Upload QED/medium.csv

QED/medium.csv

@@ -0,0 +1,151 @@
+smiles,score
+CCCc1cc(OC)nc2nc(C(=O)c3ccccc3)cn12,0.6790943321458249
+C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.6721670015102429
+CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.6892790401674748
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+CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cnc(-c2cccnc2)s1,0.6635539820707265
+NC(=O)N1c2ccccc2C=Cc2ccccc21,0.748363450121821
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+CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1,0.7212188183495608
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+C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,0.6613983123356469
+CC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12,0.5760491507711698
+CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.7076839757627938
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+COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1,0.7311332498458379
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+CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12,0.7368692633615045
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+Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1,0.516872597967598
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+CC[NH+](C1CC1)[C@@H](C[NH3+])c1cccc(OC)c1OC,0.7327759370714261
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+CN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.5125373243936076
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