From d542e9fe92567c54423f39904111bd5293236416 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Wed, 26 Aug 2015 14:20:23 +0200 Subject: Parallel Crossvalidations --- test/data/LOAEL_log_mg_corrected_smiles.csv | 1134 +++++++++++++-------------- 1 file changed, 567 insertions(+), 567 deletions(-) (limited to 'test/data/LOAEL_log_mg_corrected_smiles.csv') diff --git a/test/data/LOAEL_log_mg_corrected_smiles.csv b/test/data/LOAEL_log_mg_corrected_smiles.csv index e7dde1f..22e6824 100644 --- a/test/data/LOAEL_log_mg_corrected_smiles.csv +++ b/test/data/LOAEL_log_mg_corrected_smiles.csv @@ -1,568 +1,568 @@ SMILES,LOAEL_log_mg_kg_bw_day -'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',3.57275546515422 -'O1C(=O)C(O)=C(O)C1C(O)CO',3.48444220764241 -'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.69897000433602 -'c(cccc1)(c1)C(C)C',2.66464197555613 -'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.77815125038364 -'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',3.64689362416774 -'O=C(OC(OC(OC1C)C)C1)C',2.09691001300806 -'Oc(c(ccc1)C)c1C',0.778151250383644 -'Oc(ccc(c1C)C)c1',1.14612803567824 -'O=C(OCC)C=C',2.39445168082622 -'c(cccc1)(c1)CC',2.61066016308988 -'OCCO',2.39794000867204 -'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',3.39794000867204 -'O=C',1.91381385238372 -'O=C(O)C=CC(=O)O',3.03382569395331 -'OCC(O)CO',3.83777776955373 -'O=C(OC)c(ccc(O)c1)c1',3.17609125905568 -'O=C(OCCC)c(ccc(O)c1)c1',3.17609125905568 -'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.69897000433602 -'OC(C(CCC1C)C(C)C)C1',2.77305469336426 -'O=C(O)C(=C)C',2.39445168082622 -'O=C(OC)c(c(O)ccc1)c1',2.55630250076729 -'Oc(cccc1)c1',2.53655844257153 -'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.93651374247889 -'OCC(O)C1C(O)=C(O)C(=O)O1',3.19145101446490 -'c(cccc1)(c1)C=C',1.32221929473392 -'O=Cc(occ1)c1',1.77815125038364 -'NCCNc1cccc2ccccc12',1.89762709129044 -'CN(C)(C)CCCl',2.43933269383026 -'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',3.19865708695442 -'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',1.50514997831991 -'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',0.939519252618618 -'O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3',3.32221929473392 -'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',2.35983548233989 -'Cc1cccc(CC)c1N(C(=O)CCl)COCC',1.69897000433602 -'C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+]',2.25527250510331 -'CCc1cccc(CC)c1N(COC)C(=O)CCl',1.17609125905568 -'O=C(Nc(ccc(OCC)c1N)c1)C',3.07371835034612 -'Oc(ccc(N)c1)c1',2.83632411570675 -'CC(N)CC(=CC=C1)C=C1',0.698970004336019 -'O(c(ccc(c1)C=CC)c1)C',2.53655844257153 -'COc1ccc(N)cc1',2.67577834167409 -'O=C(O)c(c(N)ccc1)c1',3.43949059038968 -'Clc2cccc(c2)c1ccccc1',0.602059991327962 -'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',2.16731733474818 -'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',0.568201724066995 -'COC(=O)NS(=O)(=O)c1ccc(N)cc1',2.25527250510331 -'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',-0.443697499232713 -'CNC(=O)Oc1ccccc1OC(C)C',1.69897000433602 -'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',1.39794000867204 -'O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O',2.85733249643127 -'c(c(cccc1)c1)(cccc2)c2',2.39794000867204 -'BrC(Cl)Cl',2.11394335230684 -'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',1.07918124604762 -'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',1.19312459835446 -'CC1=C(SCCO1)C(=O)Nc2ccccc2',1.47712125471966 -'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',-0.568636235841013 -'O=C(O)CCl',1.47712125471966 -'ClC(=CC=C1N)C=C1',0.778151250383644 -'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',0.954242509439325 -'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',1.39794000867204 -'OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO',2.8668778143375 -'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',-0.0969100130080564 -'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',0.602059991327962 -'C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O',3.20411998265593 -'n1c(N)nc(N)nc1NC2CC2',1.17609125905568 -'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',2.69897000433602 -'O=C(O)C(Cl)(Cl)C',1.44978684698577 -'Nc1cc(N)c(O)cc1',1.39794000867204 -'FC(F)(Cl)Cl',2.17609125905568 -'ClCCl',1.69897000433602 -'O=P(OC)(OC)OC=C(Cl)Cl',0.361727836017593 -'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',1.30102999566398 -'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',-1.30102999566398 -'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',2.09691001300806 -'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',0.903089986991944 -'CC1=C(C)S(=O)(=O)CCS1(=O)=O',1 -'O=C(NC)CSP(OC)(OC)=S',-0.602059991327962 -'COc1ccc(N)c(OC)c1',2.44090908206522 -'COP(=O)OC',2 -'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',1.53147891704226 -'CN(C)C(=O)C(c1ccccc1)c2ccccc2',1.47712125471966 -'N(c(cccc1)c1)c(cccc2)c2',1.49136169383427 -'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',-0.236572006437063 -'CCOP(=S)(OCC)SCCSCC',-1 -'NC(=S)NNC(N)=S',2.97634997900327 -'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',0.778151250383644 -'O=P(O)(O)CCCl',2.17609125905568 -'O=C(OCC)C(O1)C1(c(cccc2)c2)C',2.24303804868629 -'COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3',1.17609125905568 -'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',1.39794000867204 -'c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',0.397940008672038 -'S=P(OCC)(Sc1ccccc1)CC',0.198657086954423 -'n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC',1.39794000867204 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.698970004336019 -'O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O',0.176091259055681 -'O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2',1.69897000433602 -'n(c(c(ccc1)cc2)c1O)c2',2.15533603746506 -'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',1.60205999132796 -'COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2',1.70500795933334 -'n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC',2.48995847942483 -'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',1.69897000433602 -'CN(C)(CCC1)CC1',2.17609125905568 -'O=P(SCCCC)(SCCCC)SCCCC',0.0969100130080564 -'COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C',1.79588001734408 -'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',0.301029995663981 -'CNC(=O)ON=C(C)SC',1 -'COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O)',-0.602059991327962 -'O=C1N(N)C(SC)=NN=C1C(C)(C)C',1.17609125905568 -'COP(=O)(OC)OC(Br)C(Cl)(Cl)Br',0.301029995663981 -'OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O',1.85733249643127 -'O=N(=O)c(ccc(c1N)C)c1',0.903089986991944 -'O=N(=O)c(c(N)ccc1N)c1',1.93951925261862 -'O=C(O)C(=C(N)C=C1N(=O)=O)C=C1',3.07371835034612 -'O=N(=O)c(c(c(ccc1)cc2)c1)c2',2.21748394421391 -'c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2',2.25527250510331 -'CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C',0.698970004336019 -'CNC(=O)ON=C(SC)C(=O)N(C)C',0.698970004336019 -'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',0.544068044350276 -'Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl',1 -'NC(=N)NC(=N)NCCc1ccccc1',1.86332286012046 -'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',1.30102999566398 -'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',1.08990511143940 -'ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl',-0.154901959985743 -'O=C(OC(=O)c1cccc2)c12',3.07371835034612 -'Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl',1.77815125038364 -'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',0.397940008672038 -'Nc3ccc2cc1ccc(N)cc1nc2c3',1.67209785793572 -'CCC(=O)Nc1ccc(Cl)c(Cl)c1',1.30102999566398 -'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',1.39794000867204 -'O=C(N)c(nccn1)c1',2.89707700320942 -'Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1',3.30835094858673 -'CCC(O)(C)C#C',1.66275783168157 -'CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC',1.07918124604762 -'O=C(NS(=O)(=O)c1cccc2)c12',3.55654370848351 -'c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C',2.20411998265593 -'n(c(nc(n1)NCC)NCC)c1Cl',0.698970004336019 -'O=[S](NC1CCCCC1)(=O)[O-].[Na+]',3.55654370848351 -'O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC',3.83777776955373 -'O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC',3.85751341477669 -'O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2',1.51851393987789 -'CCNc1nc(NC(C)(C)C)nc(SC)n1',1.17609125905568 -'Oc(c(cc(c1)C(C)(C)C)Cl)c1',2.33445375115093 -'C(C(Cl)Cl)(Cl)Cl',2.03342375548695 -'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',2 -'CCN(CC)C(=O)SCc1ccc(Cl)cc1',0.698970004336019 -'COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC',1.50514997831991 -'N(C(=S)SSC(N(C)C)=S)(C)C',1.17609125905568 -'c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C',3.30102999566398 -'Cc1cc(N)ccc1NOS(O)(=O)=O',2.26481782300954 -'C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',0.477121254719662 -'O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1',1 -'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',1.60205999132796 -'Cc1cc(C)c(N)cc1C',1.79934054945358 -'CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C',2.69897000433602 -'c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)',1.86272752831797 -'O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12',-0.698970004336019 -'COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O',2.17609125905568 -'CC(C(=O)O)OC1=CC(=CC=C1)Cl',2 -'P12P3P1P23',3.16790781000148 -'C(CO)O',2.60205999132796 -'CCCCOCC(C)OCC(C)O',2.10720996964787 -'C(CO)O',3.30102999566398 -'C(CO)O',2.96378782734556 -'[O-][As](=O)([O-])[O-]',0.795880017344075 -'[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',0.361727836017593 -'N(C(=S)SSC(N(C)C)=S)(C)C',1.06069784035361 -'COP(=O)(N)SC',-0.0457574905606751 -'N(C(=S)SSC(N(C)C)=S)(C)C',0.737987326333431 -'COP(=O)(NC(=O)(C))SC',1.54406804435028 -'C1=CC=C(C=C1)NC(=O)NC2=CN=NS2',1.47712125471966 -'CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C',-0.301029995663981 -'CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC',1 -'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',0.176091259055681 -'NC(CCCC1)C1',1.76715586608218 -'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',1.51188336097887 -'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',-0.301029995663981 -'CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC',2.30102999566398 -'OC(=O)CNCP(O)(O)=O',3 -'C1CNC(=S)N1',-0.638272163982407 -'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',0.795880017344075 -'C1=CC=C2C(=C1)NC(=S)S2',2.8750612633917 -'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',1 -'c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl',-0.537602002101044 -'COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl',2.09691001300806 -'C1=CC(=CC=C1Cl)Cl',2.47712125471966 -'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.69897000433602 -'COP(=O)(OC)OC=C(Cl)Cl',0.332438459915605 -'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',-0.376750709602100 -'CNC(=O)N(C)c1nnc(s1)C(C)(C)C',1.60205999132796 -'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',2.39794000867204 -'CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl',0.954242509439325 -'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',1.09691001300806 -'C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl',0.602059991327962 -'O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2',1.26481782300954 -'O=C(N(C)C)Nc(ccc(c1)Cl)c1',2.09691001300806 -'O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12',2 -'CCc1cccc(C)c1N(C(C)COC)C(=O)CCl',2.17609125905568 -'C1=CC(=C(C=C1Cl)Cl)OCC(=O)O',0.698970004336019 -'CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N',0.0969100130080564 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.662757831681574 -'COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl',1.69897000433602 -'C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl',-2 -'CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C',1.39794000867204 -'CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21',2 -'ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',-0.602059991327962 -'CC(=CC(=O)NC)OP(=O)(OC)OC',-0.346787486224656 -'CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O)',1.30102999566398 -'CC(C)Nc1nc(Cl)nc(NC(C)C)n1',1.69897000433602 -'CC(C(=O)O)(Cl)Cl',1.69897000433602 -'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',0.8750612633917 -'O=C(NC)CSP(OC)(OC)=S',0.698970004336019 -'C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl',-2 -'COC(=O)C1=CC=CC=C1C(=O)OC',3.30102999566398 -'CCOP(=S)(OCC)SCSC(C)(C)C',-1.30102999566398 -'CCC(C)SP(=O)(OCC)SC(C)CC',-0.602059991327962 -'CCOP(=S)(OCC)SCSC(C)(C)C',0.301029995663981 -'C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl',0.698970004336019 -'O=C(O)C(C(C(=O)O)C(O1)CC2)C12',2.06069784035361 -'O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC',0.698970004336019 -'Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl',0.698970004336019 -'CC1(CON(C1=O)CC2=CC=CC=C2Cl)C',1.33243845991561 -'CCC(C)N1C(=O)C(=C(NC1=O)C)Br',1.79588001734408 -'CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC',0.176091259055681 -'CNC(=O)OC1=CC=CC(=C1)N=CN(C)C',1.09691001300806 -'CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C',1.82607480270083 -'CCOP(=S)(CC)SC1=CC=CC=C1',0.698970004336019 -'CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O',0.397940008672038 -'N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3',0.698970004336019 -'CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F',0.662757831681574 -'CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C',1.00860017176192 -'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',-0.0969100130080564 -'CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl',1.09691001300806 -'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',0.352182518111362 -'CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F',1.90254677931399 -'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',1.60205999132796 -'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',1.13987908640124 -'O=C(ON=CC(SC)(C)C)NC',-1 -'ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2',1.47712125471966 -'CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C',1.38021124171161 -'CC(C)(C)C(=NOC(=O)NC)CSC',0.778151250383644 -'CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl',1.65321251377534 -'CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C',2.39794000867204 -'C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl',1 -'CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC',2.39794000867204 -'CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C',1.91907809237607 -'C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl',1.55630250076729 -'CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl',1.13353890837022 -'CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC',0.559906625036112 -'CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C',1.17609125905568 -'CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C',1.69897000433602 -'COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl',0.477121254719662 -'CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2',1.64542226934909 -'CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl',1.07918124604762 -'CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C',2.09691001300806 -'CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC',1.06069784035361 -'CC1=CC(=C(C(=C1)OC(=O)NC)C)C',1.77232170672292 -'CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C',2.17609125905568 -'CC1=C2C(=CC=C1)SC3=NN=CN23',1.49136169383427 -'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',2 -'CCCN(CCC)C(=O)SCC',0.954242509439325 -'CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC',1.66275783168157 -'COP(=S)(OC)Oc1ccc(SC)c(C)c1',0.574031267727719 -'COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC',1.66558099101795 -'CCSC(=O)N(CC(C)C)CC(C)C',2 -'CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1',1.17609125905568 -'CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C',2.17609125905568 -'CC1=CC(=CC(=C1C)C)OC(=O)NC',1 -'CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl',0 -'C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O',2 -'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',0.301029995663981 -'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]',2.09691001300806 -'CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC',1.21906033244886 -'ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl',-0.154901959985743 -'CCN(C1CCCCC1)C(=O)SCC',0.477121254719662 -'CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl',2.34399906905716 -'C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F',2.69897000433602 -'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C',1.97772360528885 -'C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br',0.811575005870593 -'C1=NNC(=N1)N',0.397940008672038 -'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F',1.41497334797082 -'C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl',0.397940008672038 -'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',3 -'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',1.8750612633917 -'C1=CC(=C(C(=C1)Cl)C#N)Cl',0.397940008672038 -'C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3',2.69897000433602 -'CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC',2.57403126772772 -'O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N',1.56655533088306 -'C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl',2.87909587950007 -'CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl',1.66275783168157 -'CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',2.30621050816776 -'C1=CC=C(C=C1)C2=CC=CC=C2O',3 -'O=C(N(C)C)Nc(cccc1C(F)(F)F)c1',1.17609125905568 -'C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl',0 -'Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2',0.8750612633917 -'CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C',1.44090908206522 -'C(=C(I)I)(I)I',1.69897000433602 -'C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F',-1.22184874961636 -'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',0.795880017344075 -'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',1.38916608436453 -'CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3',0.8750612633917 -'CC(C)N(C(=O)CCl)c1ccccc1',1.36172783601759 -'CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C',2.69897000433602 -'CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C',1.28891960566173 -'CN1CN(C(=S)SC1)C',1.47712125471966 -'ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',1.8750612633917 -'ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl',-0.698970004336019 -'CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O',1.09691001300806 -'CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]',1.46834733041216 -'C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N',1.60205999132796 -'CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O',1.20139712432045 -'CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3',0.698970004336019 -'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',1.60205999132796 -'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',2.17609125905568 -'CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]',0.795880017344075 -'CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F',2.69897000433602 -'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',0.397940008672038 -'O=P(O)(O)CCCl',2.64933485871214 -'CN(C(=O)NC1=CC=C(C=C1)Br)OC',1.09691001300806 -'CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC',1.39794000867204 -'CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O',1.69897000433602 -'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',0.230448921378274 -'COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2',1.09691001300806 -'C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl',0.0606978403536116 -'CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]',-0.337242168318426 -'COc1c(Cl)ccc(Cl)c1C(=O)(O)',2.06069784035361 -'CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C',0.397940008672038 -'C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl',0.397940008672038 -'c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1',2.06069784035361 -'CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',1.39794000867204 -'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O',1.39794000867204 -'CCNC(=O)NC(=O)C(=NOC)C#N',1.48144262850231 -'CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',1.60205999132796 -'CC1=NC=C(N1CCO)[N+](=O)[O-]',2.17609125905568 -'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',2.69897000433602 -'CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2',2 -'CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O',0.672097857935718 -'CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O',1.69897000433602 -'C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl',-0.42021640338319 -'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',1 -'CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C',0.488550716500444 -'CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3',1.30102999566398 -'CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C',1.09691001300806 -'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',0.176091259055681 -'C1=CC(=CC=C1C(CN)O)O',2.39794000867204 -'CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O',1.69897000433602 -'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',1.27300127206374 -'CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]',1.69897000433602 -'C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl',2.36172783601759 -'CCCCC1=C(NC(=NC1=O)NCC)C',1.39794000867204 -'n(c(nc(n1)NCC)NCC)c1Cl',0.724275869600789 -'FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C',1.09691001300806 -'C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3',1.39794000867204 -'CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',1.69897000433602 -'CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl',0.954242509439325 -'CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl',1.79588001734408 -'NC(=N)NCCCCCCCCCCCC(OC(=O)C)',1.46239799789896 -'C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl',2.65321251377534 -'CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3',1.39794000867204 -'CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O',1.39794000867204 -'CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',1.69897000433602 -'CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl',1.82930377283102 -'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',1.13987908640124 -'CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC',2.39794000867204 -'CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2',1.66275783168157 -'CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3',0.778151250383644 -'Clc1ccccc1c2nnc(c3ccccc3Cl)nn2',1.30102999566398 -'CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2',1 -'CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl',1.69897000433602 -'c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC',1.39794000867204 -'CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F',0.477121254719662 -'COC1=CC(=C(C=C1Cl)OC)Cl',2.09691001300806 -'CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C',1.09691001300806 -'n(c(nc(n1)NC(C)C)NCC)c1Cl',1.39794000867204 -'CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O',1.59560643486560 -'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',1.69897000433602 -'c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2',1.08278537031645 -'COP(=O)(C(C(Cl)(Cl)Cl)O)OC',1.30102999566398 -'C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O',2.09691001300806 -'CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',0.698970004336019 -'CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',1.69897000433602 -'CCSC(=O)N1CCCCCC1',1.17055505852121 -'CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C',1.68124123737559 -'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',1.17609125905568 -'COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F',2.14612803567824 -'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',1.39794000867204 -'CC1=C(C=CC(=C1)Cl)OCC(=O)O',0.602059991327962 -'COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC',1.79413935576777 -'C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl',0.361727836017593 -'[O-]Br(=O)=O',0.785329835010767 -'OP(=O)OCC',2.60205999132796 -'COP(N)(=O)SC',-1 -'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',0.176091259055681 -'CCOP(=S)(OCC)SCCSCC',-1.39794000867204 -'CCOP(=S)(OCC)SCSP(=S)(OCC)OCC',0.301029995663981 -'O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC',3.17609125905568 -'CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C',1 -'[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O',0.301029995663981 -'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',1.54406804435028 -'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',0.0969100130080564 -'C(#N)Cl',1.84509804001426 -'C(#N)Br',2.08635983067475 -'C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl',-0.602059991327962 -'c(cccc1)(c1)C(C)C',2.51982799377572 -'CCCN(CCC)C(=O)SCC',1.39794000867204 -'NC(CCCC1)C1',1.77815125038364 -'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',0.778151250383644 -'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',3 -'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',1 -'COC(=O)C1=CC=C(C=C1)C(=O)OC',2.09691001300806 -'N(C(=S)NC1)C1',-0.602059991327962 -'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',0.397940008672038 -'c(cccc1)(c1)C=C',2.45484486000851 -'COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2',2.39794000867204 -'C1=CC(=CC=C1N)Cl',1.09691001300806 -'FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2',1.09691001300806 -'C(Cl)(Br)Br',1.45484486000851 -'C=C(Cl)Cl',1.14612803567824 -'C(C=CCl)Cl',0.707570176097936 -'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',1.69897000433602 -'Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1',1.69897000433602 -'O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2',2.67209785793572 -'O=C(NCCCC1)C1',2.09691001300806 -'c(cccc1)(c1)Cl',2.07918124604762 -'C(Cl)(Cl)Cl',1.77815125038364 -'ClCCl',1.72082058177034 -'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',-0.903089986991944 -'OCCO',3 -'O=C(C=C(CC1(C)C)C)C1',2.25285303097989 -'C(F)(Cl)(Cl)Cl',2.54282542695918 -'CCc1cccc(CC)c1N(COC)C(=O)CCl',1.14612803567824 -'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',0.698970004336019 -'n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC',2.09691001300806 -'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',0.89209460269048 -'c(cccc1)(c1)CC',2.46389298898591 -'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',1.60205999132796 -'Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2',0 -'C#N',1.49136169383427 -'ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F',1.69897000433602 -'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',1.70969386972779 -'O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N',1.65321251377534 -'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',0.574031267727719 -'C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',1.12417805547468 -'C(=C)Cl',0.113943352306837 -'C1CCC(=O)CC1',2.95904139232109 -'CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C',1.39794000867204 -'C1=CC(=O)NNC1(=O)',2.69897000433602 -'CCSC(=O)N1CCCCCC1',0.301029995663981 -'C(C(Cl)(Cl)Cl)(O)O',2.13033376849501 -'ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl',-1.60205999132796 -'Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2',1 -'c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2',0.992995098431341 -'CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',0.301029995663981 -'CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O',1.41497334797082 -'C[N+](C)(C)CCCl',2.11394335230684 -'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',1.93449845124357 -'CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3',1.55144999797288 -'N(c(cccc1)c1)c(cccc2)c2',1.39794000867204 -'CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4',1.22530928172586 -'CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl',2.46538285144842 -'C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N',2.04139268515822 -'C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2',1.93951925261862 -'C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N',1.27875360095283 -'C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl',1.23044892137827 -'COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl',0.556302500767287 -'CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC',2.56820172406699 -'CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C',2.61384182187607 -'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F',1.55630250076729 -'CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C',1.25527250510331 -'CC(C)(C)C1=C(C=CC(=C1)O)O',2.35218251811136 -'CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F',1.77815125038364 -'COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC',0.954242509439325 -'CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2',0.939519252618618 -'C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl',1.23804610312880 -'CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC',1.44715803134222 -'C1CC1NC2=NC(=C(C(=N2)N)C#N)N',1.34242268082221 -'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',-0.244125144327509 -'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',0.778151250383644 -'CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C',1.07918124604762 -'C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N',1.47712125471966 -'CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C',0.230448921378274 -'C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',0.301029995663981 -'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',1.17609125905568 -'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',0.406540180433955 -'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',2 -'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',1.98227123303957 -'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',1.47712125471966 -'CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3',1.41497334797082 -'CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2',1.27875360095283 -'CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3',2.14612803567824 -'CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl',2.05690485133647 -'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',2.02118929906994 -'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',0.903089986991944 -'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',0.778151250383644 -'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',1.07918124604762 -'ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',1.69897000433602 -'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',-0.602059991327962 -'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',-1 -'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',-0.602059991327962 -'C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl',0.672097857935718 -'CCC(=O)Nc1ccc(Cl)c(Cl)c1',1.88081359228079 -'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]',2.14612803567824 -'C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl',0.462397997898956 -'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',1.69897000433602 -'CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl',-1 -'CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl',0.991226075692495 -'Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2',0.707570176097936 -'COP(=O)(NC(=O)(C))SC',0.397940008672038 -'CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl',0.176091259055681 -'CCOP(=S)(OCC)SCCSCC',-0.657577319177794 -'O=P(O)(O)CCCl',1.07918124604762 -'CCCSP(=O)(OCC)SCCC',0.431363764158987 -'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',0.230448921378274 -'COP(=S)(OC)Oc1ccc(SC)c(C)c1',-0.142667503568732 -'OC(=O)C(N)CCP(C)(=O)O',0.544068044350276 -'OC(=O)CNCP(O)(O)=O',2.47712125471966 -'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',2.55630250076729 -'COP(N)(=O)SC',-0.537602002101044 -'CC(=CC(=O)OC)OP(=O)(OC)OC',-0.455931955649724 -'CCOP(=S)(OCC)SCSCC',-0.795880017344075 -'CCOP(=S)(OCC)SCSC(C)(C)C',-1.22184874961636 -'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',0.41161970596323 -'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',0 -'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',0.763427993562937 -'CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC',-0.346787486224656 -'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',0.204119982655925 -'CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O',0.301029995663981 -'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',0.954242509439325 -'CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C',0.602059991327962 -'CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2',0.113943352306837 -'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',1.77815125038364 -'CC1=CC(=CC(=C1SC)C)OC(=O)NC',0.968482948553935 -'CNC(=O)ON=C(C)SC',1.30102999566398 -'CCCOC(=O)NCCCN(C)C',2.83250891270624 -'COC(=O)NC1=NC2=CC=CC=C2N1',1.8750612633917 -'CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C',1.08990511143940 -'CNC(=O)CCSCCSP(=O)(OC)OC',-0.267606240177031 -'N(C(=S)SSC(N(C)C)=S)(C)C',1.07918124604762 -'C1=NNC(=N1)N',0.698970004336019 -'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',1.80617997398389 -'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3',-0.522878745280338 -'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',0.845098040014257 -'N(C(=S)NC1)C1',0.0969100130080564 -'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F',1.39794000867204 -'CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC',1.30102999566398 -'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',2.06069784035361 -'CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O',3.7160033436348 -'CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl',1 -'CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F',1.69897000433602 -'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',1.17609125905568 -'CC1=NC=C(N1C)[N+](=O)[O-]',1.17609125905568 -'CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F',1.41497334797082 -'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',0 -'COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC',1.60205999132796 -'CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O',2.60205999132796 -'COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3',0.301029995663981 -'CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O',2.17609125905568 -'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',1.47712125471966 -'CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O',0.845098040014257 -'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',1.36172783601759 -'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',0.397940008672038 -'COP(=S)(OC)Oc1ccc(SC)c(C)c1',-0.346787486224656 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.903089986991944 -'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',0.602059991327962 -'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',1.22010808804006 -'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',2.38021124171161 -'c(cccc1)(c1)C=C',2.60205999132796 +C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],3.57275546515422 +O1C(=O)C(O)=C(O)C1C(O)CO,3.48444220764241 +C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,2.69897000433602 +c(cccc1)(c1)C(C)C,2.66464197555613 +O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.77815125038364 +O=C(OCC)c(c(ccc1)C(=O)OCC)c1,3.64689362416774 +O=C(OC(OC(OC1C)C)C1)C,2.09691001300806 +Oc(c(ccc1)C)c1C,0.778151250383644 +Oc(ccc(c1C)C)c1,1.14612803567824 +O=C(OCC)C=C,2.39445168082622 +c(cccc1)(c1)CC,2.61066016308988 +OCCO,2.39794000867204 +c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,3.39794000867204 +O=C,1.91381385238372 +O=C(O)C=CC(=O)O,3.03382569395331 +OCC(O)CO,3.83777776955373 +O=C(OC)c(ccc(O)c1)c1,3.17609125905568 +O=C(OCCC)c(ccc(O)c1)c1,3.17609125905568 +CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,2.69897000433602 +OC(C(CCC1C)C(C)C)C1,2.77305469336426 +O=C(O)C(=C)C,2.39445168082622 +O=C(OC)c(c(O)ccc1)c1,2.55630250076729 +Oc(cccc1)c1,2.53655844257153 +O=C(OCCC)c(cc(O)c(O)c1O)c1,2.93651374247889 +OCC(O)C1C(O)=C(O)C(=O)O1,3.19145101446490 +c(cccc1)(c1)C=C,1.32221929473392 +O=Cc(occ1)c1,1.77815125038364 +NCCNc1cccc2ccccc12,1.89762709129044 +CN(C)(C)CCCl,2.43933269383026 +O=C(Nc(ccc(c1)C(=O)CCl)c1)C,3.19865708695442 +c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,1.50514997831991 +CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.939519252618618 +O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,3.32221929473392 +O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,2.35983548233989 +Cc1cccc(CC)c1N(C(=O)CCl)COCC,1.69897000433602 +C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],2.25527250510331 +CCc1cccc(CC)c1N(COC)C(=O)CCl,1.17609125905568 +O=C(Nc(ccc(OCC)c1N)c1)C,3.07371835034612 +Oc(ccc(N)c1)c1,2.83632411570675 +CC(N)CC(=CC=C1)C=C1,0.698970004336019 +O(c(ccc(c1)C=CC)c1)C,2.53655844257153 +COc1ccc(N)cc1,2.67577834167409 +O=C(O)c(c(N)ccc1)c1,3.43949059038968 +Clc2cccc(c2)c1ccccc1,0.602059991327962 +O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,2.16731733474818 +n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,0.568201724066995 +COC(=O)NS(=O)(=O)c1ccc(N)cc1,2.25527250510331 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),-0.443697499232713 +CNC(=O)Oc1ccccc1OC(C)C,1.69897000433602 +CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,1.39794000867204 +O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,2.85733249643127 +c(c(cccc1)c1)(cccc2)c2,2.39794000867204 +BrC(Cl)Cl,2.11394335230684 +ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.07918124604762 +O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.19312459835446 +CC1=C(SCCO1)C(=O)Nc2ccccc2,1.47712125471966 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.568636235841013 +O=C(O)CCl,1.47712125471966 +ClC(=CC=C1N)C=C1,0.778151250383644 +CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,0.954242509439325 +n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,1.39794000867204 +OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,2.8668778143375 +S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,-0.0969100130080564 +CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,0.602059991327962 +C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,3.20411998265593 +n1c(N)nc(N)nc1NC2CC2,1.17609125905568 +COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.69897000433602 +O=C(O)C(Cl)(Cl)C,1.44978684698577 +Nc1cc(N)c(O)cc1,1.39794000867204 +FC(F)(Cl)Cl,2.17609125905568 +ClCCl,1.69897000433602 +O=P(OC)(OC)OC=C(Cl)Cl,0.361727836017593 +OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,1.30102999566398 +ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1.30102999566398 +CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,2.09691001300806 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.903089986991944 +CC1=C(C)S(=O)(=O)CCS1(=O)=O,1 +O=C(NC)CSP(OC)(OC)=S,-0.602059991327962 +COc1ccc(N)c(OC)c1,2.44090908206522 +COP(=O)OC,2 +CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,1.53147891704226 +CN(C)C(=O)C(c1ccccc1)c2ccccc2,1.47712125471966 +N(c(cccc1)c1)c(cccc2)c2,1.49136169383427 +C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.236572006437063 +CCOP(=S)(OCC)SCCSCC,-1 +NC(=S)NNC(N)=S,2.97634997900327 +O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.778151250383644 +O=P(O)(O)CCCl,2.17609125905568 +O=C(OCC)C(O1)C1(c(cccc2)c2)C,2.24303804868629 +COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,1.17609125905568 +CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.39794000867204 +c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.397940008672038 +S=P(OCC)(Sc1ccccc1)CC,0.198657086954423 +n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,1.39794000867204 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.698970004336019 +O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,0.176091259055681 +O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,1.69897000433602 +n(c(c(ccc1)cc2)c1O)c2,2.15533603746506 +c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.60205999132796 +COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,1.70500795933334 +n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,2.48995847942483 +CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.69897000433602 +CN(C)(CCC1)CC1,2.17609125905568 +O=P(SCCCC)(SCCCC)SCCCC,0.0969100130080564 +COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,1.79588001734408 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.301029995663981 +CNC(=O)ON=C(C)SC,1 +COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),-0.602059991327962 +O=C1N(N)C(SC)=NN=C1C(C)(C)C,1.17609125905568 +COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.301029995663981 +OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,1.85733249643127 +O=N(=O)c(ccc(c1N)C)c1,0.903089986991944 +O=N(=O)c(c(N)ccc1N)c1,1.93951925261862 +O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,3.07371835034612 +O=N(=O)c(c(c(ccc1)cc2)c1)c2,2.21748394421391 +c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,2.25527250510331 +CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,0.698970004336019 +CNC(=O)ON=C(SC)C(=O)N(C)C,0.698970004336019 +CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.544068044350276 +Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,1 +NC(=N)NC(=N)NCCc1ccccc1,1.86332286012046 +COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),1.30102999566398 +CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,1.08990511143940 +ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,-0.154901959985743 +O=C(OC(=O)c1cccc2)c12,3.07371835034612 +Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,1.77815125038364 +CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.397940008672038 +Nc3ccc2cc1ccc(N)cc1nc2c3,1.67209785793572 +CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.30102999566398 +Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.39794000867204 +O=C(N)c(nccn1)c1,2.89707700320942 +Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,3.30835094858673 +CCC(O)(C)C#C,1.66275783168157 +CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,1.07918124604762 +O=C(NS(=O)(=O)c1cccc2)c12,3.55654370848351 +c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,2.20411998265593 +n(c(nc(n1)NCC)NCC)c1Cl,0.698970004336019 +O=[S](NC1CCCCC1)(=O)[O-].[Na+],3.55654370848351 +O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,3.83777776955373 +O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,3.85751341477669 +O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,1.51851393987789 +CCNc1nc(NC(C)(C)C)nc(SC)n1,1.17609125905568 +Oc(c(cc(c1)C(C)(C)C)Cl)c1,2.33445375115093 +C(C(Cl)Cl)(Cl)Cl,2.03342375548695 +COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,2 +CCN(CC)C(=O)SCc1ccc(Cl)cc1,0.698970004336019 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.50514997831991 +N(C(=S)SSC(N(C)C)=S)(C)C,1.17609125905568 +c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,3.30102999566398 +Cc1cc(N)ccc1NOS(O)(=O)=O,2.26481782300954 +C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.477121254719662 +O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,1 +FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,1.60205999132796 +Cc1cc(C)c(N)cc1C,1.79934054945358 +CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,2.69897000433602 +c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),1.86272752831797 +O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,-0.698970004336019 +COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,2.17609125905568 +CC(C(=O)O)OC1=CC(=CC=C1)Cl,2 +P12P3P1P23,3.16790781000148 +C(CO)O,2.60205999132796 +CCCCOCC(C)OCC(C)O,2.10720996964787 +C(CO)O,3.30102999566398 +C(CO)O,2.96378782734556 +[O-][As](=O)([O-])[O-],0.795880017344075 +[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.361727836017593 +N(C(=S)SSC(N(C)C)=S)(C)C,1.06069784035361 +COP(=O)(N)SC,-0.0457574905606751 +N(C(=S)SSC(N(C)C)=S)(C)C,0.737987326333431 +COP(=O)(NC(=O)(C))SC,1.54406804435028 +C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,1.47712125471966 +CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,-0.301029995663981 +CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,1 +CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.176091259055681 +NC(CCCC1)C1,1.76715586608218 +CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.51188336097887 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.301029995663981 +CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,2.30102999566398 +OC(=O)CNCP(O)(O)=O,3 +C1CNC(=S)N1,-0.638272163982407 +O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.795880017344075 +C1=CC=C2C(=C1)NC(=S)S2,2.8750612633917 +CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,1 +c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,-0.537602002101044 +COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,2.09691001300806 +C1=CC(=CC=C1Cl)Cl,2.47712125471966 +CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.69897000433602 +COP(=O)(OC)OC=C(Cl)Cl,0.332438459915605 +CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-0.376750709602100 +CNC(=O)N(C)c1nnc(s1)C(C)(C)C,1.60205999132796 +CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2.39794000867204 +CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,0.954242509439325 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.09691001300806 +C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,0.602059991327962 +O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,1.26481782300954 +O=C(N(C)C)Nc(ccc(c1)Cl)c1,2.09691001300806 +O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,2 +CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,2.17609125905568 +C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,0.698970004336019 +CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,0.0969100130080564 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.662757831681574 +COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,1.69897000433602 +C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,-2 +CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.39794000867204 +CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,2 +ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.602059991327962 +CC(=CC(=O)NC)OP(=O)(OC)OC,-0.346787486224656 +CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),1.30102999566398 +CC(C)Nc1nc(Cl)nc(NC(C)C)n1,1.69897000433602 +CC(C(=O)O)(Cl)Cl,1.69897000433602 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.8750612633917 +O=C(NC)CSP(OC)(OC)=S,0.698970004336019 +C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,-2 +COC(=O)C1=CC=CC=C1C(=O)OC,3.30102999566398 +CCOP(=S)(OCC)SCSC(C)(C)C,-1.30102999566398 +CCC(C)SP(=O)(OCC)SC(C)CC,-0.602059991327962 +CCOP(=S)(OCC)SCSC(C)(C)C,0.301029995663981 +C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,0.698970004336019 +O=C(O)C(C(C(=O)O)C(O1)CC2)C12,2.06069784035361 +O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,0.698970004336019 +Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,0.698970004336019 +CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,1.33243845991561 +CCC(C)N1C(=O)C(=C(NC1=O)C)Br,1.79588001734408 +CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,0.176091259055681 +CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,1.09691001300806 +CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,1.82607480270083 +CCOP(=S)(CC)SC1=CC=CC=C1,0.698970004336019 +CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,0.397940008672038 +N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,0.698970004336019 +CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,0.662757831681574 +CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,1.00860017176192 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,-0.0969100130080564 +CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,1.09691001300806 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.352182518111362 +CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,1.90254677931399 +O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.60205999132796 +CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,1.13987908640124 +O=C(ON=CC(SC)(C)C)NC,-1 +ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,1.47712125471966 +CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C,1.38021124171161 +CC(C)(C)C(=NOC(=O)NC)CSC,0.778151250383644 +CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,1.65321251377534 +CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,2.39794000867204 +C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,1 +CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,2.39794000867204 +CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,1.91907809237607 +C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,1.55630250076729 +CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,1.13353890837022 +CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,0.559906625036112 +CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,1.17609125905568 +CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,1.69897000433602 +COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.477121254719662 +CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,1.64542226934909 +CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,1.07918124604762 +CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,2.09691001300806 +CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,1.06069784035361 +CC1=CC(=C(C(=C1)OC(=O)NC)C)C,1.77232170672292 +CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,2.17609125905568 +CC1=C2C(=CC=C1)SC3=NN=CN23,1.49136169383427 +CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,2 +CCCN(CCC)C(=O)SCC,0.954242509439325 +CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,1.66275783168157 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.574031267727719 +COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,1.66558099101795 +CCSC(=O)N(CC(C)C)CC(C)C,2 +CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,1.17609125905568 +CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,2.17609125905568 +CC1=CC(=CC(=C1C)C)OC(=O)NC,1 +CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,0 +C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,2 +C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.301029995663981 +C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.09691001300806 +CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,1.21906033244886 +ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,-0.154901959985743 +CCN(C1CCCCC1)C(=O)SCC,0.477121254719662 +CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,2.34399906905716 +C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,2.69897000433602 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,1.97772360528885 +C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,0.811575005870593 +C1=NNC(=N1)N,0.397940008672038 +C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.41497334797082 +C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,0.397940008672038 +FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.8750612633917 +C1=CC(=C(C(=C1)Cl)C#N)Cl,0.397940008672038 +C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,2.69897000433602 +CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.57403126772772 +O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.56655533088306 +C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,2.87909587950007 +CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,1.66275783168157 +CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],2.30621050816776 +C1=CC=C(C=C1)C2=CC=CC=C2O,3 +O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,1.17609125905568 +C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,0 +Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.8750612633917 +CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,1.44090908206522 +C(=C(I)I)(I)I,1.69897000433602 +C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,-1.22184874961636 +O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.795880017344075 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.38916608436453 +CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,0.8750612633917 +CC(C)N(C(=O)CCl)c1ccccc1,1.36172783601759 +CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,2.69897000433602 +CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.28891960566173 +CN1CN(C(=S)SC1)C,1.47712125471966 +ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.8750612633917 +ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-0.698970004336019 +CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,1.09691001300806 +CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],1.46834733041216 +C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.60205999132796 +CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,1.20139712432045 +CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,0.698970004336019 +C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.60205999132796 +C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.17609125905568 +CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],0.795880017344075 +CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.69897000433602 +OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.397940008672038 +O=P(O)(O)CCCl,2.64933485871214 +CN(C(=O)NC1=CC=C(C=C1)Br)OC,1.09691001300806 +CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,1.39794000867204 +CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,1.69897000433602 +S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.230448921378274 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,1.09691001300806 +C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,0.0606978403536116 +CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],-0.337242168318426 +COc1c(Cl)ccc(Cl)c1C(=O)(O),2.06069784035361 +CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,0.397940008672038 +C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,0.397940008672038 +c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,2.06069784035361 +CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.39794000867204 +CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,1.39794000867204 +CCNC(=O)NC(=O)C(=NOC)C#N,1.48144262850231 +CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.60205999132796 +CC1=NC=C(N1CCO)[N+](=O)[O-],2.17609125905568 +O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.69897000433602 +CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,2 +CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,0.672097857935718 +CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,1.69897000433602 +C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.42021640338319 +C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,1 +CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,0.488550716500444 +CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,1.30102999566398 +CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.09691001300806 +CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.176091259055681 +C1=CC(=CC=C1C(CN)O)O,2.39794000867204 +CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,1.69897000433602 +c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.27300127206374 +CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],1.69897000433602 +C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,2.36172783601759 +CCCCC1=C(NC(=NC1=O)NCC)C,1.39794000867204 +n(c(nc(n1)NCC)NCC)c1Cl,0.724275869600789 +FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,1.09691001300806 +C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,1.39794000867204 +CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.69897000433602 +CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,0.954242509439325 +CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,1.79588001734408 +NC(=N)NCCCCCCCCCCCC(OC(=O)C),1.46239799789896 +C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,2.65321251377534 +CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,1.39794000867204 +CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,1.39794000867204 +CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],1.69897000433602 +CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,1.82930377283102 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.13987908640124 +CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,2.39794000867204 +CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,1.66275783168157 +CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,0.778151250383644 +Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,1.30102999566398 +CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,1 +CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,1.69897000433602 +c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,1.39794000867204 +CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,0.477121254719662 +COC1=CC(=C(C=C1Cl)OC)Cl,2.09691001300806 +CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,1.09691001300806 +n(c(nc(n1)NC(C)C)NCC)c1Cl,1.39794000867204 +CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,1.59560643486560 +CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.69897000433602 +c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,1.08278537031645 +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.30102999566398 +C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,2.09691001300806 +CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.698970004336019 +CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.69897000433602 +CCSC(=O)N1CCCCCC1,1.17055505852121 +CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,1.68124123737559 +ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.17609125905568 +COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,2.14612803567824 +CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,1.39794000867204 +CC1=C(C=CC(=C1)Cl)OCC(=O)O,0.602059991327962 +COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,1.79413935576777 +C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,0.361727836017593 +[O-]Br(=O)=O,0.785329835010767 +OP(=O)OCC,2.60205999132796 +COP(N)(=O)SC,-1 +CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.176091259055681 +CCOP(=S)(OCC)SCCSCC,-1.39794000867204 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.301029995663981 +O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,3.17609125905568 +CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,1 +[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,0.301029995663981 +O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.54406804435028 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.0969100130080564 +C(#N)Cl,1.84509804001426 +C(#N)Br,2.08635983067475 +C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,-0.602059991327962 +c(cccc1)(c1)C(C)C,2.51982799377572 +CCCN(CCC)C(=O)SCC,1.39794000867204 +NC(CCCC1)C1,1.77815125038364 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.778151250383644 +CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3 +COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1 +COC(=O)C1=CC=C(C=C1)C(=O)OC,2.09691001300806 +N(C(=S)NC1)C1,-0.602059991327962 +O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.397940008672038 +c(cccc1)(c1)C=C,2.45484486000851 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,2.39794000867204 +C1=CC(=CC=C1N)Cl,1.09691001300806 +FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,1.09691001300806 +C(Cl)(Br)Br,1.45484486000851 +C=C(Cl)Cl,1.14612803567824 +C(C=CCl)Cl,0.707570176097936 +COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,1.69897000433602 +Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,1.69897000433602 +O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,2.67209785793572 +O=C(NCCCC1)C1,2.09691001300806 +c(cccc1)(c1)Cl,2.07918124604762 +C(Cl)(Cl)Cl,1.77815125038364 +ClCCl,1.72082058177034 +C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.903089986991944 +OCCO,3 +O=C(C=C(CC1(C)C)C)C1,2.25285303097989 +C(F)(Cl)(Cl)Cl,2.54282542695918 +CCc1cccc(CC)c1N(COC)C(=O)CCl,1.14612803567824 +c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.698970004336019 +n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,2.09691001300806 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.89209460269048 +c(cccc1)(c1)CC,2.46389298898591 +O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.60205999132796 +Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,0 +C#N,1.49136169383427 +ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,1.69897000433602 +c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.70969386972779 +O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.65321251377534 +CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.574031267727719 +C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1.12417805547468 +C(=C)Cl,0.113943352306837 +C1CCC(=O)CC1,2.95904139232109 +CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.39794000867204 +C1=CC(=O)NNC1(=O),2.69897000433602 +CCSC(=O)N1CCCCCC1,0.301029995663981 +C(C(Cl)(Cl)Cl)(O)O,2.13033376849501 +ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-1.60205999132796 +Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,1 +c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.992995098431341 +CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.301029995663981 +CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,1.41497334797082 +C[N+](C)(C)CCCl,2.11394335230684 +CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,1.93449845124357 +CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,1.55144999797288 +N(c(cccc1)c1)c(cccc2)c2,1.39794000867204 +CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,1.22530928172586 +CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,2.46538285144842 +C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,2.04139268515822 +C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,1.93951925261862 +C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,1.27875360095283 +C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,1.23044892137827 +COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,0.556302500767287 +CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.56820172406699 +CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,2.61384182187607 +C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,1.55630250076729 +CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,1.25527250510331 +CC(C)(C)C1=C(C=CC(=C1)O)O,2.35218251811136 +CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,1.77815125038364 +COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,0.954242509439325 +CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,0.939519252618618 +C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,1.23804610312880 +CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,1.44715803134222 +C1CC1NC2=NC(=C(C(=N2)N)C#N)N,1.34242268082221 +C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.244125144327509 +C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.778151250383644 +CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,1.07918124604762 +C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.47712125471966 +CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,0.230448921378274 +C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.301029995663981 +c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.17609125905568 +CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.406540180433955 +CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2 +Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.98227123303957 +C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.47712125471966 +CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,1.41497334797082 +CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,1.27875360095283 +CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,2.14612803567824 +CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,2.05690485133647 +CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,2.02118929906994 +c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.903089986991944 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.778151250383644 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.07918124604762 +ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.69897000433602 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.602059991327962 +ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1 +C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.602059991327962 +C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0.672097857935718 +CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.88081359228079 +C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.14612803567824 +C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,0.462397997898956 +O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.69897000433602 +CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,-1 +CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.991226075692495 +Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.707570176097936 +COP(=O)(NC(=O)(C))SC,0.397940008672038 +CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,0.176091259055681 +CCOP(=S)(OCC)SCCSCC,-0.657577319177794 +O=P(O)(O)CCCl,1.07918124604762 +CCCSP(=O)(OCC)SCCC,0.431363764158987 +CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.230448921378274 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.142667503568732 +OC(=O)C(N)CCP(C)(=O)O,0.544068044350276 +OC(=O)CNCP(O)(O)=O,2.47712125471966 +CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.55630250076729 +COP(N)(=O)SC,-0.537602002101044 +CC(=CC(=O)OC)OP(=O)(OC)OC,-0.455931955649724 +CCOP(=S)(OCC)SCSCC,-0.795880017344075 +CCOP(=S)(OCC)SCSC(C)(C)C,-1.22184874961636 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.41161970596323 +CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0 +CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.763427993562937 +CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,-0.346787486224656 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.204119982655925 +CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.301029995663981 +COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.954242509439325 +CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.602059991327962 +CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.113943352306837 +O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.77815125038364 +CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.968482948553935 +CNC(=O)ON=C(C)SC,1.30102999566398 +CCCOC(=O)NCCCN(C)C,2.83250891270624 +COC(=O)NC1=NC2=CC=CC=C2N1,1.8750612633917 +CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.08990511143940 +CNC(=O)CCSCCSP(=O)(OC)OC,-0.267606240177031 +N(C(=S)SSC(N(C)C)=S)(C)C,1.07918124604762 +C1=NNC(=N1)N,0.698970004336019 +CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.80617997398389 +C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,-0.522878745280338 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.845098040014257 +N(C(=S)NC1)C1,0.0969100130080564 +C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.39794000867204 +CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.30102999566398 +C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,2.06069784035361 +CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,3.7160033436348 +CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,1 +CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,1.69897000433602 +C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.17609125905568 +CC1=NC=C(N1C)[N+](=O)[O-],1.17609125905568 +CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,1.41497334797082 +CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0 +COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,1.60205999132796 +CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,2.60205999132796 +COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.301029995663981 +CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,2.17609125905568 +C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,1.47712125471966 +CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.845098040014257 +C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.36172783601759 +CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.397940008672038 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.346787486224656 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.903089986991944 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.602059991327962 +CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,1.22010808804006 +C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.38021124171161 +c(cccc1)(c1)C=C,2.60205999132796 -- cgit v1.2.3