diff --git "a/MUV_644/data_clean.csv" "b/MUV_644/data_clean.csv" new file mode 100644--- /dev/null +++ "b/MUV_644/data_clean.csv" @@ -0,0 +1,14624 @@ +SMILES,MUV-644 +CCc1cccc2c1NC(=O)C21C2C(=O)N(Cc3ccccc3)C(=O)C2C2CCCN21,0 +O=C(NCc1ccco1)c1csc(Nc2ccccc2Cl)n1,0 +CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,0 +Cc1cc(N2CCOCC2)n2nc(-c3cccc(F)c3)cc2n1,0 +O=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1,0 +COc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,0 +Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1,0 +COc1cc(C)c(CN2CCN(c3ccccc3)CC2)cc1C,0 +Nc1ccc(C(=O)O)c(O)c1,0 +CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1,0 +Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0 +CC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1,0 +CC1(C)CN=C(N2CCN(C3=NCC(C)(C)S3)CC2)S1,0 +CC1(C)Cc2c(sc3ncnc(N)c23)CO1,0 +COc1ccc2oc(C)c(C(N)=O)c2c1,0 +COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0 +O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCCN1CCCC1=O,0 +COC(=O)C1=C/C(=C2/C=Nc3ccccc32)NN1,0 +CC1=C(C(=O)Nc2cccnc2)C(c2ccc(C(C)C)cc2)N2NC=NC2=N1,0 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+c1ccc2c(c1)Cn1nc(Cc3nc4c(s3)CCCC4)nc1-2,0 +COCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3,0 +CCc1ccc2oc(-c3ccc(N)cc3)nc2c1,0 +Cn1cnnc1SCC(=O)Nc1sccc1C#N,0 +O=C(c1c(F)cccc1F)N1CCN(c2ccccc2F)CC1,0 +C/C(Cl)=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C,0 +O=C(CSc1ncnc2nc[nH]c12)N1CCOCC1,0 +COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1,0 +COC(=O)CNC(=O)c1c(-c2ccccc2Cl)noc1C,0 +COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1O,0 +O=C(CCn1nnc(-c2cccs2)n1)NC1CCCCC1,0 +COc1ccccc1N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1,0 +CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F,0 +CCCOc1ccccc1C1C(C(=O)OC)=CN(C(C)C)C=C1C(=O)OC,0 +COC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1,0 +O=C1CC(c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21,0 +COc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1,0 +Cc1cccc2nc(=S)n(C(=O)c3ccco3)n12,0 +COC(=O)C(CCSC)NC(=O)NCc1ccccn1,0 +O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCCO2,0 +O=C(c1cccc(C(=O)N2CCc3ccccc32)n1)N1CCc2ccccc21,0 +C=CCn1cnc2c(NCc3ccccc3)ncnc21,0 +COc1ccccc1NC(=O)CCN1C(=O)C2CC=C(Cl)CC2C1=O,0 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+O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1,0 +CNc1nc(C)c(C(=O)OCC(=O)OC)s1,0 +COC(=O)c1sc(NC(=O)c2ccoc2C)nc1C,0 +Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1,0 +O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cn1)C2=O,0 +CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1,0 +CCOC(=O)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1,0 +O=c1c2ccccc2nnn1CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1,0 +Cc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1,0 +COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1,0 +Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1,0 +CNc1oc(Cc2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1,0 +Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12,0 +Cc1ccc(SCCC(=O)N2CCOCC2)cc1,0 +CC(=O)N1CCN(CC(O)COc2ccc(OCc3ccccc3)cc2)CC1,0 +CCc1cc(C(=O)N2CCOCC2)c(NC2=NS(=O)(=O)c3ccccc32)s1,0 +CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1,0 +COc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1,0 +O=C(Nc1ccc(F)cc1)C1CCN(c2nnnn2-c2ccccc2)CC1,0 +CCc1cccc2c(=O)c(C(=O)NCCN3CCOCC3)c[nH]c12,0 +Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0 +CC12CC(NC(=O)N1CCc1ccccc1)c1cc(Cl)ccc1O2,0 +CCOC(=O)N1CCC(NC(=O)Cn2ncc3c2-c2cc(C)ccc2OC3)CC1,0 +CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1,0 +CCOC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1,0 +CCCC(=O)C1=C(N2CCCC2)CC(CC(C)SCC)CC1=O,0 +COc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccco3)c(C)o2)cc1,0 +Cc1cc(NC(=O)CSc2nc(=O)c(C)n[nH]2)no1,0 +CCCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0 +CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)cc(C)nc12,0 +CCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,0 +CSC1=NCCN1C(=O)c1ccc2c(c1)OCO2,0 +Cn1c(=O)cc(SCC(=O)N2CCOCC2)c2ccc(Cl)cc21,0 +Cn1ncc(C#N)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1,0 +COc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1,0 +CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1,0 +COCCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O,0 +O=C1CC(NCc2ccncc2)C(=O)N1c1ccccc1,0 +COc1ccc(OC)c(NC(=O)C2CC=CCC2C(=O)O)c1,0 +COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1,0 +COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C(C)=O,0 +CCCn1c(-c2ccc(OC)cc2)nc2ccccc21,0 +CC(C)(C)NC(=O)CSc1nccn1Cc1ccccc1,0 +Cc1ccccc1CSc1nc(=O)c(C)n[nH]1,0 +CCOc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,0 +CCOCCCNC(=O)c1ccc(OC)cc1,0 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+COCCSc1ccccc1C(=O)NCC1CCCO1,0 +COCCSc1ccccc1C(=O)NCCCn1ccnc1,0 +COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)NCc1ccco1,0 +CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC(C)O1,0 +CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1,0 +C=C(C)CSc1nnc(CCNC(=O)OC(C)(C)C)o1,0 +CC(=O)c1c(O)n(C2CCCCCC2)c(=O)[nH]c1=O,0 +N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCCC2,0 +CC(C)=CCC/C(C)=C/CN(CC(C)O)CC(C)O,0 +O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O,0 +O=C(O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CS2,0 +CCN(Cc1ccccc1)C(c1cc2cc(C)ccc2[nH]c1=O)c1nnnn1CCOC,0 +Cn1c(C(=O)N2CCCc3ccccc32)cc2sccc21,0 +CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,0 +CCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,0 +COc1cc(Cl)cc(NC(=O)CCN2CCN(C)CC2)c1,0 +Cc1c(C(=O)O)sc2ncn(C)c(=O)c12,0 +CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccc(F)cc1,0 +CCOC(=O)Nc1ccc(C(N)=O)cc1,0 +Cc1ccc(N2CCN(c3cc(C)nc4nc(C)nn34)CC2)c(C)c1,0 +O=C(O)CCSc1nc2ccccc2n1CCOc1ccccc1,0 +c1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1,0 +Cc1ccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)C3)cc1,0 +CC(C)Cn1c(O)c(C(=O)Nc2cnccn2)c(=O)c2ccccc21,0 +COCCSc1nnc(NC(=O)C2CCCCC2)s1,0 +O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NC1CC1,0 +COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,0 +Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)no1,0 +Cc1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1,0 +CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1C1CC1,0 +CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O,0 +COc1ccc(-c2csc(NC(C)=O)n2)cc1OC,0 +COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(C)(=O)=O)cc1,0 +COc1cc(-c2nnc3sc(-c4cccs4)nn23)cc(OC)c1OC,0 +Cc1cc(NC(=O)c2cc3ccccc3o2)cc(C)c1OCC(=O)N1CCOCC1,0 +Cc1cccc(-n2c(N)cc(=O)nc2SC(C)C(=O)NC2CCCCC2)c1,0 +CCOC(=O)c1c(NC(=O)CSc2nc(=O)c(C)n[nH]2)sc2c1CCC2,0 +Cc1cc(C)c(NC(=O)CN2CCN(C)CC2)c(C)c1,0 +O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC1CC1,0 +CCn1nnc(NC(=O)c2cccnc2)n1,0 +CCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2,0 +Cc1nn(-c2cc(N3CCOCC3)ccc2N)c(=O)c2ccccc12,0 +CCc1nn(C(C)C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12,0 +COc1ccc(Cl)cc1C(=O)Nc1nnn(C)n1,0 +O=C(Nc1ccon1)c1cc2c(s1)CCCCCC2,0 +Cc1ccc(OCn2c(=O)sc3ccccc32)cc1,0 +Nc1ncnc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c12,0 +O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1ccco1,0 +S=c1[nH]nc(-c2ccccc2Cl)n1CC1CCCO1,0 +CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,0 +CC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2,0 +CCCC(=O)Nc1ccccc1NC(=O)CCC,0 +Nc1nnc(CCc2ccccc2)s1,0 +O=C(COc1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,0 +Cc1ccc(CN2C(=O)CCC2C(=O)NCCN(CC(C)C)CC(C)C)cc1,0 +Cc1cc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1,0 +O=c1n(Cc2ccccc2)c2cc(Cl)cnc2n1Cc1ccccc1,0 +COc1cc(C)nc(Nc2nc(C)c(C(C)=O)s2)n1,0 +c1ccc(-n2nnc3cnccc32)cc1,0 +COc1cccc(NC(=O)c2cccnc2)c1,0 +O=C1c2ccccc2C(=O)N1Cc1ccco1,0 +C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,0 +O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1O,0 +CC(=O)C1=C(C)NC(=O)NC1c1ccc(OC2CCCC2)cc1,0 +C=C(c1ccc(O)cc1)c1ccc(O)cc1,0 +Cc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,0 +CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1,0 +CCCC(=O)NC(C)c1nc2ccccc2n1C(C)C,0 +CC1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1,0 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+O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,0 +CC(C)c1cc(C(=O)O)on1,0 +COc1ccc(N2CCN(C(CNC(=O)c3ccco3)c3cccnc3)CC2)cc1,0 +CCCCN(CC)C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12,0 +COC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C,0 +CC(C)NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N,0 +CC(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)Cc1ccccc1,0 +O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccccc23)CC1,0 +COc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC,0 +CC(C)Oc1ccc(C2CNC(=O)C2)cc1,0 +Cc1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1,0 +C1=C(c2c[nH]c3ccccc23)CCNC1,1 +c1ccc(Oc2cccc(OCCn3cncn3)c2)cc1,0 +O=C(NCCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,0 +CCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,0 +C1CCC(n2nnnc2CN2CCCC2)CC1,0 +Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)Cc5cccs5)CC4)nc2-3)cc1,0 +O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,0 +COC(=O)CSc1nnc(C)n1-c1cccc(C#N)c1,0 +Cc1ccccc1-n1c(SC(C)C(N)=O)nnc1-c1cccnc1,0 +CC(O)CNc1nc2ccccc2n1-c1ncnc2sc3c(c12)CCC3,0 +CC1CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC(C)O1,0 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+COc1cc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc(OC)c1,0 +O=C(NCc1ccccc1Cl)c1cnc2n(c1=O)CCS2,0 +O=C(NCc1cccnc1)Nc1ccc(F)cc1F,0 +Cc1cc(=S)[nH]c2ccccc12,0 +Cc1nnc(SCc2cc(=O)nc(N3CCN(Cc4ccccc4)CC3)[nH]2)s1,0 +Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12,0 +O=C(NCCNC(=O)c1ccco1)c1cccc(F)c1,0 +CC/N=C1\SC(C(N)=O)CC(=O)N1CC,0 +CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1,0 +Cc1cc(C)c2c(=O)[nH]n(C3CCOC(C)(C)C3)c2n1,0 +O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,0 +COc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Cl,0 +Cn1c(=O)c2c(=O)cc(O)[nH]c2n(-c2ccccc2)c1=O,0 +Cc1nnc2n1N=CC=C(c1ccccc1)S2,0 +O=C(CS(=O)(=O)Cc1ccccc1)Nc1nnc(C2CCCCC2)s1,0 +CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1,0 +COc1cccc(OC)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0 +Cc1ccc(C)n1-c1ccc(-n2cnnn2)cc1,0 +Cc1cc(OCC(=O)NCCCN2CCOCC2)cc(C)c1Cl,0 +O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,0 +Cc1cnc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cn1,0 +Cc1ccc(-n2ncc3c(=O)n(Cc4cccnc4)cnc32)cc1,0 +COc1ccc(Cl)c(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1,0 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+Cc1cn2c(-c3ccc(Cl)cc3)nnc2s1,0 +Cc1c(C)n(C(=O)CSc2nncn2C)c2ccccc12,0 +O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc21,0 +CCc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1,0 +CC(C)C(NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O,0 +CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21,0 +O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1ccccc1F,0 +Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1,0 +COc1ccccc1C(=O)Nn1cnc2ccccc2c1=O,0 +O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1,0 +CC1(C)C(c2ccccc2)=[N+]([O-])CN1O,0 +COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1OC,0 +Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccco1)C2,0 +O=C(c1csc2c1CCCCC2)N1CCN(c2ncccn2)CC1,0 +Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cn3)n2)nc1,0 +Cc1ccc(CS(=O)(=O)CCC(=O)NCCCOC(C)C)cc1,0 +CC1(C)Cc2cccc(OCC(=O)Nc3nccs3)c2O1,0 +O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc(F)cc2)cs1,0 +Nc1nc(NC(=O)Cc2ccccc2)nn1-c1ccccc1,0 +Cc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1,0 +O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)NCc1ccco1,0 +COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1,0 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+O=C(NCc1nc(-c2ccccc2)no1)c1cccs1,0 +CCCOc1ccc(NC(=O)C2CCCNC2=O)cc1,0 +O=C(NCc1ccco1)c1cccc(F)c1,0 +CC(=O)Nc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1,0 +Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1,0 +C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1,0 +c1ccc2c(c1)nnn1c3ccccc3nc21,0 +CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,0 +Cc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,0 +COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)N2CCCCC2)cc1,0 +COCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1cccc(O)c1,0 +C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1,0 +Clc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,0 +CCCC(C(=O)c1ccccc1)n1cncn1,0 +COc1ccc(OC)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1,0 +CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)C2=C(CC(C)(C)CC2=O)N1,0 +O=C(O)c1ccc(N2CCCC2=O)cc1,0 +O=S1(=O)N=C(NCc2ccccc2)c2ccccc21,0 +C=CCn1c(N)cc(=O)nc1SCC(=O)NC(C)c1ccccc1,0 +Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O,0 +COC(=O)c1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21,0 +O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1,0 +O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2cccnc2)C1,0 +O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCCCC1,0 +CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,0 +C=CCc1ccc(OCC(O)COCC)c(OC)c1,0 +O=C(CNC(=O)c1ccccc1F)NC1CC1,0 +CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(COC)n1,0 +COc1ccc(N2C(=O)C3CCCN3C2c2cc(OC)c(OC)c(OC)c2)cc1,0 +NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCCC2,0 +CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1,0 +C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1,0 +CCOC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,0 +Cc1ccccc1NC(=O)c1ccccc1,0 +Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)no1,0 +O=C(Nc1ccon1)c1ccccc1Cl,0 +Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(C)CC3)C2)cc1,0 +CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)c1,0 +Cc1cc(NC(=O)CSc2nc(=O)c(C#N)c(-c3ccccc3)[nH]2)no1,0 +CC(=O)Nc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1,0 +NC(=O)NC1CCCc2c1[nH]c1ccc(Cl)cc21,0 +C=COCCn1c(-c2nonc2N)nc2ccccc21,1 +COc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccn4)c32)c(OC)c1OC,0 +O=C(NCc1ccco1)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0 +Cc1ccccc1-c1noc(N)c1C#N,0 +CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc2CC1C,0 +Oc1ccccc1C1Nc2cccc3cccc(c23)N1,0 +CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)sc(C(C)=O)c1C,0 +CN(C)c1nc(Oc2ccc(N)cc2)nc(N(C)C)n1,0 +NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,0 +COC(=O)CCC(=O)Nc1cccc(Cl)c1,0 +COc1ccc(NC(=O)c2cnc(C)cn2)cc1-n1cnnn1,0 +CCCn1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C,0 +CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1,0 +Cc1cc(NS(=O)(=O)c2ccccc2)n(-c2ccccc2)n1,0 +Cc1sc2c(c1C)C(=O)NC(c1cccc(O)c1)N2,0 +Cc1ccc(-c2noc(CCC(=O)Nc3ccc(C)cn3)n2)cc1,0 +COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1,0 +CCc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S,0 +Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCCc4ccccc43)ccc12,0 +CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1,0 +CC(C)(C#N)Nc1ccccc1,0 +N#Cc1nc(Cc2ccccc2)oc1N1CCC(C(N)=O)CC1,0 +O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2,0 +CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,0 +Cc1noc(C)c1C(=O)N1CCC(Cc2ccccc2)CC1,0 +C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1,0 +COc1ccc(NCc2cc3ccccc3[nH]c2=O)cc1,0 +C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1,0 +C=C1C2(C(=O)Nc3nccs3)CCC(C2)C1(C)C,0 +COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1,0 +O=C1C=C(NCc2ccco2)C2(CCCCC2)O1,0 +Cn1c(SCc2nc(=O)c3ccccc3[nH]2)nnc1-c1ccco1,0 +CC(=O)c1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1,0 +C/C(Nc1ccccc1C)=C1\C(=O)OC(C)C1=O,0 +C(=C/c1ccccc1)\C=N\n1cnnc1,0 +N=c1c2c3c(sc2nc2n1CCC2)CCCC3,0 +COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1,0 +CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C,0 +CC(NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1,0 +Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccccc3)cn12,0 +COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,0 +O=C(NCCc1ccccc1)c1ccncc1,0 +Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0 +CC(C)NC(=O)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21,0 +COc1ccc2c(c1)CC(C1(O)C(=O)Nc3ccccc31)C2=O,0 +Cc1nc2c(c(=O)n1Cc1ccco1)c1nc3ccccc3nc1n2Cc1ccccc1,0 +c1cnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)nc1,0 +COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1,0 +Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1,0 +CC(C)(C)C1=Nn2c(nnc2-c2ccccc2F)SC1,0 +Cn1nc(C(=O)Nc2sccc2C(N)=O)ccc1=O,0 +CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O,0 +Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1C,0 +O=C(NCc1ccccc1F)C1CCCN(C(=O)NC2CCCCC2)C1,0 +CN(Cc1ccccc1)C(=O)CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O,0 +COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC,0 +COc1ccccc1NC(=O)CSc1nnnn1C,0 +O=C(CCn1nnc2ccccc21)Nc1nnc(COc2ccc(F)cc2)s1,0 +C=CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl,0 +COc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1OC,0 +COc1cc(S(=O)(=O)NCCN2CCOCC2)c(OC)cc1Cl,0 +COC(=O)CC1=Nc2ccccc2NC(=O)C1,0 +COc1ccc(CCNC(=O)NC2CCCCC2)cc1OC,0 +NC1=C(c2ccccc2)C(=O)CN1Cc1ccco1,0 +COc1ccc(C)cc1Cn1c(S(C)(=O)=O)nc2ccccc21,0 +O=C(COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,0 +CCOC(=O)N1CCC(Nc2c(OCC)c(=O)c2=O)CC1,0 +O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1COc2ccccc2O1,0 +O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NCc1ccco1,0 +CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,0 +Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,0 +CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1,0 +CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC,0 +COC(=O)C(C)NC(=O)Nc1ccc(OC)cc1OC,0 +O=C1CC(c2ccccc2)N2NC(NC(=O)CCc3ccccc3)=NC2=N1,0 +O=C1N/C(=C2\C=CC=CC2=O)NC2=C1CCCC2,0 +O=C(Nc1ccc(N2CCOCC2)cc1)c1cnsn1,0 +Cn1nnc2cc(C(=O)Nc3cccnc3)ccc21,0 +COCc1[nH]nc2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2,0 +Cc1cccn2cc(-c3ccccc3)nc12,0 +Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4,0 +Cc1ccc(NC(=O)CC(=O)NCCN2CCOCC2)cc1,0 +COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,0 +CCCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)OCC,0 +COc1ccc(-n2c(=O)cc(N3CCc4ccccc43)[nH]c2=O)cc1,0 +O=C(Nc1cnccn1)c1ccncc1,0 +CS(=O)(=O)N1CCc2cc(C(=O)N3CCCCC3)ccc21,0 +COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1,0 +O=C(NCCc1ccccc1)c1c(O)n2c3c(cccc3c1=O)CC2,0 +Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C,0 +O=C(c1n[nH]c2c1CCCC2)n1ccnc1,0 +O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1cccnc1,0 +CC(C)COC(=O)c1nnsc1NC(=O)Nc1ccccc1,0 +CC1CCN(CC(=O)NCc2ccccc2)CC1,0 +Cc1ccc(CNc2ccc(O)cc2)cc1,0 +CCCCCNC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1,0 +CCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,0 +CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,0 +O=C(CSc1ncn[nH]1)Nc1nnc(-c2ccccc2)s1,0 +C1=Nc2c(NCc3ccccc3)ncnc2Oc2ccccc21,0 +Cc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,0 +Cc1noc(C)c1COC(=O)Cc1ccc(Cl)cc1,0 +COCCN(CC(=O)NC1CCCCC1)C(=O)CSc1nc2ccccc2o1,0 +O=C(NCc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,0 +Cc1cc2ccccc2nc1SCC(=O)N1CCCC1,0 +CN(C(=O)c1cccc(C#N)c1)c1nnc(C2CCCO2)s1,0 +CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1,0 +O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1,0 +COc1cc(OC)c(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl,0 +CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N,0 +O=C(CN1CCCCCC1)Nc1ccc(F)c(F)c1F,0 +CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1,0 +CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1,0 +CC(C)C(NC(=O)NCCc1ccc(F)cc1)C(=O)O,0 +CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2C)s1,0 +O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,0 +CCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O,0 +O=C(CSCCO)N1CCc2ccccc21,0 +CC1(C)Cc2ccccc2C(Nn2cnnc2)=N1,0 +COc1cc(N)ccc1Cc1ccc(N)cc1OC,0 +CCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O,0 +Cn1c(Sc2nc3ccccc3n2C)nc2ccccc21,0 +C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccco1,0 +Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCC4)n2)cc1,0 +CN/C(C)=C1\C(=O)CC(C)(C)C(C(=O)OC)C1=O,0 +CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,0 +O=C(CNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1,0 +Cc1cc2cc(CN(C(=O)C3CC3)C3CCCC3)c3nnnn3c2cc1C,0 +COc1ccc(NC(=O)c2cccs2)cc1O,0 +CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1,0 +CS(=O)(=O)N(CC(=O)N1CCOCC1)Cc1ccccc1,0 +O=C(O)C1CCCCC1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1,0 +Cc1ccc(C(=O)NCCCC(=O)O)o1,0 +CC(C)(C)C1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1,0 +O=C(CCc1nc(-c2ccccc2F)no1)NCCc1ccccc1Cl,0 +Nc1nc(NC(=O)c2cccnc2)nn1-c1ccccc1,0 +CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1,0 +CCN1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1,0 +CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O,0 +CCOC(=O)c1cnn(-c2ncnc3c2cnn3Cc2ccccc2)c1N,0 +CCN1CCCC1CNC(=O)CN1C(=O)COc2ccc(C)cc21,0 +N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2C1c1ccncc1,0 +CCCC1C(C#N)=C(N)Oc2cc(C)n(C)c(=O)c21,0 +CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1,0 +Cc1c(Cl)cccc1NC(=O)CCN1CCCCCC1,0 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