diff --git "a/MUV_852/data_clean.csv" "b/MUV_852/data_clean.csv" new file mode 100644--- /dev/null +++ "b/MUV_852/data_clean.csv" @@ -0,0 +1,14652 @@ +SMILES,MUV-852 +Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,0 +O=C(O)/C(=C\c1ccco1)NC(=O)c1cccc2ccccc12,0 +Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1,0 +Cc1ccc(Nc2nc(C(=O)NCc3ccco3)cs2)cc1,0 +CC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2,0 +O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1cc2ccccc2oc1=O,0 +CC1(C)NC(=O)N(CCOCCOc2ccccc2-c2ccccc2)C1=O,0 +CN1CCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C)cc3c2=O)CC1,0 +O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCCN1CCCC1=O,0 +Cc1cccc(Oc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1C,0 +CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,0 +COC(=O)C(NC(=O)Nc1ccccc1F)C(C)C,0 +Cc1cccc2cc(COC(=O)c3ccco3)c(=O)[nH]c12,0 +CC1=CC(=O)/C(=C(\C)NNC(=O)c2ccccc2[N+](=O)[O-])C(=O)O1,0 +CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccn2)cc1,0 +CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-],0 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+COc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc(C(C)C)cc2)cc1,0 +Cc1cc2nnc(SCC(=O)NCC3CCCO3)n2c2ccccc12,0 +Cc1cc(C)n(/N=C/c2ccco2)c(=O)c1C#N,0 +C/C(=N\NC(=O)Cn1cnc2ccccc21)c1cccs1,0 +O=c1cc(-c2ccccc2)[nH]c(SCc2ccc(Cl)cc2)n1,0 +COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1,0 +O=S(=O)(Nc1cccnc1Cl)c1ccc2c(c1)OCCO2,0 +CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21,0 +Cc1nc2ccccc2c(=O)n1NC(=O)C1CCCCC1,0 +COc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br,0 +COc1ccc(C(=O)Nc2ccc(NC(=O)c3cnccn3)cn2)cc1,0 +CCOc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,0 +CC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1Cl,0 +COc1ccc(C(C)=O)cc1COC(=O)c1cc(C)nc2ccccc12,0 +Cc1ccc2c(c1)c1c(n2CC2COC(C)(C)O2)C(=O)CCC1,0 +C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,0 +Cc1nn(CC(=O)O)c(C)c1[N+](=O)[O-],0 +NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12,0 +COc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1,0 +CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1,0 +CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3o2)c1C,0 +CC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,0 +COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1,0 +CC1(C)CC(=O)C(=CNc2ccccn2)C(=O)C1,0 +CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1ccc(Cl)cn1,0 +CCOC(=O)c1cc(NC(=O)Nc2ccccn2)c(C)nc1C,0 +CCOC(=O)CN1C(=O)NC2NC(=O)NC21,0 +CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC,0 +O=C(Nc1cccnc1)Nc1ccccn1,0 +COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccco2)cc1OC,0 +Nc1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)s1,0 +N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1,0 +CNc1nc(OC)nc(N2CCOCC2)n1,0 +COC(=O)Nc1nn(Cc2ccccc2F)cc1Br,0 +Cc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-],0 +COc1ccc(C)cc1-n1c(C)cc(C=O)c1C,0 +COc1ccc(OC)c(-n2c(C)cc(C=O)c2C)c1,0 +O=C(Nc1ccccc1N1CCCC1)c1ccco1,0 +CCN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1,0 +CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,0 +COc1ccccc1N1CCN(C(c2ccc(C)cc2)c2nnnn2C(C)C)CC1,0 +Cn1c(Cn2nnc3ccccc32)nnc1SCC(N)=O,0 +COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1OC,0 +CCN(CC)C(=O)CSc1nc2c(sc(=S)n2CC)c(=O)n1-c1ccccc1,0 +CCSc1nnc(NC(=O)c2csc3c2CCCC3)s1,0 +Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(C(C)C)s1,0 +CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1,0 +Cn1c(-c2ccccc2)cccc1=O,0 +Cc1nnc(SCC(=O)N(C)C2CCCCC2)s1,0 +O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,0 +O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)c1ccccc1,0 +COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1,0 +CN(C(=O)c1ccc(COc2ccccc2Br)o1)c1ccccc1,0 +Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCS1,0 +CCCC(=O)Nc1cccn(Cc2ccccc2Br)c1=O,0 +Cc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1,0 +CCOC(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1,0 +O=S(=O)(c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,0 +CC(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1,0 +O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2cccnc2)c1,0 +O=C(c1ccco1)N1CCN(C2CCCC2)CC1,0 +Cc1ccc(-c2csc(N(CCc3ccccc3)C(=O)COc3ccccc3)n2)cc1,0 +COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1,0 +COc1cc(C)c(Cl)cc1S(=O)(=O)n1ccnc1C,0 +CN1CCN(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1,0 +O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1,0 +Cc1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1,0 +O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCCCC1,0 +N#Cc1c(NC(=O)CCCl)sc2c1CCCCC2,0 +COc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C,0 +Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,0 +COc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,0 +COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CC1,0 +C=CCn1c(CC(=O)OC)cs/c1=N\c1ccc(C(C)=O)cc1,0 +CCCCn1c2ccc(F)cc2c2nnc(NN)nc21,0 +Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0 +O=C(COc1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,0 +C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1,0 +Brc1c(OCCOCCn2cncn2)ccc2ccccc12,0 +Nc1nnc(SCC(=O)NCCOc2ccccc2)s1,0 +CC(=O)Nc1ccc2nc(C3CCCCC3)[nH]c2c1,0 +CC1=C(C)/C(=N/OS(=O)(=O)c2ccccc2)C=CC1=O,0 +CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccc(OC)cc2)c1=S,0 +COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccc(C)cc2)n(C)c1=S,0 +C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1ccco1,0 +Cc1ccc(/C=N/NC(=O)Cc2cccs2)o1,0 +COC(=O)C(Cc1ccccc1)NC(=O)OC1C(=O)c2ccc(OC)cc2OC1c1ccc2c(c1)OCO2,0 +S=C(Nc1cccc(Br)c1)c1ccccc1,0 +CCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)CC1,0 +Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1,0 +CCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1,0 +Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1C#N,0 +c1coc(CNc2c3c(nc4ncnn24)CCC3)c1,0 +Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)CC2CCCO2)cc1,0 +CNC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1,0 +CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C(C)COC)CC1,0 +COc1cnc(-c2ccccc2)nc1Oc1cccc(C)c1C,0 +O=C(Nc1cccnc1)Nc1ccccc1Cl,0 +COc1cccc(NC(=O)CCSc2ccc3ccccc3n2)c1,0 +CCSc1nnc(NC(=O)Cc2ccccc2OC)s1,0 +COc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1,0 +O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2Cl)CC1,0 +Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cc(Cl)ccc3O)ccc21,0 +S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1,0 +Cc1ccc(S(=O)(=O)Cc2cc(-c3ccc(Cl)cc3)no2)cc1,0 +Cc1ccc(OCCOCCn2ccnc2)c(Br)c1,0 +Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,0 +Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1C(C)C,0 +CCOC(=O)C1CCCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)C1,0 +NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccccc1,0 +Cc1csc(SCC(=O)Nc2cccc3nsnc23)n1,0 +Cn1cc(C(=O)N/N=C/C(Br)=C\c2ccccc2)ccc1=O,0 +CCCc1c(C)nc2c(Br)cccc2c1Cl,0 +Cc1ccc(OCC(=O)Nn2cnnc2)c(Br)c1,0 +CC(C)COc1ccc(-c2nnn(CC(=O)N3CCCC3)n2)cc1,0 +O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1,0 +Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1,0 +COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1,0 +O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC1CCCCC1,0 +O=C(O)C1C2C=CC(C2)C1C(=O)NCCOCc1ccccc1,0 +CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccs1,0 +Nc1ncnc2c1ncn2Cc1ccccc1,0 +COC(=O)c1ccsc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,0 +O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1,0 +O=c1ccn(Cc2ccccc2)c(=O)n1Cc1ccccc1,0 +COC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cc1,0 +C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1,0 +O=C(c1ccc(COc2ccc(F)cc2)o1)n1cc(Br)cn1,1 +COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SCC2,0 +CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccn1,0 +COCc1nnc(NC(=O)c2cccs2)s1,0 +Cc1ccccc1C(=O)Oc1ccccc1C(=O)N1CCOCC1,0 +Cc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C2C=CS(=O)(=O)C2)cc1,0 +CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1,0 +COc1ccc(NC(=O)CSc2nncs2)cc1OC,0 +COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)/C=C/c1ccco1,0 +O=C(O)c1cc(Br)ccn1,0 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+COc1ccc(OC)c(-n2c(-c3ccccc3)n[nH]c2=S)c1,0 +C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1,0 +CCCC(C(=O)c1ccccc1)n1cncn1,0 +COC(=O)Cc1c(C)nc2nc(-c3ccc(Cl)cc3)[nH]n2c1=O,0 +COc1ccc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1,0 +Cc1ccc(C)n1NC(=O)c1ccc([N+](=O)[O-])cc1,0 +CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1C,0 +Cc1nc2nc(CSc3ccc(Cl)cc3)cc(=O)n2[nH]1,0 +O=C(O)c1ccc(N2CCCC2=O)cc1,0 +Cc1ccc(CNC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1,0 +CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCc4ccccc4C3)c(C)c2c1,0 +Cc1ccc(SCC(=O)n2nc(C)cc2C)cc1,0 +O=S1(=O)N=C(NCc2ccccc2)c2ccccc21,0 +COc1cc(C2CC3CN(c4ccccc4)C(=O)C34CCCN24)cc(OC)c1OC,0 +COC(=O)c1ccc(C)c(NC(=O)CCc2ccc(OC)c(OC)c2)c1,0 +CCN1C(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])SC1=S,0 +CCn1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c(C)n1,0 +Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1,0 +CC1=C(C(=O)NCCN2CCOCC2)C2(CCC(C)CC2)OC1=O,0 +C/C(CC(=O)NC(C)(C)C)=N\NC(N)=S,0 +Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O,0 +Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)o1,0 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+Cc1ccc(CC(=O)NC(C)CCc2ccccc2)cc1,0 +CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccco1,0 +COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1,0 +CC1CCC/C(=N\NC(=O)c2ccncc2)C1,0 +Cc1cc(Cl)ccc1NC(=S)NCCN1CCOCC1,0 +N=C1C(=C2N=c3ccccc3=N2)C=C(C(=O)c2ccco2)NN1c1ccccc1,0 +CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(C)c([N+](=O)[O-])c1,0 +CCOc1ccc(S(=O)(=O)Nc2nccs2)cc1,0 +CCOC1=C/C(=C/NNc2nc(=O)[nH]nc2C)C=CC1=O,0 +CCC(Cc1ccccc1)NC(=O)CSc1ccsc1[N+](=O)[O-],0 +O=C(CCN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1,0 +Cc1sc2nc(C(C)C)oc(=O)c2c1C,0 +Cc1sc2nc(C(C)(C)C)oc(=O)c2c1C,0 +CC(C)c1onc(C(=O)NCc2ccc(Cl)cc2)c1[N+](=O)[O-],0 +CC1CN(C(=O)CSc2ncnc3sccc23)CC(C)O1,0 +O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,0 +CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1,0 +Cc1ccnc2nc(C(=O)OCCOc3ccc(Cl)cc3)nn12,0 +COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc(OC)c1OC,0 +CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=S)N1C,0 +Cn1nnc2cc(C(=O)Nc3cccnc3)ccc21,0 +CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1,0 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+Cc1nc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1Br,0 +O=C(NC1CCC(c2ccccc2)CC1)c1cccnc1,0 +Cc1cc(C)nc(SCNC(=O)c2ccccc2)n1,0 +C=CCN(c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O,0 +Cc1cc(C)n(CC(=O)N/N=C/c2ccco2)n1,0 +Cc1sc2ncn(-c3ccccc3)c(=O)c2c1C,0 +COc1ccc(CN(C)Cc2ccccc2)c(OC)c1OC,0 +CC1(C)CC(=O)C(C(c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1,0 +COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=S)Nc3cccc(C)c3C)c2)cc1,0 +CCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1,0 +COc1ccc(C2(CNC(=O)c3ccc(Br)o3)CCOCC2)cc1,0 +CCOC(=O)CN(c1ccccn1)S(=O)(=O)c1ccc(OC)cc1,0 +COc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1,0 +CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C,0 +COc1ccc(C(=O)c2oc3ccc(OC)cc3c2NC(C)=O)cc1,0 +O=C1OCC(Cn2c3ccccc3c3ccccc32)O1,0 +CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1,0 +C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccncc1,0 +O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1,0 +Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1C,0 +O=C(Cc1c(F)cccc1Cl)Nc1ncc([N+](=O)[O-])s1,0 +Cc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccco3)c2C)c1,0 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