Upload docking_parp1/medium.csv

docking_parp1/medium.csv

@@ -0,0 +1,151 @@
+smiles,score
+CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O,0.75
+Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C,0.75
+O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12,0.7285714285714285
+Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2,0.7214285714285714
+O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1,0.7214285714285714
+CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1,0.7142857142857143
+CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1,0.7142857142857143
+CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1,0.7071428571428572
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+O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1,0.6357142857142858
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+C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,0.6285714285714287
+COc1ccc([C@@H]([NH2+]Cc2ccc(Cl)nc2)c2ccc(F)cc2)cc1,0.6285714285714287
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+Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H](C)C2)C(C)C)c1,0.6214285714285713
+COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O,0.6214285714285713
+O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1,0.6214285714285713
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+Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1,0.6142857142857142
+CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1,0.6071428571428571
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+COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1,0.5928571428571429
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+C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1,0.5714285714285714
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+CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1,0.5642857142857143
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