Upload docking_parp1/positive.csv

docking_parp1/positive.csv

@@ -0,0 +1,151 @@
+smiles,score
+O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1,0.8642857142857142
+O=C(c1ccc2ccccc2c1)N1CCC(c2nc3ccccc3o2)CC1,0.8571428571428571
+Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1,0.85
+COc1ccc(OC)c2sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12,0.85
+NC(=O)c1nc(-c2ccc3c(c2)OCCO3)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1,0.85
+O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cccc2ccccc12,0.85
+O=C(CCN1C(=O)COc2ccccc21)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3,0.85
+O=C1NC(=O)C(=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)C(=O)N1,0.8428571428571429
+O=C(Cc1cccc2ccccc12)Nc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1,0.8357142857142856
+COc1cc([C@@H]2Nc3ccc(C(=O)N4CCCC4)cc3[C@@H]3C=CC[C@H]32)ccc1O,0.8357142857142856
+Cc1ccccc1-c1cc(O)c2c(c1)CN(c1nc(-c3ccccc3)no1)CCO2,0.8357142857142856
+O=C1[C@H]2CN(c3nccc4nc(C(F)(F)F)ccc34)CCN2C(=O)N1CCc1ccccc1,0.8285714285714285
+c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2,0.8214285714285714
+O=C(c1cccc(F)c1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[NH+](Cc1cccnc1)CC2,0.8214285714285714
+O=C(c1cccc2ccccc12)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1,0.8214285714285714
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+O=C(c1cccc(F)c1)N1CCSC12CCN(S(=O)(=O)c1cccc3ccccc13)CC2,0.8142857142857143
+O=C(Cn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1,0.8142857142857143
+Cc1cccc(C[NH+]2CCC(CNC(=O)[C@@H]3C=C4C(=O)[NH+]=c5ccccc5=C4N3C)CC2)c1,0.8142857142857143
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+Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4ccccc43)CC2)cc1C,0.8071428571428572
+O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2cccc3ccccc23)CC1,0.8071428571428572
+Cc1ccc2cccc(Nc3ncnc(Nc4ccc5c(c4)OCO5)c3[N+](=O)[O-])c2n1,0.7999999999999999
+CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCC(=O)c4ccc5c(c4)OCO5)N3N2)cc1,0.7999999999999999
+O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2,0.7999999999999999
+Cc1ccc(C2=NN(C(=O)C[NH+]3CCC4(CC3)OCCO4)[C@H](c3ccccc3Cl)C2)c(C)c1,0.7999999999999999
+C[C@H]1Sc2ccc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cc2NC1=O,0.7999999999999999
+Cc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NC2CC2)N3C(=O)c2ccccc2)cc1,0.7999999999999999
+Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S,0.7928571428571428
+O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1,0.7928571428571428
+COc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@@H]2N=NC(O)=C2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC,0.7928571428571428
+CNC(=O)c1nn(CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12,0.7928571428571428
+C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O,0.7928571428571428
+O=C1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccc4Cl)C3)ccc2N1,0.7928571428571428
+CCc1ccc(N2N=C(C)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)OC5)o3)C2=O)cc1,0.7928571428571428
+Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C,0.7928571428571428
+Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1,0.7857142857142857
+COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1,0.7857142857142857
+CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3Cl)CC(=O)N21,0.7857142857142857
+CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,0.7857142857142857
+Cc1ccc(-c2cc(C(=O)[O-])c3c(-c4cccc([N+](=O)[O-])c4)[nH]nc3n2)cc1,0.7857142857142857
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+O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1,0.7857142857142857
+O=C([C@H]1CN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2O1)N1CCOCC1,0.7857142857142857
+Cc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)c(C)c1C,0.7857142857142857
+CC(=O)N1CCc2cc(C(=O)N3CCO[C@H](c4cc(F)c(Cl)cc4Cl)C3)ccc21,0.7857142857142857
+O=C(c1ccccc1)c1ccc2nc(Nc3ccccc3)c3nncn3c2c1,0.7785714285714286
+O=C(Nc1cccc(N2CCCNC2=O)c1)C(=O)N1CCc2cc(F)ccc2C1,0.7785714285714286
+CCc1cccc2c(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c[nH]c12,0.7785714285714286
+CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2cccc(C)c2)cc1,0.7785714285714286
+COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3CC3)nc3ccccc23)cc1,0.7785714285714286
+CCN(C)C(=O)c1cccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)c1,0.7785714285714286
+COC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=O)N=C2[O-])c2ccccc21,0.7785714285714286
+CCC(=O)N1N/C(=C2\C(=O)N(Cc3ccccc3)C(=O)N=C2[O-])C[C@H]1c1ccc2c(c1)OCO2,0.7785714285714286
+Cc1ccc(-c2nc(C(=O)NC[C@H](O)c3ccccc3)cc3c2[nH]c2ccccc23)cc1,0.7785714285714286
+COc1ccc(CCNC(=O)[C@@]23CC[C@@](C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)cc1OC,0.7785714285714286
+COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21,0.7785714285714286
+O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,0.7785714285714286
+Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2ccc(F)c(F)c2)n1,0.7785714285714286
+C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1=O,0.7785714285714286
+Cc1cc(C)cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCC2=NC=N[C@@H]23)c1,0.7785714285714286
+Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1,0.7785714285714286
+COc1ccc([C@H]2C(C#N)=C3N=C(N)c4c(sc5c4CCCC5)N3C3=C2C(=O)CCC3)cc1OC,0.7785714285714286
+Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(c1nncs1)C3=O,0.7785714285714286
+Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)c1,0.7785714285714286
+O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1,0.7785714285714286
+C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1,0.7714285714285715
+Cc1ccccc1COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1,0.7714285714285715
+O=C1N(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2C12O[C@@H]1CCCC[C@H]1O2,0.7714285714285715
+C[C@@H]1CN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1,0.7714285714285715
+Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3cc(C)cc(C)c3)S2(=O)=O)c1,0.7714285714285715
+C[C@@H](NC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1)c1ccncc1,0.7714285714285715
+COc1ccc(-c2onc(C(=O)c3ccc([N+](=O)[O-])cc3)c2S(=O)(=O)c2ccccc2)cc1,0.7714285714285715
+O=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CCN(c2ncccn2)CC1,0.7714285714285715
+Cn1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21,0.7714285714285715
+CN1CCN(C(=O)[C@@]23CC[C@@](C)(c4nc5cc6c(cc5nc42)OCO6)C3(C)C)CC1,0.7714285714285715
+O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1nsc2ccccc12,0.7714285714285715
+O=C(CCn1c(=O)oc2ccccc21)N1CCC[C@H](c2ncncc2-c2ccncc2)C1,0.7714285714285715
+CC[NH+](Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C1CCCCC1,0.7714285714285715
+Cc1cc(C)c(NC(=O)CNC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c(C)c1,0.7714285714285715
+O=C1C2=C3CCCC[C@H]3SC2=NCN1Cc1nc2ccccc2c(=O)[nH]1,0.7714285714285715
+Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CC[C@H]1NC(=O)NC1=O)CC2,0.7714285714285715
+O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(F)c2cccnc12,0.7714285714285715
+CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccnc4)C3)c(C)cc2NC1=O,0.7714285714285715
+Cc1ccc(-n2cc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)c(-c3ccccc3)n2)cc1,0.7714285714285715
+O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1ccc2c(c1)OCCO2,0.7714285714285715
+COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1O,0.7714285714285715
+Cc1ccn2cc(C(=O)NCCc3cc(F)cc4c3OCOC4)nc2c1,0.7714285714285715
+O=C(C[NH+]1CCC[C@@H](c2cccc(Cc3ccccc3F)n2)C1)N1CCOCC1,0.7714285714285715
+Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2ccc3c(c2)OCO3)c(C)c1,0.7714285714285715
+O=C(Nc1ccc2[nH]ncc2c1)C(=O)N1CCC[C@@H](c2ccccc2)CC1,0.7714285714285715
+COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2,0.7642857142857142
+Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,0.7642857142857142
+CC[C@H](Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1,0.7642857142857142
+O=C(Cc1ccc2ccccc2c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1,0.7642857142857142
+Cc1oncc1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1,0.7642857142857142
+O=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)c1cc2ccccc2oc1=O,0.7642857142857142
+N#Cc1ccc(/C=C2\S[C@@H]3c4ccccc4C(=O)N3Cc3ccccc3C2=O)cc1,0.7642857142857142
+O=C(Nc1ccccc1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1,0.7642857142857142
+CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)n1nc(C)n2c(cc3occc32)c1=O,0.7642857142857142
+COc1ccc(-c2ccnc3nc(Nc4ccc(C)cc4C)[nH]c(=O)c23)cc1OC,0.7642857142857142
+Fc1ccc2c(c1)[C@H](Nc1nc(-c3cccnc3)nc3ccccc13)CCS2,0.7642857142857142
+COc1cc(OC)c(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccccc23)cc1Cl,0.7642857142857142
+Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc(F)c2)CC3)c(C)c1,0.7642857142857142
+O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cccc2ccccc12,0.7642857142857142
+Cc1cc(NC(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)no1,0.7642857142857142
+COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(-c4ccccc4)nc(=O)c32)c1,0.7642857142857142
+Cc1ccc(NC(=O)Cn2cc(-c3nnc(C[NH+]4CCC(C)CC4)o3)c3ccccc32)cc1F,0.7642857142857142
+Cc1ccccc1C(=O)NC1C[C@H]2CCC[C@@H](C1)N2C(=O)NC1CCCCC1,0.7642857142857142
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+O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1,0.7642857142857142
+Cc1cc(NC(=O)C(=O)NCc2ccccc2-n2ccnc2)c2ncccc2c1,0.7642857142857142
+Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1,0.7642857142857142
+O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1,0.7642857142857142
+O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(CN2CCCC2=O)c1,0.7642857142857142
+C[C@H]1C[C@@H](c2ccccc2)C[C@H]([NH+]2CCN([C@@H](C)C(=O)N3CCOCC3)CC2)C1,0.7642857142857142
+C[C@@H](NC(=O)NC1(C)Cc2ccccc2C1)c1nnnn1-c1ccccc1,0.7642857142857142
+Clc1ccc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)c(Cl)c1,0.7642857142857142
+COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c1O,0.7642857142857142
+O=C(Cn1c(=O)c2ccccc2n2nnc(-c3ccccc3)c12)Nc1ccccc1,0.7642857142857142
+COc1ccc(C[NH+]2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c2ccccc12,0.7642857142857142
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+COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1,0.7571428571428571
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+C[C@H]1CC(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2S1,0.7571428571428571
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+Cc1[nH]c2ccccc2c1C(=O)Nc1ccn(-c2ncccc2Cl)n1,0.7571428571428571
+Cc1cccc2cc(C[NH+]3CCC[C@H]3C(N)=O)c(-c3cccc(Cl)c3)nc12,0.7571428571428571
+Cc1cc2nc(N(Cc3ccncc3)C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)sc2cc1C,0.7571428571428571
+CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)c1cn2cccnc2n1,0.7571428571428571
+C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc2c([O-])n[nH]c(=O)c2c1,0.7571428571428571
+Cn1c(CC(=O)NNC(=O)c2ccc3c(c2)CCCC3)nc2ccccc21,0.7571428571428571
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+COC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc1,0.7571428571428571
+Cc1ccc2cc(C#N)c(NCCNC(=O)C34CC5CC(CC(C5)C3)C4)[nH+]c2c1C,0.7571428571428571
+O=C(Nc1cccc2cnccc12)C(=O)N1CCN(C(=O)C2CCCCC2)CC1,0.7571428571428571
+Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3F)cc21,0.7571428571428571
+Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC(c2nc3ccccc3s2)CC1)C(C)C,0.7571428571428571
+Cc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](C[NH+]2CCc3ccccc3C2)C1,0.7571428571428571
+CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3Nc4cc(F)ccc4S(=O)(=O)N3)CC2)cc1,0.7571428571428571
+NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1,0.7571428571428571
+Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccccc5)CC4)c12)OC(C)(C)CC3,0.7571428571428571
+Cc1cccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1,0.7571428571428571
+O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1Cl,0.7571428571428571
+CC1=NC(C)=C(C(=O)N2CCCCC2)[C@H]1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C#N)cc2)CC1,0.7571428571428571
+O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0.7571428571428571
+Cc1[nH]c2nc(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3Cl)nn2c(=O)c1C,0.7571428571428571