Upload GSK3B/medium.csv

GSK3B/medium.csv

@@ -0,0 +1,151 @@
+smiles,score
+NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1,0.59
+CCCNC(=O)[C@]1(C)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1,0.52
+Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4c(Cl)cccc4Cl)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.75
+Cc1ccc(C)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1,0.74
+FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1cccc(Cl)c1,0.63
+Cc1ccccc1NC(=O)Nc1ccc(-c2cccc3c2CNC3=O)cc1,0.65
+Cc1[nH]c2ccccc2c1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ccccc23)C(=O)NC1=O,0.73
+CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(N(CCCC(F)(F)F)c3ccccc3)n2)cc1,0.64
+CN(C)CC(=O)Nc1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1,0.61
+O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(F)cccc2[nH]1,0.53
+Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,0.74
+O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccc(C(F)(F)F)cc3)n2)n2n1CC1(C2)OCCO1,0.58
+Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1,0.52
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(Cc3ccccc3)Cc3ccccc3)c2)[nH]1,0.59
+COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccc(O)c5)c4)c[nH]c3n2)cc1OC,0.67
+CC(=O)Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1,0.71
+N#Cc1ccc(-c2n[nH]c3c2Cc2cc(OC4CCOCC4)ccc2-3)cn1,0.65
+C[S+]([O-])c1cc(Cl)cc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1O,0.58
+COc1ccc(C=C(C#N)C#N)cc1,0.64
+CCOc1ccc(OCC)c(NC(=O)Nc2cnc(C#N)cn2)c1,0.58
+COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(C(N)=O)s3)c2cc1OC,0.62
+Fc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)ccc1Cl,0.54
+Cc1ccc(Nc2ccnc(Nc3cccc(C(N)=O)c3)n2)c2cn[nH]c12,0.64
+Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3ccccc3)c1)CCN2,0.72
+Fc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]c2-c2ccncc2)cc1,0.58
+CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12,0.52
+Cc1ccccc1C(O)CNc1ccnc(Nc2cccc(C#N)c2)n1,0.65
+COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCCC5)c4)c3n2)cc(OC)c1OC,0.7
+Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,0.55
+CC(C)S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.55
+Fc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1,0.6
+COc1cc2ncn(-c3cc(OCc4ccccc4Br)c(C(N)=O)s3)c2cc1OC,0.57
+NC[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1,0.58
+COc1cc(N)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1,0.61
+CCOC(=O)c1cnn2c(N)c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)cnc12,0.68
+C(#Cc1ccc2[nH]ncc2c1)CCN1CCC(Cc2ccccc2)CC1,0.59
+CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC,0.52
+O=C1CCN2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3C=C(c3c(Cl)cccc3Cl)N12,0.55
+Oc1nc2cc(N[C@H](COc3cncc(-c4ccc5[nH]c(O)nc5c4)c3)Cc3c[nH]c4ccccc34)ccc2[nH]1,0.67
+COc1ccc(Nc2nccc(-c3cccnc3)n2)cc1,0.73
+Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)cc23)c1,0.59
+COc1ccnc(Nc2ccc(Cl)c(Oc3ccc(C)cc3)c2)n1,0.62
+COCC1CCCN1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,0.54
+Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21,0.68
+COc1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1,0.72
+C[C@]1(C(=O)N2CCOCC2)CO[C@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCO)n3)[nH]2)OC1,0.56
+NCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2C(F)(F)F)CC1,0.68
+Cc1ccc2[nH]c3c4ccc5ccn(C)c5c4c4c(c3c2c1)C(=O)NC4=O,0.51
+OCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,0.59
+Nc1ncnc2c1c(-c1ccc3[nH]c(CCc4ccccc4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.74
+Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(C(F)(F)F)cc3)n2)cc1,0.73
+Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CCCN3CCOCC3)c3ccccc23)cc1,0.53
+O=C1C(c2c(O)[nH]c3cc(Cl)c(Cl)cc23)=Nc2ccccc21,0.54
+NC1CCN(c2ncnc3[nH]ccc23)CC1,0.74
+Fc1ccc(-c2[nH]c(-c3cccc4ccccc34)nc2-c2ccncc2)cc1,0.74
+O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.56
+N#Cc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncc2)cc1,0.61
+N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2,0.56
+CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O,0.53
+NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)CCCC3)C(=O)N2,0.57
+Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21,0.55
+O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12,0.61
+C#Cc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1F,0.66
+CC(C)(CN)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1,0.58
+NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1[N+](=O)[O-],0.75
+CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccncc3)cc2)c2ncn(C(C)C)c2n1,0.53
+CCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O,0.52
+Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,0.65
+O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21,0.58
+CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1,0.63
+CCCCN(C)C(=O)c1cc2c(-c3ccccc3)[nH]nc2s1,0.62
+CN1CCC(Oc2ccc(Nc3nccc(NCC(O)c4ccccc4)n3)cc2Cl)CC1,0.63
+C[S+]([O-])c1cccc(-n2cnc(-c3ccc(F)cc3)c2-c2ccncc2)c1,0.51
+COc1ccc(CN2CCCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1,0.54
+Cc1ccc(NC(=O)c2ccc(N)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,0.7
+O=C(O)c1cc2c(Oc3ccc(I)cc3)cncc2s1,0.58
+Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1,0.56
+OC[C@@]1(CCc2ccccc2)CCCN(c2ncnc3[nH]ccc23)C1,0.63
+OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCC1,0.71
+COc1cc2c(cc1OCC1CCOC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1,0.52
+COc1ccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc1,0.58
+COc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OC,0.51
+Nc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1,0.54
+Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4ccc(Cl)c(Cl)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1,0.71
+O=C1Nc2cc(O)ccc2/C1=C\c1cccc(O)c1,0.53
+NCC(CNc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1,0.61
+CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21,0.66
+Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)c(Cl)cc3n(O)c21,0.52
+FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCNC4)nn23)c1,0.59
+CNCCc1cn(C2=C(c3c[nH]c4ccc(C(=O)N(C)C)cc34)C(=O)NC2=O)c2ccccc12,0.71
+CN(C)C(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2,0.6
+CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)c(C)cc23)=Nc2ccccc21,0.68
+O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(N2CCCC2)o1,0.56
+CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1,0.63
+CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1,0.56
+CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)ccc5[nH]4)c3c2)c1,0.53
+CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,0.69
+COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCOCC1)CC2,0.68
+CSc1ccccc1CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1,0.61
+Nc1nccc(-c2c(-c3ccc(F)cc3)[nH]c3cc(C4CCNCC4)ccc23)n1,0.53
+CC(C)n1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O,0.66
+CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O,0.55
+COc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1,0.73
+Cc1cccc(Nc2nc(NCCc3ccc(O)c(C)c3)ncc2C(N)=O)c1,0.59
+CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21,0.63
+CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CN)cc4)c3c2)c1,0.75
+Fc1cccc(Nc2nccc(-c3ccncc3)n2)c1,0.73
+O=C1Nc2ccccc2/C1=C/c1cc(Br)c(O)c(Br)c1,0.64
+NCC1CCC(CNc2nc(NCc3cc(Cl)cc(Cl)c3)ncc2[N+](=O)[O-])CC1,0.71
+NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12,0.72
+Fc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,0.54
+N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1,0.7
+Cc1c2c(c3c([nH]c4ccccc43)c1C)C(=O)NC2=O,0.65
+Cc1cccc(-n2ncc3c(N)ncnc32)c1,0.59
+O=C(Cc1cn2ccsc2n1)Nc1n[nH]c2ccc([N+](=O)[O-])cc12,0.56
+CCn1c(-c2nonc2N)nc2c(-c3ccc[nH]3)ncc(OCCCN)c21,0.66
+OC(CNc1ccnc(Nc2ccc(Cl)cc2)n1)c1ccc(C(F)(F)F)cc1,0.67
+CC1(C)C=C(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1O,0.65
+O=C1Cc2c([nH]c3cc(Cl)cc(Cl)c23)-c2ccccc2N1,0.68
+NC1=NONC1N1N=NC(c2n[nH]c(-c3ccncc3)n2)C1CN1CCCCC1,0.67
+CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21,0.75
+O=C(O)Cc1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1,0.52
+c1ccc2c(c1)N(c1ncnc3[nH]ccc13)CC21CCNCC1,0.62
+CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O,0.56
+COc1cc2c(cc1OCCO)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2,0.69
+NCc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2,0.7
+O=C(O)CCC1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)cc21,0.54
+O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1F,0.6
+COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1,0.59
+COc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1C1CCCC1,0.58
+COc1cccc(-c2nc3c(Cl)cccn3c2-c2ccnc(NC3CCCC3)n2)c1,0.64
+O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-],0.71
+CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3C)c2)[nH]1,0.63
+CC(C(=O)/C=C/C(=O)NCCCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1,0.53
+CC1(C)C(c2cccc(C(F)(F)F)c2)=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O,0.54
+COc1cccc(-c2cn(C3CC(CO)C3)c3ncnc(N)c23)c1,0.74
+CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@H](O)NC4=O,0.72
+COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCN(C(C)C)CC1)CC2,0.6
+COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(N)=O,0.63
+CCOC(=O)CCCn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2cc(OC)ccc21,0.54
+NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)cc(F)cc1F,0.69
+COc1cccc(C(O)CNc2ccnc(Nc3ccc(Cl)cc3)n2)c1,0.59
+CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1,0.6
+NC(=O)CN(CC(N)=O)S(=O)(=O)c1cccc(Nc2cc(Nc3ccc(-c4ccc(Nc5nc(Nc6cccc(S(=O)(=O)N(CC(N)=O)CC(N)=O)c6)ncc5Cl)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(Cl)n2)c1,0.71
+c1ccc(CN2CCC(Oc3ccc4[nH]ncc4c3)CC2)cc1,0.64
+C[S+]([O-])c1ccc(-c2nc(-c3cccc4ccccc34)c(-c3ccncc3)[nH]2)cc1,0.63
+CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21,0.65
+Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)ncc12,0.62
+Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H](CN2CCC2)C1,0.64
+Nc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)n1,0.56