diff --git "a/MUV_737/data_clean.csv" "b/MUV_737/data_clean.csv"
new file mode 100644--- /dev/null
+++ "b/MUV_737/data_clean.csv"
@@ -0,0 +1,14692 @@
+SMILES,MUV-737
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+O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)CC1,0
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+CCOC(=O)c1cc(C)n(CCc2cnc[nH]2)c1C,0
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+O=C(NCc1ccccc1)C1COc2ccccc2O1,0
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+CCCCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C,0
+O=C(COc1ccc(Br)cc1)Nc1ccncc1,0
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+O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1,0
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+COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S(C)(=O)=O)n2)cc1,0
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+COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)cc1,0
+COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1,0
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+O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccco1,0
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+O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F,0
+O=C(CCNC(=O)c1ccc(Br)o1)NC1CCCC1,0
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+CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C,0
+O=C(NC1CCCC1)c1cccnc1N1CCCCCC1,0
+CC1=CC2=c3cc(C)cc(C)c3=NC(c3ccc4c(c3)OCO4)N2N1,0
+O=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0
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+O=C(c1cc2ccccc2o1)c1nc2c(n1O)CCCCC2,0
+O=C(c1ccccc1)n1c(=S)nc2ccccn21,0
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+COc1ccccc1OCCSc1nc(=O)c2ccccc2[nH]1,0
+Cc1sc2ncnc(Oc3ccc(-n4ccnc4)cc3)c2c1C,0
+C=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1,0
+O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1,0
+CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)NCc3ccco3)n12,0
+N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1,0
+COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1,0
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+O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2,0
+CN(CCC(=O)Nc1ccc(Br)cc1)Cc1ccccc1,0
+COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1,0
+O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0
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+CC(=O)Nc1ccc(N/C=C/C(=O)c2ccco2)cc1,0
+CC(=O)Nc1cc2c(nc1C)nc(C)n2Cc1ccc(Br)cc1,0
+O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)NCc1ccco1,0
+COc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C,0
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+O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,0
+CCCC(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1,0
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+Nc1nonc1-c1nc2ccccc2n1CC(=O)NC1CCCC1,0
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+CCCCN1C(=O)NC(=O)/C(=C(/CC)NCc2cc(OC)cc(OC)c2)C1=O,0
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+C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC(=O)NCc1ccco1,0
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+O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1,0
+CC(C)(CO)NC(=O)C(c1ccccc1)c1ccccc1,0
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+O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(C(=O)c2ccco2)CC1,0
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+Cn1c(SCc2nnc(-c3ccccc3Br)o2)nc2sc3c(c2c1=O)CCC3,0
+O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2ccccc2)o1,0
+Cc1ccc(CN(C)CCc2ccccn2)cc1,0
+Clc1ccc(-c2onc3c2CCCC3)cc1,0
+COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1,0
+Cc1csc(NC(=O)CCSCCc2ccccn2)n1,0
+Cc1onc(-c2ccccc2Cl)c1C(=O)OCN1C(=O)c2ccccc2C1=O,0
+O=C(Nc1nc2ccccc2n1CCOc1ccccc1)c1ccco1,0
+O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Br)o1,0
+COc1ccc(OC)c(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1,0
+Cc1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)no1,0
+O=C(O)c1cc2cc(F)ccc2[nH]1,0
+N#[N+]/C=C(\[O-])CNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0
+CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1,0
+Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCc2ccccc21,0
+O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1,0
+CCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1,0
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1,0
+CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1,0
+COc1ccc(NC(=O)CC(Cc2ccccc2)C(=O)O)cc1,0
+O=C(Nc1ccncc1)Nc1ccccn1,0
+O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCc2ccccc21,0
+O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1,0
+COc1ccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)COC(C(C)C)C4)cc1,0
+CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ncn[nH]1,0
+CCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1,0
+O=C(NCCCN1CCOCC1)c1ccc(Br)cc1,0
+CCOC(=O)c1sc2sc(C(=O)OCC)c(CN3CC(C)OC(C)C3)c2c1CN1CC(C)OC(C)C1,0
+O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,0
+COc1cccc(C(O)c2cnc(C(C)C)n2C)c1OC,0
+CC1CN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC(C)O1,0
+Cc1cc(=O)nc(-n2[nH]c(C)cc2=O)[nH]1,0
+Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1,0
+Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1,0
+O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CC2)nc1,0
+Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCCCC3)cc12,0
+CSc1nc2ccccc2n1C(=O)NC1CCCCC1,0
+CN(Cc1ccccc1)C(=O)Nc1ccccc1,0
+CCOc1ccc(NC(=O)C(C)O)c(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c1,0
+Cc1nn(-c2ccccc2)c2sc(C(=O)n3cccn3)cc12,0
+O=C1CC(c2cccc(Br)c2)C2=C(CCCC2=O)N1,0
+O=C(CCSc1ccccc1)Nc1ncccn1,0
+CCn1c(SC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1,0
+O=C(NCc1cccnc1)c1ccc(COc2cccc3ccccc23)o1,0
+Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N1CCC(C)CC1)S2,0
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+CSc1ncc(Cl)c(C(=O)C(C#N)c2nc(=O)c3cc(C)cc(C)c3[nH]2)n1,0
+O=S1(=O)N=C2CCCCCN2C(c2ccncc2)N1,0
+CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(Cl)s3)o2)CC1,0
+O=C(Cc1cccs1)Nc1ccc(NC(=O)c2ccco2)cc1,0
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+COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1,0
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+Brc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1,0
+COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccs1,0
+O=C(CSc1nc2ccccc2o1)N1CCN(c2ccc(Cl)cc2)CC1,0
+COC(=O)c1sc2nc(CSc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c2c1C,0
+COc1cccc2c(=O)n(CC(=O)NC3CCCC3)ccc12,0
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+O=C(OCc1cc2ccccc2[nH]c1=O)C1CCCCC1,0
+COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1,0
+O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccccc2Cl)=NO1,0
+O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)NCc1ccco1,0
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+Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,0
+COc1ccc(N2CCN(C(=O)CCc3nc(-c4ccc(C)cc4)no3)CC2)cc1,0
+CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1,0
+Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O,0
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+COC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1,0
+Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1,0
+CCC(=O)NCCCOc1ccccc1,0
+Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C,0
+COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)o1,0
+CCOc1ccc(S(=O)(=O)N2CCCCCC2)c2ccccc12,0
+CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC,0
+Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1,0
+Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)Cc1cccs1,0
+COc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21,0
+CCCC(O)(CCN(C)C)c1ccc(OC)cc1,0
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+Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1,0
+O=C(NCc1cccs1)Nc1cccs1,0
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+Cc1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1,0
+Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC1COc2ccccc2O1,0
+C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1,0
+CCN(C(=O)c1ccc(NC(C)=O)cc1)c1ccccc1C,0
+CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1,0
+CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O,0
+O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCCC1,0
+O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,0
+COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,0
+CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1,0
+CCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1,0
+CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc21,0
+O=C(COc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,0
+Cc1cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)no1,0
+CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1,0
+COc1cc(OC)cc(-c2nnc(SCc3cccnc3)o2)c1,0
+Cn1nnnc1SCC(=O)NC(C)(C)C,0
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+N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2,0
+CCCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCOCC1,0
+O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,0
+Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cccs1,0
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+COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C,0
+O=C(CC1CCCCC1)NCCCN1CCOCC1,0
+CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1NCc1ccccc1,0
+Cc1cccc2cc(CN(Cc3cccnc3)C(=O)c3ccncc3)c(=O)[nH]c12,0
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+COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1,0
+CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1,0
+Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1,0
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+O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2,0
+O=C(c1ccco1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1,0
+CC(c1ccco1)N(C(=O)Nc1ccccc1)C1CCCCC1,0
+COc1cc(OC)c(-c2nn3c(-c4ccncc4)nnc3s2)cc1OC,0
+Cc1cc(NCCN2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1,0
+COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1O,0
+CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1,0
+CCOc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O,0
+Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1,0
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+COc1ccccc1N1CCN(Cc2ccc(Br)o2)CC1,0
+COc1cc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2cc1OC,0
+CCN1C(=O)CSc2ccc(C(=O)NCc3ccccc3OC)cc21,0
+CCOc1ccc(CC2SC(Nc3ccccn3)=NC2=O)cc1,1
+O=C(NC1CCCCCCC1)c1ccccc1O,0
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+O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1,0
+CC(C)Cc1ccc(C(C)NC2=NCCC2)cc1,0
+CN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1,0
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+CCc1nc2sc(C)cc2c(=O)n1CCO,0
+COc1cccc(OCCNC(=O)c2cccc(OC)c2)c1,0
+O=C(NC1CCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1,0
+CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1,0
+O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1,0
+O=C(CC12CCC(CC1)C2)NCc1ccc2c(c1)OCO2,0
+O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2ccccc2)C1,0
+CN(C)CCN1CCc2ccccc21,0
+CN1C(=O)C(O)(CC(=O)c2ccccn2)c2cc(Br)ccc21,0
+O=c1nc(CN2CCN(c3ccccc3)CC2)[nH]c2ccccc12,0
+COc1ccccc1CC1C(=O)C2CCN1CC2,0
+COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC,0
+c1ccc(-c2nnc(-c3ccccc3)c(-c3c[nH]c4ccccc34)n2)cc1,0
+CCN/C(O)=C1/C(=O)Nc2ccccc2C1=O,0
+O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NCC1CCCO1,0
+COc1cccc(OCC(=O)NC2CCCCC2)c1,0
+CCOC(=O)N1CCC(NC(=O)CCc2nc(-c3ccccc3F)no2)CC1,0
+COc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1,0
+CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2)c1N,0
+O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1,0
+Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1,0
+CCOC(=O)N1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1,0
+CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1C,0
+COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1,0
+O=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1,0
+CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC,0
+CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1,0
+O=S(=O)(c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2c1)N1CCCCC1,0
+COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1,0
+CN(Cc1cnn(C)c1)C(=O)C1CCCCC1C(=O)O,0
+CCOc1ccccc1CNC(=O)C1CCN(c2nc3ccccc3o2)CC1,0
+COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)cc1,0
+COc1ccc(-n2c(C)cc(C(=O)Cn3nnc4ccccc4c3=O)c2C)cc1,0
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+COc1ccc(-n2c(SCC(=O)N3CCCCC3C)nnc2-c2cccnc2)cc1,0
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+Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1,0
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+CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2)c1C,0
+C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)OC,0
+Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1,0
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+Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3n2)cc1,0
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+CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCC)cc1,0
+CCC1(C)OCC(Cn2c3ccccc3c3ccccc32)O1,0
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+O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1,0
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+COc1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1,0
+CC(=O)Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1,0
+O=C(CNC(=O)c1cccs1)NCCN1CCN(c2ccccc2F)CC1,0
+Cc1ccc(C(=O)N2CCCC2)cc1Br,0
+COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1,0
+Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(C)c2)cc1,0
+Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c1C,0
+O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NC1CCCc2ccccc21,0
+Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccccn1,0
+Cc1nc2cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)ccc2n1-c1ccccc1,0
+COc1cc(C(=O)OC2CCCCC2=O)cc(OC)c1C,0
+CCNC(=O)NC(=O)C(C)Oc1ccc(C(=O)OC)cc1,0
+CCOC(=O)Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1,0
+COc1ccc(Cc2nnc(SCC(=O)c3ccccc3)o2)cc1,0
+Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)c1ccccc1,0
+C=CCCCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1,0
+COc1nnc(-c2ccc(C)c(S(=O)(=O)NCCO)c2)c2ccccc12,0
+Cc1nonc1NC(=O)Nc1cccnc1,0
+N#Cc1c(-c2ccccc2)[nH]c(SCc2nc(N)nc(N3CCCCC3)n2)nc1=O,0
+CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O,0
+Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,0
+COc1ccc(CNC(=O)CCCCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1,0
+CCc1cc2cc(C(=O)N3CCN(c4ccccc4)CC3)sc2s1,0
+CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccc(F)c3)cc2c1,0
+Cc1[nH]c(=S)[nH]c(=O)c1CCOc1ccccc1,0
+CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccccc1F,0
+Oc1[nH]c2ccccc2c1OCc1ccncc1,0
+CN(C)c1ccc(C(=O)c2ccc(O)cc2O)cc1,0
+CCCCNC(=S)NNC(=O)c1csc(C(C)C)c1,0
+COc1cc(OC)cc(C(=O)Nn2c(C)nc3ccccc3c2=O)c1,0
+CCn1c(CSc2nc3ccccc3n2C)nc2ccccc21,0
+COCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1,0
+CC(C)c1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1,0
+Fc1ccccc1CSc1nncn1NCc1cccs1,0
+C=C(Br)Cn1c(CCCC)nc2ccccc21,0
+Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1,0
+CCc1ccc(CCC(=O)Nc2nccs2)o1,0
+c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)c23)c1,0
+CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1Cl,0
+CCOC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,0
+Cc1cccc(-c2nsc(SCC(=O)Nc3cc(C)on3)n2)c1,0
+Cc1conc1NC(c1cccs1)c1ccc2cccnc2c1O,0
+COc1ccc(CCNC(=O)C2=COCCO2)cc1,0
+Cn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1,0
+CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1,0
+Cc1nc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)sc1C,0
+CCCn1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc2ccccc21,0
+O=C(Cn1c(=O)oc2ccccc21)N(Cc1ccccc1)C1CCS(=O)(=O)C1,0
+CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21,0
+C=CCn1c(=O)/c(=C\c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2,0
+Cc1sc2ncnc(OCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1C,0
+CC1(C)Cc2c(C#N)c(NC3CCCCC3)nc(-c3ccco3)c2CO1,0
+CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1,0
+O=C(NC1CCC(C(=O)O)CC1)OCc1ccccc1,0
+CCOCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,0
+C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1,0
+O=C(Cc1coc2ccc3ccccc3c12)NCc1ccccc1,0
+N#Cc1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3,0
+Cc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)o1,0
+O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCCO2,0
+COc1ccc2nc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1,0
+N#Cc1nc(-c2ccccc2F)oc1NCc1ccccc1,0
+Cc1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)no1,0
+COc1cccc(NC(=O)Cc2nnc(SCCOc3ccccc3)n2C)c1,0
+CCC12CN(S(=O)(=O)c3ccc(C)cc3)CC(CC)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2=O,0
+CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(SC)cc3)cc2)CC1,0
+CCOC(CNC(=O)c1cc(C)nn1-c1ccccc1)OCC,0
+Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)CCCC1,0
+CCN(CC)CCCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1,0
+O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3,0
+O=c1[nH]cnc2scc(C3COc4ccccc4O3)c12,0
+c1cc2c(cc1CCNC1C3CC4CC(C3)CC1C4)OCO2,0
+COC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2,0
+Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1,0
+COc1ccc2oc(=O)c(C(=O)NCc3ccccn3)cc2c1,0
+Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1,0
+COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2)cc1,0
+COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1,0
+CCC(CC)C(=O)Nc1cccc(C(=O)c2ccccc2)c1,0
+Cc1sc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C#N)c1C,0
+COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC,0
+Cc1ccc(OCCCSc2ncccn2)cc1C,0
+O=C(/C=C/Nc1cccc(O)c1)c1ccccc1,0
+CCNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCCC2)cc1,0
+CC(=O)Nc1ccc(NC(=O)CSC2=NCCS2)cc1,0
+Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3O)cc1,0
+O=c1oc2ccccc2cc1-c1nnc(NCc2ccco2)s1,0
+COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NC3CC3)C2=O)cc1,0
+COc1ccccc1C1C=C(c2ccc(Br)cc2)N=C2N=C(NS(C)(=O)=O)NN21,0
+O=C(Cn1nnc2ccccc21)C1CC1,0
+CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(C(C)=O)c1,0
+O=c1c2ccccc2nc(-c2ccco2)n1-c1nccs1,0
+COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1=O)SCC2,0
+CCOC(=O)c1cc2occc2n1CC(=O)N1CCCc2ccccc21,0
+CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,0
+Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12,0
+CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21,0
+Cc1ccc2nc(SCC(=O)c3ccc(Cl)s3)[nH]c2c1,0
+O=C(Nc1ccon1)C1CCN(S(=O)(=O)c2cccs2)CC1,0
+CCOC(=O)c1c(C)n(C)c2cc(Br)c(C(=O)OC)cc12,0
+Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c(C)c1,0
+O=C(Cn1c(=S)nc2ccccn21)N1CCc2ccccc2C1,0
+COCCCN1C(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2C1=O,0
+Clc1ccc(NCc2nnc3n2CCCCC3)cc1,0
+COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12,0
+COc1ccccc1NC(=O)COc1ccccc1,0
+CC(=O)Oc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1,0
+O=C(Cc1ccccc1)NC1CCN(C(=O)NCc2ccccc2)CC1,0
+C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21,0
+COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1,0
+O=C(NCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1,0
+CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1,0
+Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)cc1,0
+Cc1occc1-c1nnc(SCC(=O)NCc2cccs2)n1CC1CCCO1,0
+CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1,0
+Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1,0
+CC(C)Cc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1,0
+COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCCC4)cnc32)cc1,0
+O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1cccs1,0