diff --git "a/MUV_846/data_clean.csv" "b/MUV_846/data_clean.csv" new file mode 100644--- /dev/null +++ "b/MUV_846/data_clean.csv" @@ -0,0 +1,14712 @@ +SMILES,MUV-846 +CCOC(=O)C1(Cc2ccc(O)cc2)NC(c2ccco2)C2C(=O)N(c3ccccc3F)C(=O)C21,0 +S=C(c1ccccc1)N1CCCc2ccccc21,0 +O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc2c(c1)OCO2,0 +Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1,0 +O=C(CSc1cccc[n+]1[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],0 +CC1(C)NC(=O)N(CCOCCOc2ccccc2-c2ccccc2)C1=O,0 +CCc1ccc(/C=N/NC(=O)c2ccc(Br)o2)s1,0 +O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1,0 +COC(=O)c1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1,0 +CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2,0 +C=CCNC(=S)Nc1ccc(Br)cc1F,0 +Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1,0 +O=C(O)c1cccc(CSc2nnc(-c3ccco3)o2)c1,0 +O=c1c2ccccc2ncn1CCCOc1ccccc1[N+](=O)[O-],0 +OCc1ccccc1OCCOc1ccc(Cl)c2cccnc12,0 +CCCOc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,0 +O=C(NCCCO)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0 +O=C(Nc1ccc([N+](=O)[O-])cc1)C1C(c2ccccc2)=C1c1ccccc1,0 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+O=C(O)c1cnc(N2CCOCC2)nc1,0 +CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccccc1,0 +c1ccc2c(c1)OCCOCCOCCO2,0 +CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)C(=O)NC1=S,0 +O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1,0 +COc1cc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])ccc1O,0 +O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc2ccccc2c1,0 +COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1,0 +Cc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)o1,0 +COc1ccc(-c2cc(-c3nnc(-c4ccncc4)o3)c3ccccc3n2)cc1,0 +O=C(Cc1cccs1)Nc1nc2ccccc2s1,0 +Cc1nc2ccccc2c2c1C(=O)N(Cc1cccnc1)C2=O,0 +CCOCCN(C=O)c1cccc(OC)c1,0 +CCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1,0 +COc1ccc(N2CCN(C(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)CC2)cc1,0 +Cc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1,0 +COc1ccc(-c2nc(N)n(C(C)=O)n2)cc1,0 +CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,0 +Cc1ccc(CSc2nnc(-c3ccncc3)o2)c(C)c1,0 +O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1,0 +COC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C,0 +O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1Cl,0 +O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc21)NCc1ccco1,0 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+Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1,0 +Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccc(Cl)cc2)cc1,0 +CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Cl)cc1,0 +CC/C(C)=N/NC(=S)NCc1ccco1,0 +COc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc(OC)c1O,0 +O=C(O)CCn1c(-c2ccccc2)cc2c1CCCC2=O,0 +COc1cc(NC(=S)NC(=O)c2ccco2)ccc1NC(=O)C(C)C,0 +C=CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1,0 +CCOC(=O)COc1ccc(C(=O)c2ccccc2)c(O)c1,0 +CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,0 +COc1ccc(C(=O)C2CCCN(Cc3cn[nH]c3-c3ccccc3)C2)cc1OC,0 +Cc1cccc(-c2nc3sc(C)cc3c(=O)o2)c1,0 +Clc1ccccc1-c1nnc2sc(-c3cccs3)nn12,0 +CCN(CC)c1cnn(C/C(=N/OC)c2ccc(Cl)cc2)c(=O)c1Br,0 +Cc1ccccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1,0 +CSc1nnc(-c2ccco2)c(-c2ccco2)n1,0 +CC(=O)c1cnc(-c2ccccc2Cl)s1,0 +COc1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)c3ccccc3n2)c(OC)c1,0 +Cc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1[N+](=O)[O-],0 +CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1,0 +COc1cccc(NC(=O)C(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c2ccccc2)c1,0 +COc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2=O,0 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