diff --git "a/MUV_733/data_clean.csv" "b/MUV_733/data_clean.csv" new file mode 100644--- /dev/null +++ "b/MUV_733/data_clean.csv" @@ -0,0 +1,14683 @@ +SMILES,MUV-733 +CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21,0 +CCCc1cc(=O)nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)[nH]1,0 +CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)on1)c(=O)n2Cc1ccccc1,0 +CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0 +Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1,0 +Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0 +CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(N)=O,0 +O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCO2,0 +CCOc1ccc(NC(=O)C2CCC(N3C(=O)C4CC=CCC4C3=O)CC2)cc1,0 +Clc1ccc2oc(-c3ccccn3)nc2c1,0 +CCCOc1ccc(C(=O)NCc2cccnc2)cc1,0 +O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1,0 +CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2,0 +CCC(=O)c1ccc(OC(=O)c2cccs2)cc1,0 +CC1CC(=O)c2cnc(NCc3ccco3)nc2C1,0 +COc1ccc(NC2=Nc3ccccc3CC2)cc1,0 +Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0 +COC(=O)C(NC(=O)Nc1ccccc1F)C(C)C,0 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+O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1,0 +COc1ccc(NC(=O)CSc2nccc(C)n2)cc1,0 +CCN(CC)CCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC,0 +COc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1,0 +O=C(NC1CCN(Cc2nnnn2CCc2ccccc2)CC1)c1ccccc1F,0 +CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1,0 +Cc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1,0 +COc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1,0 +C=CCn1c(Cc2nc3ccccc3[nH]2)n[nH]c1=S,0 +COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC,0 +COc1cc(CNC2CCCCCC2)cc(OC)c1OC,0 +COC(=O)C1C(=O)NCC1c1ccc(OC)cc1,0 +O=C1C=C(N(CCO)CCO)C2(CCCCC2)O1,0 +CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2F)CC1,0 +O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccco1,0 +COC1=C/C(=C2/C(C#N)=C(N)NC3=C2CCCC3)C=CC1=O,0 +COc1ccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1OC,0 +O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(F)cc1,0 +CC(Oc1ccccc1)C(=O)NCc1cccnc1,0 +COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)c1,0 +Cc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cccnc1,0 +CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN(C)C,0 +O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1,0 +CCc1ccc(NC(=O)CS(=O)CC(=O)NCC2OCCc3ccccc32)cc1,0 +c1ccc2[nH]c(CN3CCN(c4ncnc5c4oc4ccccc45)CC3)nc2c1,0 +COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1,0 +COC(=O)C(NC(C)=O)(Nc1nc2c(C)cc(C)cc2s1)C(F)(F)F,0 +COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2s1,0 +COc1cccc(NC(=O)Cc2ccccc2)c1,0 +Cc1nn2c(=O)cc(CSc3nc4ccccc4[nH]3)nc2s1,0 +CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(-c3ccoc3)c2CO1,0 +N#Cc1c(NCc2ccccc2)ccnc1NCc1cccnc1,0 +CCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1,0 +CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCN(C(=O)OCC)C2,0 +CCOc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C,0 +Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(N)=O)CC3)c2c1C,0 +COCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C,0 +CCN1CCN(CC(=O)NC2CCCCC2)C(=O)C1=O,0 +COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1C,0 +O=c1cc(-c2ccccc2)c2ccccc2[nH]1,0 +Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCC3,0 +COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1,0 +COc1cc(/C=C2/SC(NS(=O)(=O)c3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC,0 +CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OCC,0 +O=C(CCn1nnc2ccccc21)Nc1nnc(-c2ccccc2F)s1,0 +CCOC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,0 +O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccccc1,0 +COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1,0 +Cc1nnc(SCc2cc(=O)nc(Nc3nc(C)c4ccccc4n3)[nH]2)s1,0 +Cc1c(C(=O)NCc2cccs2)oc2ccccc12,0 +Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(F)cc2)cc1,0 +CCn1ncc(C2=NOC(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)C2)c1C,0 +C#CCSc1nc(=O)c(-c2ccccc2)n[nH]1,0 +Cc1cc(NC(=O)CSc2nc(-c3ccccc3)cs2)no1,0 +Cc1cc(C)n(C(=O)C(C)N2C(=O)c3ccccc3C2=O)n1,0 +O=C(CSc1ncnc2ccccc12)NCCCO,0 +O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccccc1,0 +O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc2c(c1)OCCO2,0 +COc1cccc(C(=O)Nc2ccc(NC(C)=O)cn2)c1,0 +Cc1ccc2c(c1)C1(C(=O)N2C)N2CC3(C)CN1CC(C)(C2)C3=O,0 +COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1,0 +COCCCNC(=O)c1cc2c(s1)CS(=O)(=O)C2,0 +O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1,0 +Cc1ccc(-c2nn(CC(=O)NCc3ccco3)c(=O)c3ccccc23)cc1,0 +COc1ccccc1C1NC(c2ccccc2OC)C(C)C(=O)C1C,0 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+O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0 +O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nccs1,0 +COCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C,0 +COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1,0 +Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)c(=O)[nH]c12,0 +Cn1c2c(c3ccccc31)CC/C2=N\O,0 +Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1,0 +CCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1,0 +Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1,0 +COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1,0 +O=S1(=O)N=C(SCCO)c2ccccc21,0 +CN1Cc2c(N3CCOCC3)nc(SCc3ccccc3)c(C#N)c2CC1(C)C,0 +COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccs4)o3)c2C)cc1,0 +CCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C,0 +CC(C)c1ccc(N2C(=O)C3Cc4ccccc4CN3C2=O)cc1,0 +COc1cc2c(cc1OC)-c1cc(OCCN3CCOCC3)nc(=O)n1CC2,0 +Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1,0 +O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0 +Cc1noc(C)c1COC(=O)CCCc1c[nH]c2ccccc12,0 +CC(C)Cc1nnc(NC(=O)CCC(=O)Nc2ccc(F)cc2)s1,0 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+CC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,0 +CSc1ccc(CNc2ccccn2)cc1,0 +C=CC(O)(C#CCN(CC)CC)c1ccccc1,0 +Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1,0 +Cc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1,0 +Nc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n[nH]1,0 +c1ccc(C(CN2CCOCC2)c2ccccc2)cc1,0 +COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1,0 +COc1ccc(CNC(=O)CSc2nnc(C)s2)cc1,0 +O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)C1CCCCC1,0 +CCOc1ccc(S(=O)(=O)n2nc(C)cc2C)c2ccccc12,0 +Cc1cc(=O)nc(SCC(=O)N2c3ccccc3CC2C)[nH]1,0 +COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1cccnc1,0 +Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2,0 +Cc1ccccc1NC(=O)CC1S/C(=N\c2nccs2)N(C)C1=O,0 +Cc1ccc(NC(=O)CC2S/C(=N\c3nccs3)N(C)C2=O)c(C)c1,0 +Cc1cccc(NC(=O)CC2S/C(=N\c3nccs3)N(C)C2=O)c1,0 +CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1,0 +Cc1ccc(SCCC(=O)N2CCCC2)cc1,0 +COc1ccccc1-n1c(=O)oc2ccc(Cl)cc2c1=O,0 +Cc1cc(-c2n[nH]c(=S)o2)c(C)n1-c1ccccc1,0 +Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)no1,0 +Fc1ccccc1OCCCCn1cncn1,0 +CCOC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)o1,0 +Cc1ccc(C2CC2C(=O)NNC(=S)Nc2cccc(C)c2)cc1,0 +COc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1OC,0 +COCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1,0 +CCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4c(C)noc4C)cc3C2=O)cc1,0 +O=C(Oc1cccnc1)c1cccc(Cl)c1,0 +Cc1nnc(NC(=O)CSc2nc3ccccc3o2)s1,0 +Cc1cccc2sc(NC(=O)CSCc3ccccc3)nc12,0 +CCOc1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,0 +S=C1SCN(Cc2ccccn2)CN1Cc1ccco1,0 +Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1,0 +O=C1COc2ccccc2N1Cc1ccccc1Cl,0 +Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0 +COc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC,0 +CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1N,0 +Cc1ccc(C(=O)N2CCC(C)CC2)cc1C,0 +COc1ccc2nc(-c3ccccc3)[nH]c2c1,0 +CCOc1ccc(NCC2CCOC(C)(C)C2)cc1,0 +COc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1,0 +CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1,0 +COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1,0 +Cc1cc(C)nc(SCc2nnc(SCc3ccccc3Cl)o2)n1,0 +O=C(NCc1ccco1)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1,0 +COc1cccc(OC)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0 +CC(C)(NO)/C(=N/O)c1ccccc1,0 +Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccco3)C2)cc1Cl,0 +CN(C)CCCNC1=CC(=O)OC12CCCCC2,0 +CCN(Cc1ccccc1)C(c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1CCOC,0 +CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccccc1,0 +CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2F)nc1C,0 +Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1,0 +COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)C2CCCO2)cc1,0 +COn1cnnc1-c1ccccc1,0 +Nc1nnc(-c2cc3ccccc3oc2=O)s1,0 +COC(=O)CCSCc1cn2cc(Cl)ccc2n1,0 +Cc1ccc(C)c(OCCCC(=O)Nc2nccs2)c1,0 +CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1,0 +CC(=O)Nc1cc(C(=O)N2CCCC2)ccc1Sc1ccc(C)cc1,0 +CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)N2CCCCC2)c1C,0 +CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1,0 +CCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1,0 +CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N,0 +N#CCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2ccccc21,0 +Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCC(=O)N1,0 +CCc1c(C)nc(N)nc1N1N=C1SCC#N,0 +COc1ccccc1NCN1C(=O)CCC1=O,0 +c1ccc(OCCOc2ncnc3ccccc23)cc1,0 +O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc3ccccc3o2)CC1,0 +CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CCCC3,0 +CCOC(=O)c1c(-n2cnnn2)sc(C)c1C,0 +Cc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1,0 +Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)c1,0 +CCCC(=O)Nc1nnc(-c2ccco2)s1,0 +Cc1[nH]n(-c2ccccc2)c2nc(C(F)(F)F)cc(=O)c1-2,0 +O=C(NCc1ccccn1)Nc1ccc2c(c1)OCO2,0 +Cc1cccc(NC(=O)c2cc3ccccc3o2)c1,0 +COc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O,0 +CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C,0 +C=C(C)Cc1c(C)[nH]c(-c2ccccc2)nc1=O,0 +COc1ccccc1CNc1ccc(C(=O)O)cc1,0 +CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(c2=O)SCC3)cc1,0 +O=C(O)c1cn(-c2ccccc2)c(=O)c2ccccc12,0 +CCC(C)(c1ccc(C=O)s1)c1ccc(C=O)s1,0 +CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc(-c2ccccc2C)n1,0 +O=C(Nn1cnnc1)c1cc2c(s1)CCCC2,0 +O=C(CCC1COc2ccccc2O1)Nc1cccnc1,0 +CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)N2CCCCC2)cc1,0 +COc1cc(OC)nc(NC(=O)C(C)C)n1,0 +COc1cccc(C(=O)Nc2ccccc2)c1,0 +O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1,0 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+O=C1CC(=O)N(c2ccccc2)c2ccccc21,0 +CC(=O)c1ccc(N(C)C)c2c(N(C)C)cccc12,0 +CN(C)c1ccc(C(=O)NCC2CCCO2)cc1,0 +CSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0 +CCOC(=O)c1c(NS(C)(=O)=O)sc2c1CCC(C)C2,0 +CN(C)S(=O)(=O)c1cc(C(=O)NCCCn2ccc3ccccc32)ccc1Cl,0 +O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(C3CCCC3)c(=O)[nH]c2c1,0 +COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cccc(OC)c1OC,0 +C(=N/n1cnnc1)\c1cccc2ccccc12,0 +C=CCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,0 +COc1ccc(Cl)cc1NC(=O)CC(C)c1ccccc1,0 +CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O,0 +Cc1ccc(SCCC(=O)N2CCC(C)CC2)cc1,0 +COC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,0 +C=CCNc1oc(-c2ccc(OCC)cc2)nc1C#N,0 +Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCOCC3)cc2s1,0 +COc1cc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2cc1OC,0 +CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1,0 +CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O,0 +O=c1nc(SCc2cc(=O)n3ccccc3n2)[nH]c2c1CCC2,0 +Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0 +Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCOCC1,0 +Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1,0 +O=C(CSc1ccccc1)N1CCc2ccccc21,0 +O=C(CSc1nncs1)NC(=O)NCc1ccccc1,0 +COc1ccccc1CN1CCSCC1,0 +CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,0 +COc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1OC,0 +CCOc1ccc(-n2nc3c(-n4ncc(C#N)c4N)nnc(C)c3c2C)cc1,0 +CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1,0 +Cc1ccc2c(c1)N(CC(=O)OC(CC(C)C)C(=O)NC1CCCC1)C(=O)CO2,0 +CCCc1cc(N2CCCC(C(=O)Nc3ccc(OC)cc3OC)C2)n2ncnc2n1,0 +O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2,0 +CC(C)(C)c1cc(CNC2CS(=O)(=O)CC2O)cc(C(C)(C)C)c1O,0 +Oc1ccc2nc(Cc3ccccc3)[nH]c2c1,0 +O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(O)c1,0 +O=C(CSc1nc(=O)c2[nH]cnc2[nH]1)NC1CCCCC1,0 +Cc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1,0 +O=C1c2ccccc2NC2(CCCC2)N1O,0 +COc1ccccc1N1CCN(C(c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1,0 +O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0 +O=C(NCC1CCCO1)c1c(O)n2c3c(cccc3c1=O)CC2,0 +CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1,0 +Cc1[nH]nc2c1C(c1ccccc1F)NC2=O,0 +CCN(CC)C(=O)CSc1nnc(-c2cccs2)n1Cc1ccco1,0 +CC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)c1csnn1,0 +CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nc(C)cs1,0 +O=C(Nc1nccs1)c1ccc(NC(=O)c2ccco2)cc1,0 +CCN(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)C1CCS(=O)(=O)C1,0 +CC(C)N1CC(C(=O)Nc2ccccc2)CC1=O,0 +CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)CC1,0 +CCOc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)cc1,0 +CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1,0 +O=C1c2ccccc2C2NC(=O)C3(CCCCC3)N12,0 +O=C(c1ccco1)N1C(=O)c2cccc3cccc1c23,0 +N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F,0 +CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)c3ccc(C#N)cc3)[nH]c2c1,0 +CC(C)C(=O)Nc1nnc(CCN2CCCCC2)s1,0 +COc1ccc(N(C2CSC2)S(=O)(=O)c2ccccc2)cc1,0 +CCOc1ccc(NC(=O)CCn2cccc2)cc1,0 +O=C(Cn1c(-c2ccccc2)noc1=O)NCc1ccccc1,0 +COc1ccc2c(C)cc(SCC(=O)c3ccc4c(c3)OCO4)nc2c1,0 +CC(=O)c1cccc(NC(=O)Nc2cccs2)c1,0 +CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1,0 +O=C(Nc1ccon1)c1cnc2sccn2c1=O,0 +CC(C)CNC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,0 +N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1,0 +Cc1cccc(OCc2nc(C#N)c(NCCN(C)C)o2)c1,0 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+CCSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,0 +O=c1oc2cc(O)ccc2c2c1CCCC2,0 +CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)NC1CCCCC1,0 +COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,0 +COc1ccccc1NC(=O)Cc1cccs1,0 +Cc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)c(C)c1,0 +O=C(NCC1CCCO1)c1ccccc1,0 +CCOc1nc(C)ccc1-c1noc(-c2ccncc2)n1,0 +O=C(O)Cc1cc2c(s1)CCCCC2,0 +Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,0 +Cc1[nH]nc2c1C(CCc1ccccc1)C(C#N)=C(N)O2,0 +Cc1ccc(Nc2ncccc2C(=O)O)cc1C,0 +COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)c1,0 +Cc1c(C(=O)N2CC(C)OC(C)C2)sc2nc(-c3ccc(F)cc3)cn12,0 +Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1,0 +CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccco2)c1,0 +O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,0 +CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1,0 +CS(=O)(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1,0 +O=S(=O)(c1ccc(Cl)cc1)c1ccccn1,0 +CCNc1nc(NCC)nc(C(=O)Nc2ccccc2)n1,0 +CC(C)(C)c1[nH]n(-c2ccccc2)c2nc(=O)c(CNCc3ccc4c(c3)OCO4)cc1-2,0 +O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,0 +O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1,0 +O=C(OCc1cc2ccccc2[nH]c1=O)c1ccncc1,0 +COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,0 +COc1cc2c(cc1NC(=O)CSCC(=O)O)oc1ccccc12,0 +O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1,0 +CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)cc2)nc2c1CN(CC)CC2,0 +COc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC,0 +CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1,0 +O=C1CC(C(=O)Nc2ncccn2)C(c2ccccc2)O1,0 +CCN(CC)c1ccc(C(NC(C)=O)NC(C)=O)cc1,0 +COc1cc(F)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0 +O=C(NC1CCCC1)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1,0 +c1ccc2sc(SN3CCOCC3)nc2c1,0 +Cc1ccc(S(=O)(=O)NNC(=O)c2snnc2C)cc1,0 +CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1,0 +CC(NC(=O)c1ccco1)C1CCCO1,0 +O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccn1,0 +Cc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21,0 +CC(C)(C)Nc1nc(NC(C)(C)C)nc(-n2ccnc2)n1,0 +CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,0 +CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4,0 +CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)nnc1-c1cccs1,0 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+CC(C)(C)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,0 +O=C(Nc1cc(=O)c2ccccc2o1)N1CCCCC1,0 +COc1ccc(CCn2nnnc2C(C(C)C)N2CCN(c3ncccn3)CC2)cc1OC,0 +COc1ccc(OC)c(Nc2cc(C)nc3ccccc23)c1,0 +CC(=O)c1c(N2CCCCC2)nc(=S)n(-c2ccccc2)c1C,0 +CC1CN(Cc2ccccc2Cl)CC(C)O1,0 +Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c2ccccc2n1,0 +O=C(Nc1cccs1)Nc1ccccc1Cl,0 +CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,0 +COc1cc2c(cc1OC)C(C(=O)NCCN1CCOCC1)C1c3ccccc3CCN1C2=O,0 +CCc1ccc(NC(=O)c2cc(C(C)C)on2)cc1,0 +COc1ccc(CNC(=O)CSc2ncnc3nc[nH]c23)cc1,0 +CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21,0 +Cc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12,0 +COc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1,0 +C=CCOC(=O)Nc1ccc(Cl)cc1NC(=O)OCC=C,0 +CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3,0 +COc1cccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)c1,0 +O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccco1,0 +CCCCCN1CC(=O)C(c2ccccc2)=C1N,0 +CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccccc3C)n2)CC1,0 +COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C,0 +CC/C(C)=C1\SC(N2CCN(C(C)=O)CC2)=NC1=O,0 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+CCCc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,0 +COc1ccc2[nH]cc(C(=O)CN3CCC(C)CC3)c2c1,0 +O=C(OCc1cc2ccccc2[nH]c1=O)c1cccnc1,0 +COc1cccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)c1,0 +Cc1ccc(CN(c2ccc(C(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1,0 +O=Cc1cn(CC(=O)NCC2CCCO2)c2ccccc12,0 +CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1,0 +CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC(C)(C)C)c1,0 +COc1ccc(CC2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1,0 +Cc1ccccc1C(=O)N(C)Cc1ccccc1,0 +CC12CN3CC(C)(CN(C1)C31CCOCC1)C2=O,0 +COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC,0 +COCCSc1nnc(NC(=O)C2CCCO2)s1,0 +NC(=O)C1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,0 +CC1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,0 +CC(C)Cn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21,0 +Cc1nc(SCC(=O)c2ccc(F)cc2)n[nH]1,0 +CC(C)(C)NC(=O)CC(c1ccccc1)c1ccccc1O,0 +Cc1ccc(S(=O)(=O)n2ccnc2)cc1C,0 +c1ccc(-c2ncc(CSc3nncn3-c3ccccc3)s2)cc1,0 +O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1,0 +CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,0 +CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O,0 +CC1(C)CC(NCc2ccc3c(c2)OCO3)CCO1,0 +C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O,0 +N#Cc1c(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1,0 +Cc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1,0 +CCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1,0 +COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)ccc2OC)cc1,0 +Cc1nn(-c2ccccc2)c2nc(-c3ccncc3)cc(C(=O)NCc3ccco3)c12,0 +Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21,0 +Cc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1,0 +O=C(c1cccnc1)N1CCCc2ccccc21,0 +CCCCCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1,0 +COC(=O)c1ccc(-c2nc(=O)c3c[nH]ccn2-3)cc1,0 +O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCCC1,0 +COC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C,0 +Clc1ccc2nc(CSc3nc4ccccc4o3)cn2c1,0 +CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=N1,0 +Cc1cc(-c2[nH]nc3c2C(c2cccc(O)c2)C(C#N)=C(N)O3)c(C)s1,0 +Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,0 +COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc1,0 +COc1ccc(-c2nnc(SCC#N)o2)cc1,0 +Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1,0 +O=c1cc(-c2ccc(F)cc2)oc2ccccc12,0 +O=C(CSCc1c(Cl)cccc1Cl)NCC1CCCO1,0 +Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1,0 +O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1,0 +CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCN(CC)CC)OCO3,0 +COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O,0 +Cc1cccc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1,0 +CCCCN/C(N)=C(\C(=O)OCC)C(=O)c1ccc(OC)cc1,0 +CCOc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1,0 +Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCCC3)c(=O)c21,0 +CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccc2nonc12,0 +COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCCC(C)C)CC2)cc1,0 +Cc1ccc2nc(-c3sc4nc(C)ccc4c3N)[nH]c2c1,0 +O=c1nc(Nc2ccccc2)[nH]c(N2CCCC2)n1,0 +COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(Cc2cccs2)c1C,0 +CCCN1C2CCCC1CC(NC(=O)c1ccccc1)C2,0 +COc1ccc(C(C)N2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1,0 +COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1,0 +Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC1CCCO1,0 +Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C,0 +COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,0 +O=C(NC1CC1)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O,0 +Cc1cccn2c(=O)c3cc(C(=O)N4CCc5ccccc5C4)n(C)c3nc12,0 +Cc1ccc(NC(=O)CCSc2nnc(-c3ccco3)o2)cc1,0 +COC(=O)c1c(C(=O)OC)c2n(c1C)Cc1ccccc1C2,0 +O=C(CCCOc1ccccc1)N1CCc2ccccc2C1,0 +CCOc1ccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)cc1,0 +CC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCSCC1,0 +COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1,0 +CCc1c(C)sc(NC(=O)c2cccs2)c1C(N)=O,0 +Cn1c(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21,0 +NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCCC3,0 +CCN(CC)S(=O)(=O)c1csc(C(=O)NC2CCCCC2)c1,0 +COc1cc(S(=O)(=O)NCC2COCCO2)ccc1-n1cnnn1,0 +COc1ccc(F)c(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)c1,0 +Nc1sccc1C(=O)c1ccc(Cl)cc1,0 +O=C1CC(Cc2ccccc2)C(=O)N1c1ccc(Cl)cn1,0 +O=C(CCn1c(=O)sc2ccccc21)NCc1cccs1,0 +Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1,0 +Cc1cccc(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)c1,0 +CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1,0 +Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C,0 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+Nc1cc(=O)nc(SCC(=O)NCC2CCCO2)[nH]1,0 +CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1,0 +C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1,0 +COc1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1OC,0 +CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2,0 +Cc1ccc(OCc2nc(-c3ccccn3)n[nH]2)cc1,0 +COCCNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O,0 +Cc1ccc(-n2nnnc2SCC(N)=O)c(C)c1,0 +O=C(CSc1ncnc2ccccc12)N1CCCC1,0 +O=C(CC1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccccc1,0 +Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)cc1,0 +COC(=O)c1ccccc1NC(=O)CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,0 +CCOc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,0 +Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,0 +O=C(NCc1ccco1)c1cc(-c2ccccn2)nc2ccccc12,0 +CCS(=O)(=O)c1ccc2oc(SCC(=O)c3ccco3)nc2c1,0 +CCn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O,0 +CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1,0 +Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1,0 +Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1,0 +CCOC(=O)n1c(=O)oc2ccc(Cl)cc21,0 +Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccco1,0 +CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C)C2,0 +O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F,0 +CCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-],0 +CC(O)CNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1,0 +O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,0 +COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1,0 +O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1,0 +O=C(NCc1nnc2n1CCCCC2)c1ccc(Cl)cc1Cl,0 +CCCc1ccc(OCc2nc(-c3ccc(NC(=O)c4ccco4)cc3)no2)cc1,0 +COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1,0 +Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12,0 +COc1ccc(CN/C=C2\CCCCC2=O)cc1,0 +CCn1nc(C)c(NS(=O)(=O)c2ccccc2)c1C,0 +Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0 +O=C1C=Cc2ccccc2/C1=C/Nc1ccc(N2CCOCC2)cc1,0 +O=C(CSc1nnc2scc(-c3ccccc3)n12)NCC1CCCO1,0 +O=C(O)CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,0 +O=C(O)CCCNC(=O)OCc1ccccc1,0 +CCCCCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,0 +Cn1c(CN2CCCCC2)c(C#N)c2ccccc21,0 +O=C(O)C1(c2ccc(Cl)cc2)CCC1,0 +COc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1,0 +COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2cccs2)cc1,0 +COC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)cc12,0 +CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NCc1ccco1)O2,0 +CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCN(c2ccccc2F)CC1,0 +CCN(CC)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,0 +CCOC(=O)c1[nH]c(C)c(C(=O)NC(C)(C)C)c1C,0 +O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O,0 +COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C\c3cnn(C)c3C)c(=O)n12,0 +O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(Cc2ccccc2)CC1,0 +O=C(NCc1cccs1)c1noc2c1CCCC2,0 +CN(C)S(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1ccccc1,0 +Cc1ccc(C)c(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1,0 +CC(C)(C)C1(C)OC(C(N)=O)C(C(N)=O)O1,0 +COc1cccc(-c2noc(CCC(=O)NC3CCCCC3)n2)c1,0 +CC1=C(C)CC(C(=O)c2ccc(C)cc2)C(C(=O)O)C1,0 +O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)Cc1cccs1,0 +CCOc1ccc(NC(=S)/C(=C(\[O-])c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1,0 +COc1cccc(CNC2CCCC2)c1,0 +CC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1,0 +Cc1ccnc(Sc2ncccc2[N+](=O)[O-])n1,0 +COc1cccc(-n2nnnc2S(C)(=O)=O)c1,0 +O=C(Nc1ccccn1)c1ccc(COc2ccccc2Cl)o1,0 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+O=C(Nn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)c1cnccn1,0 +CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,0 +COc1ccc(CC(=O)NC(C)c2nnc(SCc3nc(=O)c4ccccc4[nH]3)n2C)cc1,0 +Cc1cccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)c1,0 +O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)C1CCCCC1,0 +Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1,0 +Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccccc1,0 +Cc1cc(C)cc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)c1,0 +Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CC1,0 +COc1ccc(NC(=O)COC(=O)c2c(C)noc2C)c(OC)c1,0 +CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccc(F)cc2)CCO1,0 +CCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0 +CSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(C)CC3,0 +COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc(OC)c1OC,0 +O=C(CCn1c(=O)oc2ccccc21)Nc1nc2ccccc2s1,0 +Cc1ccc(OCCSc2nnc(NC(=O)c3ccco3)s2)cc1,0 +Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1,0 +CC(=O)Nc1c(O)nc(SCC(=O)Nc2cccc(C)c2)[nH]c1=O,0 +Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1,0 +Cc1cccc(NCCNc2cccc(C)c2)c1,0 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