diff --git "a/chembl214_ki.csv" "b/chembl214_ki.csv" new file mode 100644--- /dev/null +++ "b/chembl214_ki.csv" @@ -0,0 +1,3318 @@ +smiles,y +COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1,-1.869231719730976 +Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1,-0.4771212547196624 +COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1,-2.400002345927956 +COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1,-2.7000023971422538 +CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3,-0.255272505103306 +CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,-0.4623979978989561 +CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.3979400086720376 +CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1,-1.863322860120456 +CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,-1.380211241711606 +CCCN(CCC)CCc1cccc2c1CC(=O)N2,-3.231979026831504 +CN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1,-1.9637878273455551 +CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1,-1.7634279935629371 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