Upload docking_parp1/negative.csv

docking_parp1/negative.csv

@@ -0,0 +1,151 @@
+smiles,score
+CC(=O)c1c(O)cccc1COc1ccccc1,0.5
+CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1,0.5
+COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1,0.5
+Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1,0.5
+C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1,0.5
+COc1cc(F)c([C@H]([NH3+])c2ccc(SC)cc2)cc1OC,0.5
+CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1,0.5
+O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccccc1Br,0.5
+CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1,0.5
+COc1ccc(C)cc1[C@@H](C)NC[C@@H]1CN(C2CC2)CCO1,0.5
+Cc1ccc(S(=O)(=O)OCCc2coc3ccccc23)cc1,0.5
+CN(C)C(=O)CCCNC(=O)c1ccnc(OC(C)(C)C)c1,0.5
+CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1,0.5
+CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,0.4928571428571429
+COc1cccc(COc2ccc(OC)cc2CCl)c1,0.4928571428571429
+COc1ccc(F)cc1C(=O)Nc1nccs1,0.4928571428571429
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+COc1cc(CNC(=O)c2occc2Br)ccn1,0.4928571428571429
+CCNc1ccc2c(OC)ccc(F)c2n1,0.4928571428571429
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+CCOc1cc(CO)cc(Br)c1OCc1ccccc1F,0.4928571428571429
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+CCSc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cn1,0.4928571428571429
+Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C,0.4928571428571429
+[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl,0.4928571428571429
+C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1,0.4857142857142857
+Cc1cc(C)cc(NC(=O)CC(C)C)c1,0.4857142857142857
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+Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.4857142857142857
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+CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1,0.4785714285714286
+Cc1cc(N2CC[C@H](C)[C@H](O)C2)nc(C)[nH+]1,0.4785714285714286
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+CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl,0.4785714285714286
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+C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+],0.4714285714285714
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+CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.4714285714285714
+C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-],0.4714285714285714
+O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1,0.4714285714285714
+CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1,0.4714285714285714
+CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.4714285714285714
+CSc1nncn1/N=C\c1cc(Cl)ccc1F,0.4714285714285714
+COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.4714285714285714
+COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1,0.4714285714285714
+C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](OCC2CCCCC2)C1,0.4714285714285714
+CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C,0.4714285714285714
+CCC[NH2+][C@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1,0.4714285714285714
+Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1,0.4714285714285714
+C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1,0.4714285714285714
+CC[NH2+][C@@]1(C(=O)OC)CCC[C@@H](Oc2ccccc2)C1,0.4714285714285714
+Cc1c(F)cc(N)cc1S(=O)(=O)NCC(N)=O,0.4714285714285714
+O=C(CCCO)Nc1ccc(F)cc1F,0.4642857142857143
+CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1,0.4642857142857143
+C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1,0.4642857142857143
+CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1,0.4642857142857143
+C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1,0.4642857142857143
+C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-],0.4642857142857143
+CCCCOc1ccccc1NC(=O)c1scnc1C1CC1,0.4642857142857143
+C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-],0.4642857142857143
+C[C@@H](CCO)SCc1ccccc1OC(F)F,0.4642857142857143
+COc1ccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1OC(F)F,0.4642857142857143
+O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1,0.4571428571428572
+CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-],0.4571428571428572
+CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1,0.4571428571428572
+C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,0.4571428571428572
+C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br,0.4571428571428572
+C/C=C/C=C/C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1,0.4571428571428572
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+CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.45
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+CCc1nn(C)cc1CNC(=O)C1(CC)CCC1,0.45
+C1=C(CC[NH2+]Cc2ccco2)CCCC1,0.45
+COCc1ccc(C[NH+](C)Cc2ccccc2O)o1,0.45
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+CN1C[NH+](C)CC2=C1NCNS2(=O)=O,0.4428571428571429
+CC(C)c1nc(CSCc2ccnn2C)no1,0.4428571428571429
+C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+],0.4428571428571429
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+CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.43571428571428567
+CC[C@H](C)Sc1nncn1-c1ccccc1C,0.43571428571428567
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+COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C,0.42142857142857143
+CC[C@@H](C)N(CC)C(=O)c1ccccc1N,0.42142857142857143
+CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.42142857142857143
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+CCOc1ccc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)cc1OC,0.0