Upload Scaffold_Hop/positive.csv

Scaffold_Hop/positive.csv

@@ -0,0 +1,151 @@
+smiles,score
+CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4c(C)cc(C)cc4C)sc3c2)cc1,0.7706613530695513
+CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1,0.7727063162747809
+CCCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OCCC)cc4)sc3c2)cc1,0.7863450639251351
+CCCCOc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1,0.7833643699565487
+CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1C,0.7850340136054421
+O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc2c(c1)OCCCO2,0.7858954845256214
+CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(Br)cc4)sc3c2)cc1,0.7896872137154823
+CCOCCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F,0.7942672214516874
+CC=CCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1,0.7706146926536732
+CCCCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)CCC)sc3c2)cc1,0.788808178638687
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+CCCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1,0.7752380952380952
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+CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)sc3c2)cc1,0.7834036568213784
+CCCC/C=C/CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F,0.7870619946091644
+C=CCCCCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F,0.7885892926924579
+CCC=CCCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1,0.7706146926536732
+CCCCC#CCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1,0.7688450086193387
+CCCOc1ccc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)cc1,0.7833148763381321
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+CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCCOc4ccccc4)sc3c2)cc1,0.7677299775631646
+CCC/C=C/CCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1,0.7706146926536732
+CCC#CCCCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F,0.7936507936507936
+C=CCCCCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1,0.7767894959762812
+C=CCn1c(=O)sc2cc(NC(=O)c3ccc(OCCC)cc3)ccc21,0.7614051820060403
+CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)cc1,0.7625127208807475
+CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4nc5ccccc5[nH]4)sc3c2)cc1,0.7821416582745888
+CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC4CCCCC4)sc3c2)cc1,0.7540445101420712
+CCN(CC)CCCOc1cc2ncc(C#N)c(Nc3ccc4nc(N)sc4c3)c2cc1C,0.8277288061813038
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+C#CCCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1,0.7706146926536732
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+COc1cc(C(=O)Nc2ccc3[nH]c(=O)sc3c2)ccc1OC1CCCC1,0.7592022792022792
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+CCCOc1ccc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1,0.7935145445875059
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+C/C=C/CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F,0.7905176584421868
+CCC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1C,0.7850340136054421
+CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1,0.7844209977855933
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+CCCCOc1ccc(C(=O)Nc2ccc3nc(S[C@@H](C)C(=O)Nc4nccs4)sc3c2)cc1,0.7855400310490132
+CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2)cc1,0.7954911433172303
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+CCCCOc1ccc(C(=O)Nc2c(C)cc3nc(N/N=C(\C)CC)sc3c2C)cc1,0.7862005307488174
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+CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4ccccn4)sc3c2)cc1,0.7946748591909882
+CCCCOc1ccc(C(=O)Nc2c(C)cc3nc(N)sc3c2C)cc1,0.7960493827160494
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