Upload Perindopril_MPO/medium.csv

Perindopril_MPO/medium.csv

@@ -0,0 +1,151 @@
+smiles,score
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+O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](O)C1CCCCC1,0.503831473655779
+CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC1CCCCCC1)n2CC,0.5082650227325636
+CCC[C@@H](NC(=O)c1[nH]c(C)c(C(=O)OCC)c1C)C(=O)N1CCc2sccc2C1,0.5222329678670935
+COc1ccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)cc1,0.5322906474223771
+Cc1ccc(C(=O)NCCNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)cc1F,0.5427463895880402
+COCCn1ccc2ccc(NC(=O)N3[C@H]4CCCC[C@@H]4C[C@H]3C)cc21,0.5298129428260175
+Cc1ccc(-c2ncco2)cc1NC(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C,0.5043668951391246
+COc1ccccc1C(=O)N1[C@@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C[C@@H]2CCCC[C@H]21,0.5036101551853349
+COc1ccccc1C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NCCCn1cccn1,0.5529784118452926
+CCCN1C(=O)c2c(C(=O)Nc3ccc(C(=O)OCC)cc3)ncn2C[C@]1(C)C(=O)NC1CCCC1,0.5144957554275266
+COc1ccccc1C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)N1CCN(c2cccc(C)c2C)CC1,0.5072996561958923
+COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)Cc1c(C)[nH]c2ccccc12,0.5640760748177662
+CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-],0.5020284058947295
+Cc1nc(C)n(-c2ccccc2NC(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C)n1,0.5107539184552492
+COCCn1ccc2ccc(NC(=O)N3[C@H]4CCCC[C@H]4C[C@H]3C)cc21,0.5298129428260175
+C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)Cc1c[nH]c2ccccc12,0.5115488666693087
+CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@@H]3CCCC[C@@H]3C)c(=O)c12,0.5191967039488062
+CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccccc1F,0.5017953379128578