diff --git "a/data/train.csv" "b/data/train.csv" new file mode 100644--- /dev/null +++ "b/data/train.csv" @@ -0,0 +1,3781 @@ +Drug_ID,Drug,Y +CHEMBL2325714,CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc(N)c3)n2)CC1,1.35 +CHEMBL256985,CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1,1.14 +CHEMBL298384,COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O,2.6 +CHEMBL205807,CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21,2.35 +CHEMBL1652621,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,2.36 +CHEMBL211866,CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1,1.38 +CHEMBL149979,Nc1nc(-c2ccccc2)nc2c1nc(O)n2Cc1ccccc1,4.16 +CHEMBL2104888,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@H](O)[C@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,2.8 +CHEMBL1222381,O=C(NC1CC1)c1cc(-c2cccs2)on1,2.54 +CHEMBL1645493,CNC(=O)c1ccc2c(=O)cc(-c3cccnc3)[nH]c2c1,1.01 +CHEMBL324519,Oc1nc2ccccc2c(O)c1-c1ccccc1,0.73 +CHEMBL2335121,CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)O)c2C)cc1,1.18 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