diff --git "a/SMILES_Big_Data_Set.csv" "b/SMILES_Big_Data_Set.csv" new file mode 100644--- /dev/null +++ "b/SMILES_Big_Data_Set.csv" @@ -0,0 +1,16088 @@ +SMILES,pIC50,mol,num_atoms,logP +O=S(=O)(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccs1,4.26,,25,4.159100000000002 +O=c1cc(-c2nc(-c3ccc(-c4cn(CCP(=O)(O)O)nn4)cc3)[nH]c2-c2ccc(F)cc2)cc[nH]1,4.34,,36,3.6743000000000015 +NC(=O)c1ccc2c(c1)nc(C1CCC(O)CC1)n2CCCO,4.53,,23,1.5361 +NCCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21,4.56,,22,0.9509999999999998 +CNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1,4.59,,21,3.213000000000001 +O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)C1CC1,4.6,,22,3.6453000000000024 +O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1,4.61,,24,4.142100000000002 +COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC,4.67,,26,4.566400000000004 +CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21,4.68,,33,3.323500000000002 +COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2,4.68,,32,2.3689999999999998 +NCCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21,4.69,,22,2.151 +CS(=O)(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,4.73,,21,2.6683000000000003 +NCCCn1c(C2CCC(O)CC2)nc2cc(C(N)=O)ccc21,4.73,,23,1.5024999999999993 +N#CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1,4.74,,22,3.1489800000000017 +O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1,4.75,,32,4.057500000000003 +NS(=O)(=O)OCCn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21,4.78,,38,4.588900000000004 +CN1CCC(CNc2c(Cl)c[nH]c3nc(-c4cccc(F)c4)nc2-3)CC1,4.79,,26,4.122700000000002 +COc1cccc(-c2nc3[nH]cc(Cl)c(NCC4CCN(C)CC4)c-3n2)c1,4.79,,27,3.992200000000002 +O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)ccc1OCc1ccccc1,4.82,,29,4.3804000000000025 +COc1ccc(-c2nc3[nH]cc(Cl)c(NC4CCN(C)CC4)c-3n2)cc1,4.83,,26,3.744600000000003 +C#Cc1ccc(-c2nc(-c3cc[nH]c(=O)c3)c(-c3ccc(F)cc3)[nH]2)cc1,4.84,,27,4.219400000000002 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCNC4)c-3n2)cc1,4.86,,25,3.259900000000001 +NCCn1c(-c2ccncc2)nc2cc(C(N)=O)ccc21,4.87,,21,1.1558999999999993 +COc1ccc(F)c(-c2nc3[nH]cc(Cl)c(NCC4CCNCC4)c-3n2)c1,4.88,,27,3.789100000000002 +NC(=O)c1cnc(NC2CCC(N)CC2)c2nc(-c3ccc(Cl)cc3)cn12,4.89,,27,2.830400000000001 +CCCCN(C)c1ncc(NS(=O)(=O)c2ccccc2C)cc1C(=O)O,4.91,,26,3.125320000000001 +CC(O)Cn1c(C2CCC(O)CC2)nc2cc(C(N)=O)ccc21,4.92,,23,1.5345 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCNCC4)c-3n2)c(F)c1,4.93,,27,3.789100000000002 +FC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1,4.94,,22,4.436600000000002 +O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1,4.96,,31,3.191200000000001 +O=C1Nc2ccc3c(oc4ccccc43)c2C1=NNc1ccncc1,4.96,,25,3.7493000000000007 +O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1,4.96,,41,6.822800000000006 +COc1ccc(-c2nc3[nH]cc(C(N)=O)c(NCC4CCN(C)CC4)c-3n2)cc1,4.99,,29,2.4377000000000004 +O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OC2CN(c3ccnc(F)c3)C2)c1,5.0,,35,3.449200000000001 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCN(C)CC4)c-3n2)cc1OC,5.0,,29,4.000800000000003 +COc1ccc(-c2nc3[nH]cc(Cl)c(OCC4CCNCC4)c-3n2)cc1,5.0,,26,3.616900000000002 +C=Cc1nc(NC(=O)Nc2ccc(N3CCNCC3)cc2)nn1C(=C)c1ccc(S(C)(=O)=O)cc1,5.0,,35,2.8972000000000016 +COc1ccccc1Nc1nc2c(-c3ccc(C(F)(F)F)cc3)cccn2n1,5.0,,28,5.167300000000003 +COc1ccccc1Nc1nc2c(-c3ccccc3)cccn2n1,5.0,,24,4.148500000000003 +CNC(=O)c1cccc(-c2cccn3nc(Nc4ccccc4OC)nc23)c1,5.0,,28,3.5081000000000016 +CNC(=O)c1ccc(-c2cccn3nc(Nc4ccccc4OC)nc23)cc1,5.0,,28,3.5081000000000016 +CS(=O)(=O)c1ccc(-c2ccc3nc(Nc4ccc(N5CCOCC5)cc4)nn3c2)cc1,5.0,,32,3.3800000000000017 +CS(=O)(=O)c1ccccc1Nc1nc2c(Nc3ccccc3S(C)(=O)=O)cccn2n1,5.0,,31,3.023500000000001 +c1ccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cc1,5.0,,30,4.614500000000003 +CN1CCN(c2nc3c(NCc4cccc([N+](=O)[O-])c4)cccn3n2)CC1,5.0,,27,2.0013999999999994 +O=[N+]([O-])c1cccc(CNc2cccn3nc(N4CCOCC4)nc23)c1,5.0,,26,2.0862 +NC1CCN(c2nc3c(NCc4cccnc4)cccn3n2)CC1,5.0,,24,1.663899999999999 +c1cncc(CNc2cccn3nc(NCCN4CCOCC4)nc23)c1,5.0,,26,1.4804999999999997 +CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)c2)CC1,5.0,,37,4.314000000000004 +CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cc2)CC1,5.0,,37,4.314000000000003 +c1ccc2c(c1)CCCN2c1nc2cccc(N3CCCc4ccccc43)n2n1,5.0,,29,4.897900000000004 +COCc1ccccc1-c1cccc2nc(Nc3ccc4c(c3)CCNCC4)nn12,5.0,,30,3.9745000000000017 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12,5.0,,41,7.281800000000007 +CC(=O)Nc1ccc(Sc2cccn3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc23)cc1,5.0,,40,6.697000000000005 +COc1ccc(CNc2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)cc1,5.0,,33,3.8454000000000024 +COc1cccc(CNc2cccn3nc(Nc4ccc(OC)nc4)nc23)c1,5.0,,28,3.497200000000001 +CS(=O)(=O)c1ccc(-c2cccn3nc(NCCc4ccccn4)nc23)cc1,5.0,,28,2.849400000000001 +O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCNc2ccnc(F)c2)cc1,5.01,,34,3.672500000000001 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCN(C)CC4)c-3n2)cc1,5.02,,27,3.992200000000003 +COc1cccc(NC(=O)c2cnc(N3CCN(c4ccccc4OC)CC3)c([N+](=O)[O-])c2)c1,5.02,,34,3.5859000000000023 +O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12,5.05,,30,4.386300000000003 +COc1cccc(NC(=O)c2cnc(Nc3cccc(OC)c3)c([N+](=O)[O-])c2)c1,5.07,,29,4.002900000000002 +CC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1,5.09,,31,4.640800000000003 +c1ccc2c(c1)CCCC2Nc1ccnc(-n2cnc3ccncc32)n1,5.14,,26,3.700000000000001 +CN(c1[nH]cnc2nccc1-2)C1CC(NS(=O)(=O)CC2CC2)C1,5.14,,23,1.2060999999999995 +O=C(O)Cc1cnc(Nc2[nH]nc3ccc(-c4ncccc4Cl)cc23)s1,5.15,,26,4.105500000000001 +CC1CC(C)CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5ccc(C#N)cc5o4)n3)cc2)C1,5.15,,36,7.006180000000006 +O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(F)cccc21,5.16,,30,2.969500000000002 +Nc1ncc(-c2cnn(CC(=O)N3CCOCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12,5.16,,37,5.060100000000005 +Cc1ccccc1S(=O)(=O)Nc1cnc(N2CCCCC2)c(C(=O)O)c1,5.16,,26,2.8793200000000008 +Fc1cccc(C2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1,5.17,,27,4.271900000000003 +O=c1cc(-c2nc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)cc[nH]1,5.18,,25,3.038100000000001 +O=C(Nc1nc2cccc(-c3ccc(CN4CCCCC4)cc3)n2n1)C1CC1,5.19,,28,3.7307000000000032 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12,5.19,,41,7.281800000000007 +CN1CCN(c2cncc(Nc3nc4c(NCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)n2)CC1,5.19,,37,2.0225999999999997 +CS(=O)(=O)c1ccc(-c2cccn3nc(NCc4ccccn4)nc23)cc1,5.19,,27,2.8069000000000015 +CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1,5.19,,30,3.8213000000000026 +O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccccc2Cl)o1,5.22,,26,4.061400000000003 +Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1,5.22,,19,3.7262200000000023 +CC(C)c1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1,5.23,,24,2.8843000000000005 +c1cc2c(ncc3ncn(C4CCCCC4)c32)[nH]1,5.24,,18,3.4178000000000015 +Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1,5.25,,25,5.103800000000002 +CN(c1[nH]cnc2nccc1-2)C1CC(NS(=O)(=O)c2cccc(C(C)(C)O)c2)C1,5.25,,29,2.0826 +OC1CCN(c2cc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)ccn2)CC1,5.25,,34,4.233000000000003 +CN1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1,5.29,,29,2.4922000000000004 +Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br,5.3,,25,5.212900000000003 +CN(C)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1,5.3,,26,2.6366000000000005 +COc1ccc(-c2nc3[nH]cc(Br)c(NCC4CCN(C)CC4)c-3n2)cc1,5.32,,27,4.101300000000003 +NCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(C(N)=O)ccc21,5.32,,25,2.7797 +NCCn1c(-c2cccnc2N)nc2cc(C(N)=O)ccc21,5.33,,22,0.7381000000000004 +N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1,5.33,,25,3.8800800000000013 +CN(C(=O)NC1CCCN(S(C)(=O)=O)C1)c1cnc2[nH]ccc2n1,5.36,,24,0.5277000000000003 +CCOP(=O)(CCn1cc(-c2ccc(-c3nc(-c4cc[nH]c(=O)c4)c(-c4ccc(F)cc4)[nH]3)cc2)nn1)OCC,5.38,,40,5.762700000000006 +NCCn1c(C2CCCCC2)nc2cc(C(N)=O)ccc21,5.39,,21,2.1415999999999995 +CNCCn1c(C2CCC(O)CC2)nc2cc(C(N)=O)ccc21,5.41,,23,1.3730999999999995 +CC(C)N1CCC(S(=O)(=O)CC2CC(N(C)c3[nH]cnc4nccc3-4)C2)C1,5.42,,27,2.0218 +O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1,5.42,,31,3.407700000000001 +O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1,5.43,,30,3.8199000000000023 +O=C(O)c1cc(-c2nc(-c3cc[nH]c(=O)c3)c(-c3ccc(F)cc3)[nH]2)ccc1O,5.43,,29,3.641900000000001 +O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1,5.47,,26,1.9491 +CN(c1[nH]cnc2nccc1-2)C1CC(NS(=O)(=O)N2CCC(C#N)C2)C1,5.47,,26,0.5565799999999999 +O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1,5.49,,25,1.81 +NC(=O)c1ccc2c(c1)nc(C1CCC(O)CC1)n2CCO,5.5,,22,1.146 +NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21,5.5,,21,0.5608999999999998 +NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1,5.5,,21,1.8197999999999999 +CNCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21,5.51,,22,0.8215999999999994 +Cc1ccc(OCC(C)C)c(-c2cccn3nc(Nc4ccc5c(c4)CCNCC5)nc23)c1,5.51,,33,5.171320000000004 +Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)N(C)C,5.51,,25,3.384520000000002 +Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc2ncnc-2c(Nc2ccc(C(=O)N3CCOCC3)cc2)[nH]1,5.51,,44,6.0457200000000055 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCCNC4)c-3n2)cc1,5.52,,26,3.650000000000002 +c1cc(-c2ccncc2)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nn2c1,5.52,,30,4.009500000000002 +COc1ccccc1Nc1nc2c(-c3cccc(C(F)(F)F)c3)cccn2n1,5.52,,28,5.167300000000003 +COc1cc(N2CCN(C)CC2)ccc1Nc1nc2c(NCc3cccnc3N(C)S(C)(=O)=O)cccn2n1,5.52,,39,2.6362000000000005 +Cc1nn(C)c(C)c1Nc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1,5.52,,28,2.893740000000001 +CS(=O)(=O)c1ccc(Oc2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1,5.52,,33,2.961000000000001 +Oc1cccn2nc(Nc3ccc(C(F)(F)F)cc3)nc12,5.52,,21,3.197300000000001 +COc1ccc(C(F)(F)F)cc1Nc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12,5.52,,36,4.995700000000004 +CC(C)COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12,5.52,,42,5.682300000000006 +COc1ccc(CNc2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1,5.52,,33,3.8454000000000033 +COc1cccc(CNc2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)c1,5.52,,33,3.8454000000000033 +CN1CCN(c2ccc(Nc3nc4ccc(-c5ccc(S(C)(=O)=O)cc5)cn4n3)cc2)CC1,5.53,,33,3.295200000000002 +CN(C)Cc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1,5.54,,36,3.866200000000002 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCNCC4)c-3n2)c(C)c1,5.54,,27,3.958420000000002 +NCCc1nc2cc(C(N)=O)ccc2n1CCN,5.54,,18,-0.4048999999999993 +CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21,5.54,,42,4.155120000000003 +Cc1ccc(Cl)cc1-c1cn(-c2ncnn3cccc23)cc1C(N)=O,5.54,,25,3.247720000000001 +COc1ccc(-c2cccn3nc(N)nc23)cn1,5.54,,18,1.3820999999999997 +NCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21,5.55,,21,1.7609 +Cc1ccc(-c2cccn3nc(Nc4ccc5c(c4)CCNCC5)nc23)c(OCC(C)C)c1,5.55,,33,5.171320000000004 +CN1CCC(CNc2c(Cl)c[nH]c3nc(-c4ccc(S(C)(=O)=O)cc4)nc2-3)CC1,5.56,,29,3.387100000000002 +CS(=O)(=O)c1ccc(-c2cccn3nc(NCc4cccnc4)nc23)cc1,5.56,,27,2.8069000000000006 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCN(C)CC4)c-3n2)c(C)c1,5.57,,28,4.300620000000004 +NCCn1c(Cc2ccccc2)nc2cc(C(N)=O)ccc21,5.57,,22,1.6846999999999996 +O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)ccn2)CC1,5.57,,37,3.478500000000002 +CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1,5.57,,33,4.701000000000003 +N#Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1,5.58,,23,1.63258 +Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1,5.58,,22,2.0693200000000003 +Cc1cccn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc12,5.58,,21,2.18482 +NCCn1c(-c2ccc(O)cc2O)nc2cc(C(N)=O)ccc21,5.6,,23,1.1721 +CN1CCN(c2cccc(Nc3nc4c(-c5ccccc5S(C)(=O)=O)cccn4n3)c2)CC1,5.6,,33,3.295200000000002 +Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nn1C(=O)c1c(F)cccc1F,5.6,,27,1.218 +CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1,5.6,,26,2.6366000000000005 +c1nc(-c2cn(CC3CO3)nn2)c2cc[nH]c2n1,5.61,,18,0.6151999999999997 +Cc1ccccc1Oc1cnc2[nH]cc(C(=O)NC(C)C)c2n1,5.63,,23,3.1968200000000007 +COc1ccc(-c2nc3[nH]cc(Cl)c(NCC4CCNCC4)c-3n2)cc1OC,5.64,,28,3.6586000000000016 +NCCCn1c(CCN)nc2cc(C(N)=O)ccc21,5.66,,19,-0.014799999999999591 +O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccnc(F)c2)c1,5.67,,34,3.672500000000001 +CC(C)(C)OC(=O)N1CCc2ccc(Nc3nc4c(-c5cccc6c5OC(F)(F)O6)cccn4n3)cc2CC1,5.67,,39,5.797100000000005 +COc1ccccc1-c1cccn2nc(N)nc12,5.67,,18,1.9870999999999994 +CS(=O)(=O)c1cccc(-c2cccn3nc(N)nc23)c1,5.67,,20,1.3820000000000001 +Nc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F,5.68,,26,2.2688000000000006 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+CCCS(=O)(=O)CC1CC(N(C)c2[nH]cnc3nccc2-3)C1,6.02,,22,1.9490999999999994 +Cc1ccc(Cl)cc1-n1cc(-c2ccnc(N)n2)cn1,6.02,,20,2.8733200000000005 +O=c1[nH]cnc2cc(NC3CCCNC3)nc(Nc3cccc4cc[nH]c34)c12,6.02,,28,2.7069 +CN(c1[nH]cnc2nccc1-2)C1CC(NS(=O)(=O)CC2COC2)C1,6.03,,24,0.44249999999999967 +CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cn2)CC1,6.03,,37,3.7090000000000023 +CN1CCN(c2cncc(Nc3nc4cncc(-c5ccc(S(C)(=O)=O)cc5)n4n3)c2)CC1,6.03,,33,2.0851999999999995 +Cn1c(C(N)=O)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21,6.04,,28,2.9865000000000013 +Cn1ccc(-c2cn(-c3ccccc3Cl)c(=O)c3c(N)[nH]nc23)n1,6.04,,24,2.3499 +CC(C)CN(CC1CC1)C1CCC(n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)C(C#N)C1,6.04,,36,5.345780000000004 +NC(=O)c1cc(-c2ccc(CN3CCOCC3)c(Cl)c2)cc2c1[nH]c1cc(-c3ccc(N4CCOCC4)nc3)ccc12,6.04,,42,5.471200000000005 +O=c1cc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(F)cc2)cc[nH]1,6.04,,26,3.9437000000000015 +Fc1cccc(Cl)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1,6.05,,25,6.328800000000003 +CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C#N)cc3)nc12,6.05,,24,2.7600800000000003 +C=C(Br)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1,6.05,,26,3.6487000000000016 +NC(=O)c1cc(-c2ccc(F)c(Cl)c2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12,6.05,,32,4.351900000000003 +NC(=O)c1cc(-c2ccccc2)sc1Nc1cccc(C(F)(F)F)n1,6.05,,25,4.671400000000001 +CC(C)(C)NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CO)nc12,6.06,,30,2.625500000000001 +Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1F,6.07,,25,4.589500000000003 +CC(=O)N1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1,6.07,,31,2.4089 +CS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1,6.07,,23,0.8024000000000003 +O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(Cl)cccc21,6.08,,30,3.4838000000000022 +CCC(C(C)C)n1cc(-c2ccn(C)n2)c2n[nH]c(N)c2c1=O,6.08,,23,2.3143999999999996 +CCCOc1ccc(Cl)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12,6.08,,32,5.270300000000005 +O=C(CCCCCCCC(=O)N1CC=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)NO,6.08,,40,5.538300000000004 +CCCS(=O)(=O)NC1CC(N(C)c2[nH]cnc3nccc2-3)C1,6.09,,22,1.2060999999999995 +COc1cccc(CNc2cccn3nc(Nc4cccnc4)nc23)c1,6.09,,26,3.4886000000000017 +Cc1cc(-c2cc(C(N)=O)c3[nH]c4cc(C5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c2)ccc1CN1CCOCC1,6.09,,43,6.342120000000007 +CC(Nc1nc(Nc2cn(C)cn2)c2nccnc2n1)c1ncc(F)cn1,6.1,,27,1.9990999999999997 +C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1,6.1,,25,2.926100000000001 +CC1CCN(S(=O)(=O)CC(F)(F)F)CC1N(C)c1[nH]cnc2nccc1-2,6.1,,26,1.9482 +Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21,6.11,,33,4.976900000000004 +CC(NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12)C1CC1,6.12,,29,3.133200000000002 +O=C(NC1CCC(O)C1)c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12,6.12,,31,2.9922000000000013 +CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1,6.13,,30,3.950700000000002 +Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1,6.14,,25,4.589500000000003 +COC1CCN(c2nccc(Nc3cc4c(ccn4C(C)C)cn3)n2)CC1,6.14,,27,3.7660000000000027 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+CCOC(=O)c1c[nH]c2ncnc(-c3cccc(F)c3)c12,6.92,,21,2.9407000000000005 +CCOC(=O)c1c[nH]c2ncnc(-c3ccc(-n4cccn4)cc3)c12,6.92,,25,2.987300000000001 +CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCC1,6.92,,24,1.576 +CC1(C#N)CCCC1Nc1c(C(N)=O)cnn2cccc12,6.92,,21,1.9274799999999999 +N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1,6.92,,29,3.457180000000001 +N#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1,6.92,,30,3.273980000000001 +NC1CCCCC1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc(-n3nccn3)c2)n1,6.92,,31,2.3242000000000003 +N#CC1CCCCC1n1cc(C(N)=O)c(Nc2cc(Cl)cc(Cl)c2)n1,6.92,,25,4.287280000000003 +N#CC1CC(N2CC3(CCC3)C2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1,6.92,,34,4.463680000000003 +Clc1cnc2nc1NCCCc1cccc(c1)OCc1cccc(c1)N2,6.93,,26,4.810700000000002 +CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1,6.93,,31,3.2452000000000023 +CC(C)c1cccc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)c1,6.93,,27,4.150600000000003 +CN(c1ccccc1CNc1cccn2nc(Nc3ccc4cnccc4c3)nc12)S(C)(=O)=O,6.93,,34,4.029000000000002 +CCn1cc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)cn1,6.94,,25,2.2436 +CCN(CC)C(=O)C1CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)CC1,6.94,,34,2.814700000000001 +CN1CCC(c2ccc(Nc3nc4c(NCc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1,6.94,,38,4.285600000000003 +CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(Cl)ccc5OCC(F)F)cccn4n3)cc2CC1,6.94,,39,4.926000000000003 +Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCCF,6.94,,26,3.3820200000000016 +CN1CCC(c2ccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1,6.95,,37,4.417100000000003 +c1ccc(-c2cccn3nc(Nc4ccc5c(c4)CCNCC5)nc23)c(OCC2CC2)c1,6.95,,32,4.616900000000003 +NC(=O)c1cc(-c2cnoc2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12,6.95,,29,1.9423999999999997 +CN1CCN(c2cc(Nc3ccccc3Cl)nc(-n3cnc4ccncc43)n2)CC1,6.95,,30,3.359300000000002 +N#CC1CC(NC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1,6.95,,31,3.7297800000000016 +[C-]#[N+]C1CCCCC1n1cc(C(N)=O)c(Nc2ccc(CC(=O)O)cc2)n1,6.96,,27,2.7556900000000004 +COc1ccc(Nc2nc3ncnc-3c(N3CCOCC3)[nH]2)cc1OC,6.96,,26,1.9018999999999995 +CCOC(=O)c1c[nH]c2ncnc(-c3cccc(Nc4nc(Cl)ns4)c3)c12,6.96,,27,4.050100000000001 +COC(=O)c1cccc2[nH]c3c(C(N)=O)cc(-c4cccc(OC)c4)cc3c12,6.96,,28,3.882200000000002 +N#CC1CC(C(=O)N2CC3(COC3)C2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1,6.96,,33,2.7187799999999998 +COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)O)ccc4c3c2)cc1F,6.96,,28,3.932900000000002 +CC1(CO)CCCC1Nc1c(C(N)=O)cnn2cccc12,6.96,,21,1.3961999999999994 +N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1,6.96,,28,3.318080000000001 +CCNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C,6.96,,25,3.4324200000000005 +CN(C)C1CCC(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)C(C#N)C1,6.96,,27,2.0546799999999994 +N#CC1CC(OC(=O)Nc2ccccc2)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1,6.97,,34,4.3467800000000025 +O=C(NC1CCC(O)CC1)c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12,6.97,,32,3.3823000000000016 +COC1CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)CC1,6.97,,29,2.3451000000000004 +CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)nc23)cc1,6.97,,43,5.677700000000003 +[C-]#[N+]C1CC(N(C)C2COC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1,6.97,,33,3.4564900000000005 +NC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12,6.97,,36,2.185999999999999 +CC(C)NC(=O)c1c[nH]c2ncc(C3CC3)nc12,6.97,,18,1.9734999999999998 +C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1,6.97,,27,3.343700000000001 +O=C1Nc2cccc(c2)CNc2nc(ncc2Cl)Nc2cccc1c2,6.98,,25,4.051400000000002 +CC(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)C(C#N)C1)C1CC1,6.98,,33,4.365880000000002 +NC1CCCCC1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1,6.98,,29,3.224800000000001 +N#CC1CC(OCC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1,6.99,,29,3.524680000000001 +N#CC1CC(NC2CCOCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1,6.99,,31,3.380980000000001 +Nc1ncc(C(=O)NCc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12,7.0,,32,4.312100000000004 +O=c1[nH]ccc2nc(NC3CC3)c3ccc(F)cc3c12,7.0,,20,2.7897000000000007 +COC(=O)C1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1,7.0,,28,2.5186800000000007 +CN(C)C1CCC(n2cc(C(N)=O)c(Nc3ccc(OC(F)F)nc3)n2)C(C#N)C1,7.0,,30,2.51698 +CN1CCN(c2cccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)c2)CC1,7.0,,32,4.457100000000003 +NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1,7.0,,27,1.6299999999999997 +N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1,7.0,,28,5.933060000000002 +CS(=O)(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1,7.0,,23,0.5034 +CC1(O)CCC(Nc2c(C(N)=O)cnn3cccc23)C1(C)C,7.0,,22,1.7846999999999995 +N#CC1CCCC1n1cc(C(N)=O)c(Nc2ccccc2)n1,7.0,,22,2.5903800000000006 +O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cccc(F)c21,7.01,,30,2.969500000000001 +CNc1nc(Nc2cnn(C(CC(N)=O)C3CCCCC3)c2)ncc1C(F)(F)F,7.01,,29,3.474000000000001 +CC(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)C(C#N)C1)C1CC1,7.01,,31,4.139580000000002 +CCOC(=O)c1c[nH]c2ncnc(-c3ccc4n[nH]cc4c3)c12,7.01,,23,2.6779 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(N)CC2)CC1,7.01,,28,1.6573999999999998 +CN(Cc1ccccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O,7.01,,39,3.951000000000003 +CN1CCN(c2ccc(Nc3nc4c(NCC5CCN(C(=O)OC(C)(C)C)C5)cccn4n3)cc2)CC1,7.01,,37,3.893600000000003 +O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCC1,7.01,,18,2.3210000000000006 +CC(C)(C(=O)O)c1ccc(Nc2nn(C3CCC(N4CCC4)CC3C#N)cc2C(N)=O)cc1,7.01,,33,3.0268800000000002 +O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cc(F)ccc21,7.02,,30,2.969500000000002 +CP(C)(=O)c1ccc(-c2cccn3nc(N(CCS(C)(=O)=O)c4cccc(C5CCN(CCS(C)(=O)=O)CC5)c4)nc23)cc1,7.02,,44,4.051000000000003 +COC1CCN(c2nccc(Nc3cc4nc(-c5cn[nH]c5)cc-4c[nH]3)n2)CC1,7.02,,29,3.053400000000001 +Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21,7.03,,37,3.3397000000000023 +COC(=O)Cc1ccc(OC)c(-c2c[nH]c3ncnc(-c4ccccc4)c23)c1,7.03,,28,4.016000000000003 +CC(C)NC(=O)OC1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1,7.03,,31,3.232680000000001 +N#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1,7.03,,25,4.287280000000003 +Cc1cccc(Nc2sc(-c3ccccc3Cl)cc2C(N)=O)n1,7.03,,23,4.614420000000003 +Clc1cnc2nc1NCc1cc(ccc1Br)OCCCc1cccc(c1)N2,7.04,,27,5.5732000000000035 +CCOC(=O)c1c[nH]c2ncnc(-c3ccccc3)c12,7.04,,20,2.8016000000000014 +CCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)NCC4)c12,7.04,,23,2.7696000000000005 +CCC(O)C1CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)CC1,7.04,,31,2.7172 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCCC(CS(C)(=O)=O)C2)CC1,7.04,,32,1.9908999999999992 +CCN1CCN(CC2CCN(S(=O)(=O)CC3CCC(N(C)c4[nH]cnc5nccc4-5)CC3)C2)C(=O)C1=O,7.04,,37,1.2469000000000017 +CC(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1,7.04,,22,1.0902999999999996 +CN(C)C1CCC(n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)C(C#N)C1,7.04,,31,3.4191800000000008 +CCOC(=O)c1c[nH]c2ncnc(-c3ccc(N(C)C)cc3)c12,7.05,,23,2.8676000000000013 +COc1ccc(-c2cccn3nc(Nc4cnn(C(C)CO)c4)nc23)cc1,7.05,,27,2.8983000000000008 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(CS(=O)(=O)CC3CC3)CC2)CC1,7.05,,35,2.7711000000000006 +c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1,7.05,,18,2.6532999999999998 +N#CC1CC(O)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1,7.05,,28,2.9700800000000003 +COC(=O)c1cncc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)c1,7.05,,27,2.1620799999999996 +[C-]#[N+]C1CC(N2CCC2)CCC1n1cc(Nc2ccc(OC(F)F)nc2)c(C(N)=O)c1,7.06,,31,3.4141900000000014 +COc1ccc(-c2cccn3nc(Nc4cnn(C5CCOCC5)c4)nc23)cc1,7.06,,29,3.696500000000002 +CN(c1[nH]cnc2nccc1-2)C1CC(CS(=O)(=O)N2CCC(O)(C(F)(F)F)CC2)C1,7.06,,30,1.8433000000000002 +O=c1[nH]c2cnc3[nH]ccc3c2n1CC1CCCCC1,7.06,,20,2.786200000000001 +N#CC1CC(OC(=O)NC2CCCCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1,7.06,,34,4.156980000000003 +CC1CN(C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)C1,7.07,,29,3.5640800000000024 +NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ncccn5)n4n3)cc2)CC1,7.07,,32,2.5946000000000007 +CC(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)C(C#N)C1)C1CC1,7.07,,30,4.000480000000002 +CS(=O)(=O)c1ccc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)cc1,7.07,,27,2.38398 +Cc1ccc(CC2CCN(S(=O)(=O)CC3CCC(N(C)c4[nH]cnc5nccc4-5)CC3)CC2)nn1,7.07,,35,3.287420000000002 +CC1CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)CC1,7.07,,28,2.9662000000000015 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(CC(N)=O)CC2)CC1,7.07,,31,1.8216999999999994 +CN(c1[nH]cnc2nccc1-2)C1CC(CS(=O)(=O)c2ccc(F)c(Cl)c2)C1,7.07,,27,3.3907000000000025 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(OCCN4CCOCC4)cc3)nc12,7.07,,37,4.878300000000004 +NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c3c([nH]c12)CCC(C(=O)N1CCOCC1)C3,7.07,,32,4.2043000000000035 +CC1(C)CCCCC1n1c(=O)[nH]c2cnc3[nH]ccc3c21,7.07,,21,3.347200000000001 +NC(=O)c1cc(-c2ncnn3cccc23)cn1-c1cc(C(F)(F)F)ccc1Cl,7.07,,28,3.9581000000000017 +CC1CC(C)N1C1CCC(n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)C(C#N)C1,7.08,,33,4.460480000000003 +O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(F)cc21,7.08,,30,2.969500000000001 +CC(NC(=O)c1c[nH]c2ncc(-n3ncc4cc(Cl)ccc43)nc12)C(=O)N1CC(C#N)C1,7.08,,32,2.0504799999999994 +Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O,7.08,,46,6.477220000000007 +CC(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)C(C#N)C1)C1CC1,7.08,,36,3.6405800000000026 +NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1,7.08,,26,2.7383000000000015 +N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1,7.08,,29,3.457180000000001 +NC1CCCCC1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3[nH]ccc23)n1,7.08,,29,3.224800000000001 +N#CC1CC(O)CCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)nc2)n1,7.08,,28,1.9476799999999999 +Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)ncnc21,7.09,,39,3.211380000000002 +CS(=O)(=O)c1ccc(Nc2nn(C3CCCC3C#N)cc2C(N)=O)cc1,7.09,,26,1.9938799999999999 +CN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)C1,7.09,,35,3.1755000000000013 +CS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1,7.09,,23,0.8024000000000003 +N#CC1CC(NCCC(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1,7.09,,37,3.794480000000002 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCNCC4)cc3)nc12,7.1,,34,5.634300000000005 +CC(C)(C(=O)O)c1ccc(Nc2nn(C3CCC(N4CC5(CCC5)C4)CC3C#N)cc2C(N)=O)cc1,7.1,,36,3.8070800000000027 +Cc1cccc(Nc2sc(-c3cccc(F)c3F)cc2C(N)=O)n1,7.1,,24,4.239220000000002 +N#CC1CCC(O)CC1n1cc(C(N)=O)c(Nc2ccccc2)n1,7.1,,24,1.95128 +Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)c4ccccc4)cc3)ncnc21,7.11,,35,3.7132000000000023 +CCOC(=O)c1c[nH]c2ncnc(-c3ccc(C)c(N)c3)c12,7.11,,22,2.69222 +CC(Nc1cc(-c2cnn(C)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1,7.11,,30,3.7841000000000022 +CN(c1ncccc1CNc1cccn2nc(Nc3cccc(S(C)(=O)=O)c3)nc12)S(C)(=O)=O,7.11,,34,2.2793 +CN1CCN(c2cccc(Nc3nc4c(NCc5cccnc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1,7.11,,37,2.627600000000001 +CCCS(=O)(=O)N1CCCC(NC(=O)Nc2cnc3[nH]ccc3n2)C1,7.11,,25,1.2835999999999994 +CC(C)(O)C1CN(C2CCC(n3cc(C(N)=O)c(Nc4ccc(C(F)(F)F)cc4)n3)C(C#N)C2)C1,7.11,,35,3.680480000000002 +N#CC1CC(O)CCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1,7.12,,28,2.5526800000000005 +COc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1,7.12,,33,2.6468000000000007 +N#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1,7.12,,24,3.119580000000001 +N#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1,7.12,,24,2.5145800000000005 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCCC(C#N)C2)CC1,7.12,,29,2.46988 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3cccc(C4CCN(CC(=O)N(C)C)CC4)c3)nc12,7.12,,40,5.434900000000005 +CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,7.12,,21,1.7245 +N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1,7.12,,31,3.0784800000000008 +[C-]#[N+]C1CC(OCC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1,7.12,,29,3.0677900000000005 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12,7.13,,36,5.641900000000005 +COc1ncc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(CC(=O)N(C)C)CC4)cc3)nc12,7.13,,40,4.829900000000004 +COc1cnc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)cn1,7.13,,30,3.4055000000000017 +[C-]#[N+]C1=CCCC(OCC2CC2)C1,7.13,,13,2.768690000000001 +Nc1ncc(C(=O)Nc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12,7.14,,31,4.634400000000003 +CCOC(=O)c1c[nH]c2ncnc(-c3cccc(OCC(F)(F)F)c3)c12,7.14,,26,3.742700000000002 +CC1CCCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)C1,7.14,,28,2.9662000000000006 +Cc1ccc(Cl)cc1-n1cc(-c2cc(N)ncn2)cc1C(N)=O,7.14,,23,2.5772199999999996 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+Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1=O,7.16,,47,4.785220000000005 +CCOc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)(=O)=O)CC4)nc12,7.16,,36,3.983800000000003 +Cc1ccccc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12,7.16,,26,2.2727199999999996 +N#CC1CC(O)CCC1n1cc(C(N)=O)c(Nc2ccccc2)n1,7.16,,24,1.95128 +N#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)n1,7.17,,39,4.623880000000004 +[C-]#[N+]C1CC(N2CCC2)CCC1n1cc(Nc2ccc(OC(F)F)nc2)c(C(N)=O)c1,7.17,,31,3.4141900000000014 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(C#N)CC2)CC1,7.17,,29,2.46988 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(C(C)(C)O)CC2)CC1,7.17,,31,2.717200000000001 +Cc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O,7.17,,25,3.247720000000001 +CN1CCN(c2cc(Oc3c(F)cccc3F)nc(-n3cnc4ccncc43)n2)CC1,7.17,,31,3.032800000000001 +N#CC1CC(NC(C2CC2)C(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1,7.17,,36,4.908280000000003 +CCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)OCO4)c12,7.18,,23,2.5303000000000004 +O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,7.18,,31,1.6153999999999997 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(c3nc(CS(C)(=O)=O)no3)CC2)CC1,7.18,,37,2.041499999999999 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(Cc3ccccc3)C2)CC1,7.18,,33,3.7989000000000024 +CN1CCN(c2cccc(Nc3nc4c(NCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1,7.18,,37,3.2326000000000024 +COc1cc(C(F)F)ccc1-c1cccn2nc(Nc3ccc(C4CCNCC4)cc3)nc12,7.18,,33,5.553100000000005 +Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(N)n2)n1C,7.18,,24,2.79202 +N#CC1CC(O)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)nc2)n1,7.19,,28,2.36508 +CC(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)C(C#N)C1)C1CC1,7.19,,34,4.245680000000002 +Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1,7.19,,26,2.998940000000001 +N#CC1CC(NCC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1,7.19,,32,3.977380000000002 +NC(=O)c1cc(-c2ccccc2)sc1Nc1ccccn1,7.19,,21,3.6526000000000014 +CCc1ccc(COCC2CCN(S(=O)(=O)CC3CCC(N(C)c4[nH]cnc5nccc4-5)CC3)C2)nc1,7.2,,37,3.730400000000002 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCCC3(CNC(=O)C3)C2)CC1,7.2,,32,1.8363999999999994 +CCNC(C)C1CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)C1,7.2,,31,2.5542000000000007 +COCC(C)(C)N(C)C1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)C(C#N)C1,7.2,,32,3.9691800000000015 +N#CC1CC(N2CC(O)(C(F)(F)F)C2)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1,7.21,,36,3.586780000000001 +CCOC(=O)c1cnc2nc[nH]c(C3=CCCCC3)c1-2,7.21,,20,3.0436000000000014 +CCOC(=O)c1c[nH]c2ncnc(-c3cccc(OCc4ccccc4)c3)c12,7.21,,28,4.380600000000003 +CCOC(=O)c1c[nH]c2ncnc(-c3cc4ccccc4o3)c12,7.21,,23,3.5478000000000014 +CCC1(C(N)=O)CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)CC1,7.21,,32,2.211800000000001 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(NC(=O)C(F)(F)F)C2)CC1,7.21,,33,1.9870999999999996 +Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncc2C1=O,7.21,,48,5.319120000000004 +CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc4c(-c5ccc(C#N)cc5)cccn4n3)cc2)CC1,7.21,,37,6.126080000000006 +CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc5c(c4)CCNCC5)nc23)c(OCC(F)F)c1,7.21,,36,3.8755000000000024 +NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,7.21,,18,2.0046000000000004 +CC1(O)CC(Nc2c(C(N)=O)cnn3cccc23)C(C)(C)C1,7.21,,22,1.7846999999999995 +CC1(N)CCC(Nc2c(C(N)=O)cnn3cccc23)C1(C)C,7.21,,22,1.7511000000000003 +N#CC1CC(N2CC3(CCC3)C2)CCC1n1cc(C(N)=O)c(Nc2ccccc2)n1,7.21,,30,3.4448800000000004 +O=c1cc(-c2nc(-c3ccc(-c4nnn[nH]4)cc3)[nH]c2-c2ccc(F)cc2)cc[nH]1,7.21,,30,3.4182000000000006 +CC1CN(C2CCC(n3cc(C(N)=O)c(Nc4ccc(C(F)(F)F)cc4)n3)C(C#N)C2)C1,7.21,,32,3.9294800000000025 +CC(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)C(C#N)C1)C1CC1,7.21,,36,3.6405800000000026 +[C-]#[N+]C1CC(O)CCC1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1,7.21,,29,2.9979900000000006 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCC(COCC3CC3)CC2)CC1,7.22,,33,3.3729000000000013 +COc1ccc(Nc2nc3c(N4CCN(S(C)(=O)=O)CC4)cccn3n2)cc1,7.22,,28,1.5630999999999993 +CN1CCN(c2cccc(Nc3nc4c(Nc5cccnc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1,7.22,,36,2.759100000000001 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(CC(=O)N(C)C)CC4)cc3)nc12,7.22,,40,5.434900000000005 +Cn1cc(-c2cc(Nc3nn(C4CCCCC4C#N)cc3C(N)=O)ccn2)cn1,7.22,,29,2.7759800000000006 +N#CC1CCCC(F)C1n1cc(C(N)=O)c(Nc2ccccc2)n1,7.22,,24,2.9284800000000004 +CC(Nc1cc(N2CCC(O)C2)nc(-n2cnc3ccncc32)n1)c1ccccc1,7.23,,30,2.954600000000001 +[C-]#[N+]C1CC(O)(C2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1,7.23,,29,3.6720900000000007 +CC1(CNC(=O)C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)COC1,7.23,,33,3.0126800000000014 +Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C(N)=O,7.23,,36,4.6948200000000035 +CN(c1[nH]cnc2nccc1-2)C1CCC(C[SH]2(=O)NC3CCCCC3CO2)CC1,7.23,,29,2.929800000000001 +CN(C)C1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)C(C#N)C1,7.24,,28,3.313080000000001 +CNC(=O)c1cnc(N)c2cc(-c3ccccc3)sc12,7.24,,20,2.905100000000001 +CC(NC(=O)c1c[nH]c2ncc(-c3cnc4cc(Cl)ccn34)nc12)C(=O)N1CC(C#N)C1,7.24,,32,2.02628 +COc1cccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)c1OC,7.24,,32,4.624100000000002 +N#CC1CC(C(=O)NC(C2CC2)C(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1,7.24,,35,4.3170800000000025 +Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCCO,7.24,,26,2.4048200000000013 +N#CC1CC(NCc2ccccc2)CCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1,7.25,,32,3.2828800000000005 +O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOc2c(F)cccc21,7.25,,31,3.6229000000000022 +CC(Nc1cc(-c2cccc(C#N)c2)nc(-n2cnc3ccncc32)n1)c1ccccc1,7.25,,32,4.922280000000002 +CC(NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1,7.25,,34,2.4043800000000006 +COCC1CCCN1S(=O)(=O)CC1CCC(N(C)c2[nH]cnc3nccc2-3)CC1,7.25,,29,2.3451000000000004 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CC(C)(CO)C(C)(CO)C2)CC1,7.25,,32,1.5470999999999995 +CC(C)Oc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12,7.25,,31,4.615300000000003 +CC(C)CS(=O)(=O)N1CC(C)CC(NC(=O)Nc2cnc3[nH]ccc3n2)C1,7.25,,27,1.7755999999999992 +CNC1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1,7.25,,26,2.3174800000000007 +N#CC1CCC(NCc2ccccc2)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1,7.26,,32,3.887880000000002 +CN(c1[nH]cnc2nccc1-2)C1CCC(CS(=O)(=O)N2CCCC(C(F)(F)F)C2)CC1,7.26,,31,3.508600000000002 +CCCS(=O)(=O)CC1CCCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)C1,7.26,,34,2.7711000000000015 +CCC1(CO)CCN(S(=O)(=O)CC2CCC(N(C)c3[nH]cnc4nccc3-4)CC2)C1,7.26,,30,2.3286999999999995 +COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12,7.26,,39,4.656100000000005 +COc1ccccc1CNc1cccn2nc(Nc3ccncc3)nc12,7.26,,26,3.488600000000001 +N#CC1CC(NCCC(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1,7.26,,37,3.794480000000002 +CS(=O)(=O)N1CCc2oc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3F)cc2C1,7.26,,35,3.4116000000000017 +CCOC(=O)c1cnc2nc[nH]c(-c3cc4ccccc4s3)c1-2,7.27,,23,3.967900000000002 +CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cc1,7.27,,34,3.0158000000000014 +COc1cccc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nn23)c1,7.27,,31,3.9003000000000023 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+CNCCC=C1c2ccccc2CCc2ccccc21,0.0,,20,3.826400000000003 +Nc1ncnc2[nH]cnc12,,,10,-0.0648999999999999 +CCC(C)C(N)C(=O)O,0.36,,9,0.44439999999999996 +Nc1nc2[nH]cnc2c(=O)[nH]1,,,11,-0.7716000000000003 +NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0.02,,27,1.6254000000000004 +O=C(O)c1ccc(Cl)cc1,0.01,,10,2.0382 +N=C(N)NCCCC(N)C(=O)O,,,12,-1.338429999999999 +BrCBr,0.02,,3,1.7337 +CCBr,0.04,,3,1.4012 +ClCBr,0.03,,3,1.5776 +CCC,0.04,,3,1.4163 +C#CC,0.23,,3,0.6395 +CCCl,0.06,,3,1.2451 +CCI,0.04,,3,1.4413 +CCN,,,3,-0.03499999999999981 +CC#N,0.3,,3,0.52988 +CC=O,0.62,,3,0.2052 +ClCCl,0.04,,3,1.4215 +FCF,0.13,,3,0.8829 +ICI,0.02,,3,1.8139 +NC=O,,,3,-0.8985000000000001 +S=C=S,0.1,,3,1.0181 +C1CC1,0.07,,3,1.1703 +C1CO1,0.96,,3,0.016600000000000004 +BrC(Br)Br,0.0,,4,2.4547 +CC(C)Br,0.02,,4,1.7897 +ClC(Cl)Br,0.01,,4,2.1425 +CC(C)C,0.02,,4,1.6622999999999999 +CC(C)Cl,0.02,,4,1.6336 +CC(C)I,0.01,,4,1.8298 +CC(C)N,0.44,,4,0.35350000000000004 +CC(Cl)Cl,0.02,,4,1.81 +C=C(Cl)Cl,0.01,,4,1.9352 +CC(F)F,0.05,,4,1.2714 +C=C(F)F,0.04,,4,1.3965999999999998 +FC(Cl)Cl,0.02,,4,1.7171 +FC(F)Cl,0.04,,4,1.4478 +FC(F)F,0.07,,4,1.1784999999999999 +CN(C)C,0.66,,4,0.17779999999999996 +C[N+](=O)[O-],,,4,-0.10710000000000008 +CC1CO1,0.39,,4,0.4051 +FC(F)(F)Br,0.01,,5,1.9011 +CC(C)(C)N,0.18,,5,0.7436 +CC(C)(C)O,0.17,,5,0.7771999999999999 +FC(Cl)(Cl)Cl,0.01,,5,2.2836 +FC(F)(Cl)Cl,0.01,,5,2.0143 +FC(F)(F)Cl,0.02,,5,1.7449999999999999 +FC(F)(F)F,0.03,,5,1.4756999999999998 +C[Si](C)(C)C,0.01,,5,1.9544 +OCC(Br)(Br)Br,0.02,,6,1.8172000000000001 +CCC(C)(C)C,0.0,,6,2.442500000000001 +CC(C)(C)CO,0.09,,6,1.0248 +CCC(C)(C)O,0.07,,6,1.1673 +O=CC(Cl)(Cl)Cl,0.03,,6,1.5555 +OCC(F)(F)F,0.29,,6,0.5410000000000001 +CC(=O)C(C)(C)C,0.02,,7,1.6215 +CC(C)(C)C(=O)O,0.08,,7,1.1171 +CC(Cl)(Cl)C(=O)O,0.05,,7,1.2648 +ClC(Cl)C(Cl)(Cl)Cl,0.0,,7,3.1603000000000003 +O=C(O)C(Cl)(Cl)Cl,0.04,,7,1.4412 +O=[N+]([O-])C(Cl)(Cl)Cl,0.03,,7,1.5908 +FC(F)(Cl)C(F)(Cl)Cl,0.0,,8,2.9189 +FC(F)(Cl)C(F)(F)Cl,0.0,,8,2.6495999999999995 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+CC1(C)NC(=O)NC1=O,,,9,-0.3956000000000001 +CCOP(=O)(C#N)N(C)C,0.06,,10,1.25868 +O=C(O)CC(O)(CC(=O)O)C(=O)O,,,13,-1.2484999999999995 +CCC(CO)(CO)CO,,,9,-0.6403000000000001 +C#CC1(O)CCCCC1,0.05,,9,1.3148 +CCOP(=O)(CC)OCC,0.01,,10,2.2724 +CCOP(=O)(OCC)OCC,0.01,,11,2.2039999999999997 +CCCCSP(=O)(SCCCC)SCCCC,0.0,,17,6.694400000000005 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.0,,26,4.594400000000005 +CC1=CC(=O)CC(C)(C)C1,0.0,,10,2.3218000000000005 +CCO[Si](C)(C)OCC,0.02,,9,1.7612 +CC(C)(C#N)N=NC(C)(C)C#N,0.01,,12,2.04296 +C=CC(C)(O)CCC=C(C)C,0.0,,11,2.6698000000000013 +C=CC(=C)C,0.02,,5,1.7485 +CC(C)CN,0.25,,5,0.6011000000000001 +CC(C)C#N,0.07,,5,1.16598 +CC(C)CO,0.23,,5,0.6347 +CCC(C)Cl,0.01,,5,2.0237 +CC(Cl)CCl,0.01,,5,1.8525 +CCC(C)O,0.17,,5,0.7771999999999999 +CCC(C)=O,0.1,,5,0.9854 +CC(O)CN,,,5,-0.6741000000000001 +CC(O)C#N,,,5,-0.10922000000000004 +ClCC(Cl)Cl,0.01,,5,2.0289 +ClC=C(Cl)Cl,0.0,,5,2.5017000000000005 +CCC(N)=O,,,5,-0.11829999999999996 +C=CC(N)=O,,,5,-0.3423 +NC(=O)CCl,,,5,-0.2895000000000001 +O=C(O)CBr,0.34,,5,0.46590000000000004 +CCC(=O)O,0.33,,5,0.481 +C=CC(=O)O,0.55,,5,0.25699999999999995 +O=C(O)CCl,0.49,,5,0.3098 +O=C(O)CO,,,5,-0.9367000000000001 +CNC(C)=O,,,5,-0.24770000000000003 +COC(C)=O,0.66,,5,0.17930000000000001 +CC[N+](=O)[O-],0.52,,5,0.2829999999999999 +CC(C)C(C)C,0.01,,6,2.2984 +CC(C)C(=O)O,0.19,,6,0.727 +ClC(Cl)C(Cl)Cl,0.0,,6,2.5938 +C=C(C)C(N)=O,0.9,,6,0.047799999999999954 +C=C(C)C(=O)O,0.23,,6,0.6471 +O=C(O)C(Cl)Cl,0.13,,6,0.8747 +CC(C)[N+](=O)[O-],0.21,,6,0.6715 +CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,,,33,-1.2435999999999974 +CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,,17,3.423700000000002 +Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0.02,,17,1.6838000000000002 +Cc1ccc(S(=O)(=O)N(C)N=O)cc1,0.05,,14,1.29692 +NNS(=O)(=O)c1ccccc1,,,11,-0.1614000000000002 +CC(=O)OC(C)(C)C1CC=C(C)CC1,0.0,,14,3.0745000000000013 +COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.14,,19,0.8681999999999999 +CCOS(=O)(=O)c1ccc(C)cc1,0.02,,13,1.72022 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+O=C(O)C1c2ccccc2Oc2ccccc21,0.0,,17,3.0088000000000017 +CNc1cccc2c1C(=O)c1ccccc1C2=O,0.0,,18,2.5037000000000003 +Nc1cccc2c1C(=O)c1ccccc1C2=O,0.01,,17,2.0442 +O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,0.0,,26,4.083000000000003 +O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,,14,4.8618 +O=c1c(=O)c2cccc3cccc1c32,0.01,,14,2.2188 +O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,,18,4.209900000000002 +O=C1c2ccccc2C(=O)C1c1ccccc1,0.0,,17,2.849400000000001 +O=C1CCC(=O)N1c1ccccc1,0.05,,13,1.3399999999999999 +c1cc2c3c(cccc3c1)CC2,0.0,,12,2.9384000000000006 +Cc1c[nH]c2ccccc12,0.0,,10,2.4763200000000003 +Cc1cccc(C(=O)O)c1O,0.04,,11,1.39882 +Cc1cccc([N+](=O)[O-])c1C,0.01,,11,2.21164 +Cc1c(Cl)cccc1[N+](=O)[O-],0.0,,11,2.5566200000000006 +CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,0.0,,28,4.477900000000005 +Cn1ccc(=O)c2ccccc21,0.03,,12,1.5385 +Oc1cccc2c(O)cccc12,0.01,,12,2.2509999999999994 +Cn1cnc2c1c(=O)[nH]c(=O)n2C,,,13,-1.0397 +O=C1C=C(O)C(=O)c2ccccc21,0.03,,13,1.5075 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+ClC1C(Br)C(Br)C(Br)C(Br)C1Br,0.0,,12,4.424900000000002 +Cc1c(C)c(C)c(C)c(C)c1C,0.0,,12,3.5371200000000025 +Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,,12,4.6592 +CCOC(=O)C(O)C(O)C(=O)OCC,,,14,-1.1656000000000004 +Cc1cc(O)cc(C)c1Cl,0.0,,10,2.662440000000001 +Oc1c(Cl)cc(Cl)cc1Cl,0.0,,10,3.3523999999999994 +CCC(CC)C(=O)O,0.03,,8,1.5072 +C=CN1CCCC1=O,0.18,,8,0.7523 +O=C(O)c1ccsc1,0.04,,8,1.4463 +O=C(O)c1ccco1,0.11,,8,0.9778 +CC(=O)c1cccs1,0.01,,8,1.9507 +FC(F)(F)c1ccccc1Cl,0.0,,11,3.3588000000000005 +Nc1ccccc1C(F)(F)F,0.01,,11,2.2876000000000003 +CC(C)(C)c1ccccc1O,0.0,,11,2.6897000000000015 +Cc1ccccc1S(N)(=O)=O,0.23,,11,0.6424200000000001 +Nc1ccc(S(=O)(=O)O)c(N)c1,0.8,,12,0.09769999999999995 +O=C(O)c1ccccc1Br,0.01,,10,2.1473000000000004 +O=C(O)c1ccccc1I,0.01,,10,1.9894 +NC(=O)c1ccccc1N,0.43,,10,0.3677 +CC(C)c1ccccc1O,0.0,,10,2.5156000000000014 +Cc1ccccc1[N+](=O)[O-],0.01,,10,1.9032200000000001 +O=[N+]([O-])c1ccccc1Cl,0.01,,10,2.2482000000000006 +Nc1ccccc1[N+](=O)[O-],0.07,,10,1.177 +O=[N+]([O-])c1ccccc1O,0.05,,10,1.3003999999999998 +CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.0,,17,2.7221000000000015 +O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,0.08,,16,1.1167999999999996 +NC(=O)c1ccccc1C(N)=O,,,12,-0.11559999999999981 +O=C(O)c1ccccc1C(=O)O,0.08,,12,1.083 +O=C1NC(=O)C(c2ccccc2)N1,0.27,,13,0.5670999999999999 +CC(=O)Nc1ccccc1C(=O)O,0.05,,13,1.3432 +O=C(O)c1cc(Br)ccc1O,0.01,,11,1.8528999999999995 +Cc1ccc(O)c(C(=O)O)c1,0.04,,11,1.39882 +Cc1ccc(Cl)cc1[N+](=O)[O-],0.0,,11,2.5566200000000006 +O=[N+]([O-])c1cc(Cl)ccc1Cl,0.0,,11,2.9016 +Nc1ccc(Cl)cc1[N+](=O)[O-],0.01,,11,1.8304 +O=[N+]([O-])c1cc(Cl)ccc1O,0.01,,11,1.9537999999999998 +Cc1cc(O)c(C(C)C)cc1Cl,0.0,,12,3.477420000000002 +O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,0.0,,12,3.5550000000000006 +COC(=O)c1ccccc1C,0.02,,11,1.78162 +CCC(C)c1ccccc1O,0.0,,11,2.9057000000000017 +CC1CCC(C(C)C)C(O)C1,0.0,,11,2.4395000000000007 +CC1=CC(=O)C(C(C)C)CC1,0.0,,11,2.567800000000001 +CC(C)=C1CCC(C)CC1=O,0.0,,11,2.711900000000001 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+c1ccc(-c2cnc(-c3ccccc3)o2)cc1,0.0,,17,4.008600000000002 +c1ccc2nc3ccccc3nc2c1,0.0,,14,2.7830000000000013 +c1ccc2c(c1)Cc1ccccc1O2,0.0,,14,3.3831000000000016 +c1ccc2c(c1)Nc1ccccc1S2,0.0,,14,3.894800000000001 +c1ccc2c(c1)Sc1ccccc1S2,0.0,,14,4.302400000000001 +Brc1ccc(-c2ccc(Br)cc2)cc1,0.0,,14,4.878600000000002 +Nc1ccc(-c2ccc(N)cc2)cc1,0.0,,14,2.5180000000000007 +O=C(O)c1ccc(-c2ccccc2)cc1,0.0,,15,3.051800000000001 +O=[N+]([O-])c1ccc(-c2ccccc2)cc1,0.0,,15,3.261800000000001 +c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,0.0,,18,5.0206000000000035 +COc1ccc(OC)c(C=O)c1,0.03,,12,1.5163 +COc1ccc2ccccc2c1,0.0,,12,2.8484000000000007 +COc1ccc(C(=O)O)cc1OC,0.04,,13,1.402 +O=C(O)c1ccc2ccccc2c1,0.0,,13,2.5380000000000003 +COc1ccccc1OCC(O)CO,0.37,,14,0.4272000000000001 +COc1ccccc1NC(C)=O,0.02,,12,1.6535999999999997 +CCC(=O)c1ccccc1,0.01,,10,2.2793 +COC(=O)c1ccccc1,0.03,,10,1.4732 +COC(=O)c1cccnc1,0.14,,10,0.8681999999999999 +CN(C=O)c1ccccc1,0.05,,10,1.2792 +Cc1cc(Cl)ccc1OC(C)C(=O)O,0.0,,14,2.5003199999999994 +CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,0.0,,15,3.4987000000000013 +O=C(O)COc1cc(Cl)c(Cl)cc1Cl,0.0,,14,3.1102000000000007 +CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0,,18,4.368900000000003 +CCOC(=O)c1ccccc1,0.01,,11,1.8633 +O=C(OC(=O)c1ccccc1)c1ccccc1,0.0,,17,2.6838000000000006 +O=C(Nc1ccccc1)c1ccccc1,0.0,,15,2.938900000000001 +O=C(Oc1ccccc1)c1ccccc1,0.0,,15,2.905800000000001 +CCOC(=O)CC(=O)c1ccccc1,0.02,,14,1.8225 +CNCC(O)c1ccc(O)cc1,0.23,,12,0.645 +CCOC(=O)c1ccc(N)cc1,0.04,,12,1.4455 +CCCOC(=O)c1ccc(N)cc1,0.01,,13,1.8356 +CCCOC(=O)c1ccc(O)cc1,0.01,,13,1.9589999999999999 +O=C(OCc1ccccc1)c1ccc(O)cc1,0.0,,17,2.749200000000001 +CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.03,,18,1.4835 +CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.02,,17,1.7379 +CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0.0,,19,2.617000000000001 +CCCCOC(=O)c1ccc(N)cc1,0.01,,14,2.2257 +CCCCOC(=O)c1ccc(O)cc1,0.0,,14,2.349100000000001 +O=C(OCCO)c1ccccc1,0.15,,12,0.8357 +O=C(OOC(=O)c1ccccc1)c1ccccc1,0.0,,18,2.615400000000001 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+Oc1ccccc1Cl,0.01,,8,2.0456000000000003 +NC1CC1c1ccccc1,0.03,,10,1.5011999999999999 +Cc1ccc(C)c(C)c1,0.0,,9,2.611860000000001 +Cc1ccc(N)cc1C,0.01,,9,1.88564 +Cc1ccc(O)cc1C,0.01,,9,2.0090399999999997 +Cc1ccc(N)c(C)c1,0.01,,9,1.88564 +Cc1cc(O)ccc1O,0.04,,9,1.4062199999999998 +Cc1ccc(C)c(Cl)c1,0.0,,9,2.9568400000000015 +Cc1ccc(Cl)cc1Cl,0.0,,9,3.301820000000001 +Cc1ccc(Cl)c(Cl)c1,0.0,,9,3.301820000000001 +Nc1ccc(Cl)c(Cl)c1,0.0,,9,2.5756000000000006 +Oc1ccc(Cl)c(Cl)c1,0.0,,9,2.6990000000000007 +Cc1ccc(C)c(N)c1,0.01,,9,1.8856399999999998 +Cc1ccc(N)cc1N,0.07,,9,1.1594200000000001 +Nc1cc(Cl)ccc1Cl,0.0,,9,2.5756000000000006 +Nc1ccc(Cl)cc1N,0.03,,9,1.5044 +Cc1ccc(O)c(N)c1,0.05,,9,1.2828199999999998 +Nc1cc(Cl)ccc1O,0.02,,9,1.6278 +Cc1ccc(C)c(O)c1,0.01,,9,2.0090399999999997 +Oc1ccc(Cl)c(O)c1,0.02,,9,1.7511999999999999 +Cc1cnc(C)c(Cl)n1,0.02,,9,1.74684 +CCOC(=O)C(=O)OCC,0.77,,10,0.11260000000000003 +Cc1cc(C)c(C)cc1C,0.0,,10,2.9202800000000018 +Clc1cc(Cl)c(Cl)cc1Cl,0.0,,10,4.3002 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+O=[N+]([O-])c1cccc(C(F)(F)F)c1,0.0,,13,2.613600000000001 +Cc1ccc(C(C)(C)C)cc1,0.0,,11,3.2925200000000014 +CC(C)(C)C1CCC(O)CC1,0.0,,11,2.5836000000000006 +CC(C)(C)c1ccc(O)cc1,0.0,,11,2.689700000000001 +CC1=CCC(C(C)(C)O)CC1,0.0,,11,2.503700000000001 +CS(=O)(=O)c1ccc(Cl)cc1,0.02,,11,1.7435 +NS(=O)(=O)c1ccc(Cl)cc1,0.1,,11,0.9874000000000003 +CC(C)(C)c1ccc(C(=O)O)cc1,0.0,,13,2.6823000000000006 +OB(O)c1ccccc1,,,9,-0.6336000000000004 +CC(C)c1ccccc1,0.0,,9,2.8100000000000014 +C=C(C)c1ccccc1,0.0,,9,2.7197000000000005 +CC(=O)c1ccccc1,0.01,,9,1.8892 +O=C(O)C1CCCCC1,0.02,,9,1.6513 +NC(=O)c1cccnc1,0.66,,9,0.18050000000000016 +O=[N+]([O-])c1ccccc1,0.03,,9,1.5948 +NC(=O)c1cnccn1,,,9,-0.4245000000000001 +O=C(O)c1ccccn1,0.17,,9,0.7797999999999999 +CC(=O)c1cccc(Cl)c1,0.0,,10,2.542600000000001 +CC(=O)c1cccc(N)c1,0.03,,10,1.4714 +Cc1cccc(C(=O)O)c1,0.02,,10,1.69322 +Nc1cccc(C(=O)O)c1,0.11,,10,0.9670000000000001 +O=C(O)c1cccc(O)c1,0.08,,10,1.0903999999999998 +CN(C)c1cccc(O)c1,0.03,,10,1.4582 +Cc1cccc([N+](=O)[O-])c1,0.01,,10,1.90322 +Nc1cccc([N+](=O)[O-])c1,0.07,,10,1.177 +O=C(O)c1cc(O)cc(O)c1,0.16,,11,0.7959999999999998 +COC(=O)c1cc(O)c(O)c(O)c1,0.26,,13,0.5899999999999996 +O=[N+]([O-])c1cc(Br)c(O)c(Br)c1,0.0,,12,2.8254 +Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,0.0,,12,2.4838000000000005 +O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.06,,15,1.2011999999999998 +O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.04,,15,1.4111999999999998 +COC(=O)c1cccc(C)c1,0.02,,11,1.7816199999999998 +C=C(C)C1CC=C(C)C(O)C1,0.01,,11,2.2797 +O=C(O)c1ccc(O)c(O)c1,0.16,,11,0.7959999999999998 +Cc1ccc([N+](=O)[O-])cc1C,0.01,,11,2.21164 +O=[N+]([O-])c1ccc(Cl)c(Cl)c1,0.0,,11,2.901600000000001 +Cc1ccc([N+](=O)[O-])cc1N,0.03,,11,1.4854199999999997 +Nc1ccc([N+](=O)[O-])cc1N,0.17,,11,0.7592000000000001 +Nc1cc([N+](=O)[O-])ccc1O,0.13,,11,0.8825999999999998 +COc1ccc([N+](=O)[O-])cc1N,0.07,,12,1.1855999999999998 +O=C(O)c1ccc([N+](=O)[O-])cc1Cl,0.01,,13,1.9464 +O=Cc1cccc([N+](=O)[O-])c1,0.04,,11,1.4073 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+Oc1cccnc1,0.16,,7,0.7871999999999999 +CN1CCOCC1,,,7,-0.05160000000000009 +Brc1ccccn1,0.01,,7,1.8440999999999996 +Cc1ccccn1,0.04,,7,1.39002 +Cc1cnccn1,0.16,,7,0.7850199999999998 +Clc1ccccn1,0.02,,7,1.7349999999999997 +O=c1cccc[nH]1,0.42,,7,0.37489999999999996 +C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,0.06,,20,1.2582 +CCCCNC(=S)NCCCC,0.01,,12,2.0507 +C=CCCC(C)=O,0.03,,7,1.5416 +CCCCC(=O)O,0.05,,7,1.2612 +CC(C)OCCO,0.39,,7,0.4037 +CCCOC(C)=O,0.11,,7,0.9595 +BrCCCBr,0.01,,5,2.1663000000000006 +CCCCBr,0.01,,5,2.1814 +CCCCC,0.01,,5,2.1965000000000003 +CCCCCl,0.01,,5,2.0253 +ClCCCBr,0.01,,5,2.0102 +CCCCN,0.18,,5,0.7452000000000001 +CCCC#N,0.05,,5,1.31008 +C=CCC#N,0.08,,5,1.08608 +NCCCN,,,5,-0.7060999999999997 +N#CCC#N,0.38,,5,0.42366000000000004 +N#CCCO,,,5,-0.10762 +CCCCS,0.02,,5,1.7163 +CNCCO,,,5,-0.8019000000000001 +COCCO,,,5,-0.37489999999999996 +COCOC,0.58,,5,0.23670000000000002 +CCNCC,0.24,,5,0.6157999999999999 +C=COCC,0.07,,5,1.1664 +CCOC=O,0.66,,5,0.17930000000000001 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+CCCOc1ccc([N+](=O)[O-])cc1NC(C)=O,0.0,,17,2.3420000000000005 +c1cc(-c2ccncc2)ccn1,0.01,,12,2.1435999999999993 +ClCCN(CCCl)c1ccccc1,0.0,,13,2.970600000000001 +CC(C)CCC(=O)c1ccoc1,0.0,,12,2.898500000000001 +COC(=O)C(=O)OC,,,8,-0.6676000000000002 +CC1=CC(=O)C=CC1=O,0.23,,9,0.6407 +Nc1ccc(Cl)cc1Cl,0.0,,9,2.5756000000000006 +CCC(=O)OC,0.27,,6,0.5694 +Cc1cccs1,0.01,,6,2.05652 +CC(=O)N=c1sc(S(N)(=O)=O)nn1C,,,14,-1.4237999999999997 +CC1=CC2C(CC1)C2(C)C,0.0,,10,2.9987000000000013 +O=[N+]([O-])c1cccc(O)c1,0.05,,10,1.3004 +COc1cccc([N+](=O)[O-])c1,0.02,,11,1.6033999999999997 +O=Cc1ccc([N+](=O)[O-])cc1,0.04,,11,1.4073 +N#CCc1ccc([N+](=O)[O-])cc1,0.02,,12,1.66088 +CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,0.0,,17,4.257200000000004 +N#CC(C#N)=NNc1cccc(Cl)c1,0.01,,14,2.1550599999999998 +CC(=O)Nc1ccc(C(=O)O)cc1,0.05,,13,1.3432 +COC(=O)CC(C)C,0.06,,8,1.2055 +NCC(=O)NCC(=O)NCC(=O)O,,,13,-2.737899999999999 +NCC(=O)NCC(=O)O,,,9,-1.8540999999999999 +OCC1CO1,,,5,-0.6225 +CN=C=S,0.19,,4,0.7190000000000001 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+Oc1ccc2cc(O)ccc2c1,0.01,,12,2.2510000000000003 +c1ccc(-c2ccncc2)nc1,0.01,,12,2.1435999999999993 +c1ccc(-c2cccnc2)nc1,0.01,,12,2.1435999999999993 +CC(=O)OC(OC(C)=O)c1ccccc1,0.02,,15,1.8114 +O=[N+]([O-])c1ccc2ccccc2c1,0.0,,13,2.748000000000001 +O=C(O)Cc1ccc2ccccc2c1,0.0,,14,2.4669000000000008 +Cc1cc2nc[nH]c2cc1C,0.01,,11,2.17974 +S=c1[nH]c2ccccc2[nH]1,0.01,,10,2.2254899999999997 +Brc1ccccc1Br,0.0,,8,3.2116000000000007 +Oc1cc(Cl)ccc1Cl,0.0,,9,2.699 +CCC(O)CC,0.07,,6,1.1673 +C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,0.0,,22,4.002000000000003 +C=C(C)C(=O)OC(C)(C)C,0.01,,10,1.9042 +CC(C)(C)c1cccc(O)c1,0.0,,11,2.689700000000001 +CC(C)(C)c1cccc(C(C)(C)C)n1,0.0,,14,3.6766000000000023 +CC(=O)c1cccc(C)c1,0.01,,10,2.1976200000000006 +O=C(O)c1cccc(Br)c1,0.01,,10,2.1473000000000004 +O=[N+]([O-])c1cccc(Br)c1,0.0,,10,2.3573000000000004 +O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,0.06,,13,1.2086 +COc1cccc(C(C)=O)c1,0.01,,11,1.8978 +COc1cccc(C(=O)O)c1,0.04,,11,1.3934 +CC1=CCC(=C(C)C)CC1,0.0,,10,3.453000000000002 +O=C(O)c1ccc(Br)cc1,0.01,,10,2.1473000000000004 +O=[N+]([O-])c1ccc(Br)cc1,0.0,,10,2.3573000000000004 +COCc1ccc([N+](=O)[O-])o1,0.05,,11,1.3342 +CC(=O)c1ccc(C(=O)O)cc1,0.03,,12,1.5874000000000001 +OCc1ccncc1,0.27,,8,0.5739 +O=Nc1ccccc1,0.01,,8,2.0845 +OCc1ccccn1,0.27,,8,0.5739 +Cc1cccc(CO)c1,0.03,,9,1.48732 +O=Cc1cccc(Cl)c1,0.01,,9,2.1525 +CN(C)C(=O)Nc1cccc(Cl)c1,0.0,,13,2.4335000000000004 +CC(=O)Nc1cccc(C(=O)O)c1,0.05,,13,1.3432 +O=C(O)COc1cc(Cl)cc(Cl)c1,0.0,,13,2.4568000000000003 +O=C(CCl)Nc1ccccc1,0.01,,11,1.8639 +CC(=O)Nc1cccc(Cl)c1,0.01,,11,2.2984 +COc1cccc(NC(C)=O)c1,0.02,,12,1.6535999999999997 +O=C(O)COc1ccc(Cl)c(Cl)c1,0.0,,13,2.4568000000000003 +O=C(O)COc1cccc(Cl)c1,0.02,,12,1.8034000000000001 +CC(=O)NCc1ccccc1,0.05,,11,1.3227 +CNCCc1ccccc1,0.04,,10,1.4485 +CCc1ccc(N)cc1,0.01,,9,1.8312 +Cc1ccc(CO)cc1,0.03,,9,1.48732 +NNc1ccc(Br)cc1,0.02,,9,1.7347000000000001 +CCCC(O)CCC,0.01,,8,1.9475 +CCCCC(O)CCC,0.0,,9,2.3376 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+Cc1csc(C=Cc2ccc([N+](=O)[O-])o2)n1,0.0,,16,3.123120000000002 +COc1ccc2c(c1)N=C(C)NS2(=O)=O,0.09,,15,1.0369999999999997 +Clc1cccc(Oc2ccccc2)c1,0.0,,14,4.1323000000000025 +C=CCOc1ccccc1OCC(O)CNC(C)C,0.01,,19,1.9890999999999999 +Cc1cc(=O)oc2c1ccc1occc12,0.0,,15,2.847620000000001 +O=C1NC(=O)C(c2ccccc2)C1=O,,,14,-0.0043000000000001926 +Cn1c(=O)cnc2ccccc21,0.12,,12,0.9335 +CC(=O)Nc1cnc2ccccc2n1,0.03,,14,1.5881999999999996 +NC(=O)c1cnc2ccccc2c1,0.05,,13,1.3337 +Clc1nc(-c2ccccc2)nc2ccccc12,0.0,,17,3.9502000000000015 +C=C(C)C1CC=C(C)C(=O)C1,0.0,,11,2.4879000000000007 +O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1O,0.0,,20,3.2061000000000015 +O=C(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1O,0.0,,20,3.2061000000000006 +CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.64,,20,0.19300000000000006 +O=[N+]([O-])c1cn(CCN2CCOCC2)cn1,0.75,,16,0.12349999999999972 +O=[N+]([O-])c1cncn1CCN1CCOCC1,0.75,,16,0.12349999999999994 +CCN(CC)CC(=O)NC1CCc2ccccc21,0.01,,18,2.1319 +Clc1ccc(Cl)c(Cl)n1,0.0,,9,3.0418000000000003 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+Nc1ccc(C(=O)Oc2ccc(Cl)cc2)c(O)c1,0.0,,18,2.8470000000000004 +Nc1ccc(C(=O)Oc2ccccc2Br)c(O)c1,0.0,,18,2.956100000000001 +Nc1ccc(C(=O)Oc2cccc(Br)c2)c(O)c1,0.0,,18,2.956100000000001 +Nc1ccc(C(=O)Oc2ccc(Br)cc2)c(O)c1,0.0,,18,2.956100000000001 +Nc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)c(O)c1,0.0,,21,3.2124000000000006 +FC(F)(F)COC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0,,17,3.9845000000000015 +COC1C(Cl)C(Cl)C(Cl)C(Cl)C1OC,0.0,,14,2.459600000000001 +COC1C(Cl)C(Cl)C(OC)C(Cl)C1Cl,0.0,,14,2.459600000000001 +OCC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0,,13,2.645500000000001 +COC1(C(F)(F)F)C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0,,17,3.9845000000000015 +Brc1cnccn1,0.06,,7,1.2390999999999996 +CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,0.0,,22,3.267100000000002 +CNc1c(Cl)cccc1Cl,0.0,,10,3.035100000000001 +COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1Cc1ccc(F)cc1,0.01,,29,1.8761000000000003 +Clc1ccc(Cl)c(N=C2NCCN2)c1,0.01,,14,2.1737 +COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br,0.01,,20,2.0115 +COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Cl,0.01,,20,1.9023999999999996 +COc1cc(Cc2cnc(N)nc2N)cc(OC)c1I,0.01,,20,1.8535999999999997 +ClC1=C(Cl)C2(Cl)C(Cl)=C(Cl)C3CC1C(Cl)C32,0.0,,16,5.229300000000001 +O=C(Nc1ccccc1)n1cc(F)c(=O)[nH]c1=O,0.18,,18,0.7559 +CNC(=O)n1cc(F)c(=O)[nH]c1=O,,,13,-1.1368 +Cn1nnnc1SCc1ccccc1,0.03,,14,1.5023999999999997 +N#CC(C#N)=Cc1ccc(Br)o1,0.0,,12,2.4726600000000003 +CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1C,0.0,,40,3.459200000000002 +COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,0.0,,58,3.0134000000000056 +CCC(C)C(NC(C)=O)C(N)=O,0.95,,12,0.022500000000000075 +CCOC(=O)N=[N+]([O-])c1ccccc1,0.0,,14,2.4371 +COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,,,30,-0.7283199999999983 +CC(C)(C)c1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1,0.0,,27,6.629000000000006 +CNc1ncnc2sccc12,0.02,,11,1.733 +O=[N+]([O-])c1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc1,,,32,-3.4022999999999985 +O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1CCO,0.01,,23,2.0266000000000006 +CC(=O)OCCN1C(=O)C(OC(C)=O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.0,,29,2.976300000000001 +CC(=O)OCCCN1C(=O)C(OC(C)=O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.0,,30,3.3664000000000023 +CCOC1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCCl)C1=O,0.0,,25,4.1254000000000035 +O=C1C(O)N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CCO,0.08,,25,1.0895000000000001 +CCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.0,,33,3.2467000000000015 +Oc1cc(Cl)c(Cl)c(Cl)c1O,0.0,,11,3.0580000000000003 +CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,0.0,,27,2.8907000000000007 +ClC1C=CCC(Cl)C1Cl,0.0,,9,2.7685000000000013 +COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,0.0,,16,4.197920000000002 +COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl,0.0,,23,5.591100000000003 +COc1c(O)cc(Cl)c(Cl)c1Cl,0.0,,12,3.3610000000000007 +O=C(O)CCCN1C(=O)C=CC1=O,,,13,-0.2238 +O=C(O)CCCCN1C(=O)C=CC1=O,0.68,,14,0.1662999999999999 +O=C(O)CCCCCCCN1C(=O)C=CC1=O,0.05,,17,1.3366 +CCOC(=O)CCN1C(=O)C=CC1=O,,,14,-0.1354000000000002 +CCOC(=O)CCCCCN1C(=O)C=CC1=O,0.09,,17,1.0349 +Oc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0.01,,15,2.070099999999999 +Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl,0.0,,18,6.853 +Clc1cc(Cl)c2oc3cc(Cl)c(Cl)cc3c2c1,0.0,,17,6.199600000000001 +Clc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1,0.0,,17,6.199600000000001 +Clc1cc2oc3c(Cl)c(Cl)ccc3c2cc1Cl,0.0,,17,6.1996 +Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl,0.0,,18,6.853 +Clc1cc2oc3c(Cl)c(Cl)ccc3c2c(Cl)c1Cl,0.0,,18,6.853 +Clc1cc2c(oc3c(Cl)c(Cl)ccc32)c(Cl)c1Cl,0.0,,18,6.853000000000001 +O=S(Cc1ccccn1)c1nc2ccccc2[nH]1,0.01,,18,2.2657 +OC(CCNC1CCCCC1)COc1cccc2ccccc12,0.0,,23,3.8919000000000032 +COc1nnc(OC)c2ccccc12,0.02,,14,1.6469999999999998 +Cc1ccnc2c(O)ccc(O)c12,0.01,,13,1.9544199999999994 +COc1ccc(O)c2ncccc12,0.01,,13,1.9489999999999998 +Oc1cccc2c(Cl)ccnc12,0.0,,12,2.5938000000000008 +COc1ccc(O)c2nccc(C)c12,0.01,,14,2.2574199999999998 +O=C1CCc2cccc3c2N1CC3,0.03,,13,1.5219 +Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,0.01,,16,2.0098 +Nc1nc(N)nc(-c2cc(Cl)ccc2F)n1,0.03,,16,1.4955 +Nc1nc(N)nc(-c2cc(Cl)ccc2Br)n1,0.01,,16,2.1189 +Nc1nc(N)nc(-c2cc(F)ccc2Br)n1,0.02,,16,1.6046 +Nc1nc(N)nc(-c2cc(Br)ccc2Br)n1,0.01,,16,2.2279999999999998 +Nc1nc(N)nc(-c2cc(Br)ccc2Cl)n1,0.01,,16,2.1189 +Nc1nc(N)nc(-c2ccc(Cl)cc2Cl)n1,0.01,,16,2.0098 +Nc1nc(N)nc(-c2ccc(Cl)cc2Br)n1,0.01,,16,2.1189 +Nc1nc(N)nc(-c2c(Cl)cccc2Cl)n1,0.01,,16,2.0098 +Nc1nc(N)nc(-c2cc(F)ccc2Cl)n1,0.03,,16,1.4955 +Nc1nc(N)nc(-c2cc(Br)ccc2F)n1,0.02,,16,1.6046 +CC(=O)N(C)CCOC(=O)c1ccccc1,0.05,,16,1.3216999999999999 +COCCOC(=O)c1ccccc1,0.03,,13,1.4898000000000002 +OCc1cccc(I)c1,0.02,,9,1.7834999999999999 +CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,0.0,,32,3.522700000000002 +O=[N+]([O-])c1cnc(Cl)[nH]1,0.11,,9,0.9712999999999998 +O=NN1CCC(Cl)C(Cl)C1,0.03,,10,1.5883 +O=NN1CCC(Br)C(Br)C1,0.01,,10,1.9005 +COc1cc(S(=O)(=O)CCO)cc(OC)c1OC,0.33,,18,0.4784 +C=CCS(=O)(=O)c1cc(OC)c(OC)c(OC)c1,0.02,,18,1.6721000000000001 +COc1cc(S(=O)(=O)CCN2CCCCC2)cc(OC)c1OC,0.01,,23,1.9719999999999998 +COc1cc(S(=O)(=O)CCN2CCOCC2)cc(OC)c1OC,0.15,,23,0.8183 +CCCC(C)C1(CC)C(=O)NC(=O)N(C)C1=O,0.03,,17,1.5272 +COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,0.0,,22,3.1047400000000014 +COC(=O)c1ccccc1S(N)(=O)=O,0.76,,14,0.12060000000000015 +COc1ccc(C(=O)N2CCCCC2)cc1,0.0,,16,2.3213 +COCCOCCOc1ccccc1OCCOCCOC,0.02,,22,1.7702 +COCCOCCOCCOc1ccccc1OCCOCCOCCOC,0.02,,28,1.8034000000000001 +ClC1=C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0,,12,4.118800000000001 +CCc1cnc2cccc(C)n2c1=O,0.03,,14,1.5653199999999998 +CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,0.0,,22,3.0588000000000006 +Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,0.0,,22,4.404120000000002 +O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0.0,,30,3.353200000000002 +COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0.01,,20,1.8443400000000003 +Cc1ssc(=O)c1-c1ccccc1,0.0,,13,3.145220000000001 +CC(C)NC(=O)NN,,,8,-0.4323000000000001 +CCNC(=O)NC(=O)C(C#N)=NOC,,,14,-0.6419199999999998 +CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O,,,26,-0.31519999999999815 +Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1,0.0,,28,4.342440000000003 +CCNCC(F)(F)F,0.07,,8,1.1582000000000001 +Cn1c(=O)c(=O)n(C)c2ccccc21,0.58,,14,0.23719999999999952 +C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O,0.0,,21,4.220600000000003 +CC(=O)Nc1ccc(C(N)=O)cc1,0.18,,13,0.7439 +CC(=O)Nc1cccc(C#N)c1,0.03,,12,1.5166799999999998 +COc1ccc(NC(=O)NC(=N)N)cc1,0.19,,15,0.7101699999999997 +N=C(N)NC(=O)Nc1ccc(Cl)cc1,0.04,,14,1.3549700000000005 +COc1cc(NC(=O)NC(=N)N)ccc1C#N,0.26,,17,0.5818499999999998 +CC1CCCC(c2ccccc2)(N2CCCCC2)C1,0.0,,19,4.577900000000004 +C[N+](C)(C)CC1CSCO1,0.17,,10,0.7821 +CC1CC(OC(=O)COc2ccc(F)cc2)CC(C)(C)C1,0.0,,21,3.962500000000003 +Cn1nnnc1SCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,0.17,,39,0.7798000000000004 +CC(C)CC(N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C,0.08,,24,1.1161000000000008 +COC(=O)Cc1ccsc1,0.03,,10,1.4636 +O=C(CN1CCCCC1)Nc1ccc(Br)cc1,0.0,,17,2.873500000000001 +O=C(CN1CCCCC1)Nc1ccc(I)cc1,0.0,,17,2.715600000000001 +O=C(CN1CCCCC1)Nc1ccccc1F,0.01,,17,2.2501000000000007 +O=C(CN1CCCCC1)Nc1ccccc1Br,0.0,,17,2.8735000000000017 +O=C(CN1CCCCC1)Nc1cccc(F)c1,0.01,,17,2.2501000000000007 +O=C(CN1CCCCC1)Nc1cccc(I)c1,0.0,,17,2.715600000000001 +COc1ccc(NC(=O)CN2CCCCC2)cc1,0.01,,18,2.1196 +CCOc1ccc(NC(=O)CN2CCCCC2)cc1,0.0,,19,2.5097000000000005 +CC(C)Cc1cc(C(=O)NN)ccn1,0.13,,14,0.8836000000000002 +CCOc1cc(C(=O)NN)ccn1,0.82,,13,0.08379999999999976 +NNC(=O)c1ccnc(N)c1,,,11,-0.7327000000000001 +CC(=O)Nc1cc(C(=O)NN)ccn1,,,14,-0.3565000000000005 +CC(=O)NCc1cc(C(=O)NN)ccn1,,,15,-0.6787999999999992 +NNC(=O)c1ccnc(Cl)c1,0.46,,11,0.33849999999999986 +NNC(=O)c1ccnc([N+](=O)[O-])c1,,,13,-0.4067000000000003 +NNC(=O)c1ccnc(-c2ccccc2)c1,0.04,,16,1.3520999999999999 +NNC(=O)c1ccnc(Cc2ccccc2)c1,0.05,,17,1.2758999999999996 +O=NN(CCCl)C(=O)NC1C(O)CCCC1O,0.64,,17,0.19249999999999984 +CC(=O)OCC1OC(NC(=O)N(CCCl)N=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,1.0,,32,0.0013000000000014111 +CCCC(C)CCC(C)=O,0.0,,10,2.791800000000001 +CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O,0.0,,23,3.4262000000000024 +CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,0.0,,22,3.599000000000002 +Cc1cc(Br)cc(C(=O)NC(C)C)c1O,0.0,,15,2.6013200000000007 +Cc1cc(Br)cc(C(=O)NC2CC2)c1O,0.0,,15,2.3553200000000003 +CCNC(=O)c1cc(Cl)cc(C)c1O,0.01,,14,2.1037200000000005 +O=C1CCC(=O)N1c1cccc(Br)c1,0.01,,14,2.1025 +COc1cccc(S(N)(=O)=O)c1,0.45,,12,0.34260000000000024 +NC1CC2CC1c1ccccc12,0.01,,12,1.9885 +CNC1CC2CC1c1ccccc12,0.01,,13,2.2492 +Clc1cc2oc3c(Cl)cc(Cl)c(Cl)c3c2cc1Cl,0.0,,18,6.853 +Clc1cc2oc3ccc(Cl)c(Cl)c3c2cc1Cl,0.0,,17,6.1996 +Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O,0.01,,19,2.19074 +c1ccc(-c2cc3ccccc3cn2)nc1,0.0,,16,3.296800000000002 +CC(=O)OC1COC(NC(=O)N(CCCl)N=O)C(OC(C)=O)C1OC(C)=O,0.85,,27,0.06960000000000033 +Clc1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c(Cl)c1Cl,0.0,,17,7.4136 +N#CCCOc1cccc2ccccc12,0.0,,15,3.1322800000000015 +CC(=O)NC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O,0.0,,23,2.5254000000000003 +Clc1cc(Cl)c2[nH]c3c(Cl)cc(Cl)cc3c2c1,0.0,,17,5.9347 +CC(C)CC1NC(=O)NC1=O,0.57,,11,0.24050000000000005 +Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1,0.0,,16,5.4391000000000025 +CC1=NN(CCOc2ccc3ccccc3c2)C(=O)C1,0.0,,20,2.8268000000000004 +NCCCCCc1ccncc1,0.02,,12,1.7531000000000003 +NCCCCCc1ccccn1,0.02,,12,1.7531000000000003 +CCCCSC1=CC(=O)c2ccccc2C1=O,0.0,,17,3.482800000000002 +CCCCNC1=CC(=O)c2ccccc2C1=O,0.0,,17,2.3392 +COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,0.0,,25,2.584220000000001 +Cn1cnc(Br)c1[N+](=O)[O-],0.08,,10,1.0907999999999998 +CSCCC(N)C(=O)N1CCCC1C(=O)O,0.72,,16,0.14240000000000025 +Nc1nc(N)c2ncn(COCCO)c2n1,,,16,-1.0429000000000002 +Nc1nc2c(ncn2COCCO)c(=O)[nH]1,,,16,-1.3318000000000003 +CC(=O)Nc1ccc(Cl)cc1F,0.0,,12,2.4375 +Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1,0.0,,18,7.274000000000001 +Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1,0.0,,18,7.274000000000001 +Cc1cnc(Cl)cn1,0.04,,8,1.4384199999999998 +CCCOC(=O)c1cccs1,0.0,,11,2.3149000000000006 +C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC,0.05,,23,1.3466999999999996 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+N=[N+]=NC=Cc1ccc([N+](=O)[O-])o1,0.02,,13,1.7088700000000001