smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1nccc(N2CC[N@@H+](C3CC[NH+](C)CC3)[C@@H](CCO)C2)c1C#N ZINC000072432938 537145719 /nfs/dbraw/zinc/14/57/19/537145719.db2.gz SGEPALPBEFQXMJ-INIZCTEOSA-N 2 2 359.474 0.929 50 30 FCEALP COc1nccc(N2CC[N@H+](C3CC[NH+](C)CC3)[C@@H](CCO)C2)c1C#N ZINC000072432938 537145723 /nfs/dbraw/zinc/14/57/23/537145723.db2.gz SGEPALPBEFQXMJ-INIZCTEOSA-N 2 2 359.474 0.929 50 30 FCEALP N#Cc1cccc(C[NH+]2CCN(C(=O)[C@H]3CCC[N@@H+](CC(N)=O)C3)CC2)c1 ZINC000091587172 526704411 /nfs/dbraw/zinc/70/44/11/526704411.db2.gz JMIZPBZNJNEFQM-SFHVURJKSA-N 2 2 369.469 0.400 50 30 FCEALP N#Cc1cccc(C[NH+]2CCN(C(=O)[C@H]3CCC[N@H+](CC(N)=O)C3)CC2)c1 ZINC000091587172 526704414 /nfs/dbraw/zinc/70/44/14/526704414.db2.gz JMIZPBZNJNEFQM-SFHVURJKSA-N 2 2 369.469 0.400 50 30 FCEALP CC(C)(C)c1cc(C=NNC2=[NH+]CCN2)c(O)c(C=NNC2=[NH+]CCN2)c1 ZINC000225438270 518991237 /nfs/dbraw/zinc/99/12/37/518991237.db2.gz YZSNVNIXIFDGGE-HIWNQQMRSA-N 2 2 370.461 0.455 50 30 FCEALP C[N@@H+]1CCc2c(C#N)c(NCCC[NH+]3CCOCC3)n3cnnc3c2C1 ZINC000013721740 487565622 /nfs/dbraw/zinc/56/56/22/487565622.db2.gz FEXVPPDBVDHBQJ-UHFFFAOYSA-N 2 2 355.446 0.723 50 30 FCEALP C[N@H+]1CCc2c(C#N)c(NCCC[NH+]3CCOCC3)n3cnnc3c2C1 ZINC000013721740 487565629 /nfs/dbraw/zinc/56/56/29/487565629.db2.gz FEXVPPDBVDHBQJ-UHFFFAOYSA-N 2 2 355.446 0.723 50 30 FCEALP C=CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1C1CC[NH2+]CC1 ZINC000426677788 489579381 /nfs/dbraw/zinc/57/93/81/489579381.db2.gz SPXCWHUZCUOROR-UHFFFAOYSA-N 2 2 364.519 0.797 50 30 FCEALP N#CCCNC(=O)C[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058245769 526460993 /nfs/dbraw/zinc/46/09/93/526460993.db2.gz MIEXWBVAFDPJFD-SFHVURJKSA-N 2 2 370.501 0.945 50 30 FCEALP N#CCCNC(=O)C[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058245769 526460998 /nfs/dbraw/zinc/46/09/98/526460998.db2.gz MIEXWBVAFDPJFD-SFHVURJKSA-N 2 2 370.501 0.945 50 30 FCEALP N#CCCNC(=O)C[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058245770 526461137 /nfs/dbraw/zinc/46/11/37/526461137.db2.gz MIEXWBVAFDPJFD-GOSISDBHSA-N 2 2 370.501 0.945 50 30 FCEALP N#CCCNC(=O)C[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058245770 526461142 /nfs/dbraw/zinc/46/11/42/526461142.db2.gz MIEXWBVAFDPJFD-GOSISDBHSA-N 2 2 370.501 0.945 50 30 FCEALP COc1ccc(C[NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1C#N ZINC000083952971 524091283 /nfs/dbraw/zinc/09/12/83/524091283.db2.gz ITXKISGBVGCHHV-KRWDZBQOSA-N 2 2 358.442 0.590 50 30 FCEALP N#Cc1cccc(C[NH+]2CCN(C(=O)[C@@H]3CCC[N@@H+](CC(N)=O)C3)CC2)c1 ZINC000091587171 526703848 /nfs/dbraw/zinc/70/38/48/526703848.db2.gz JMIZPBZNJNEFQM-GOSISDBHSA-N 2 2 369.469 0.400 50 30 FCEALP N#Cc1cccc(C[NH+]2CCN(C(=O)[C@@H]3CCC[N@H+](CC(N)=O)C3)CC2)c1 ZINC000091587171 526703853 /nfs/dbraw/zinc/70/38/53/526703853.db2.gz JMIZPBZNJNEFQM-GOSISDBHSA-N 2 2 369.469 0.400 50 30 FCEALP N#Cc1nccnc1N1CC[NH+](C[C@]2(O)CCC[N@@H+]3CCCC[C@@H]32)CC1 ZINC000063833742 136132963 /nfs/dbraw/zinc/13/29/63/136132963.db2.gz HGXSJBUYMGYCAR-IEBWSBKVSA-N 2 2 356.474 0.850 50 30 FCEALP N#Cc1nccnc1N1CC[NH+](C[C@]2(O)CCC[N@H+]3CCCC[C@@H]32)CC1 ZINC000063833742 136132964 /nfs/dbraw/zinc/13/29/64/136132964.db2.gz HGXSJBUYMGYCAR-IEBWSBKVSA-N 2 2 356.474 0.850 50 30 FCEALP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2O)CC1 ZINC000019720491 210157051 /nfs/dbraw/zinc/15/70/51/210157051.db2.gz QLYKDCMBMFGIDB-NHCUHLMSSA-N 2 2 371.525 0.992 50 30 FCEALP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2O)CC1 ZINC000019720491 210157058 /nfs/dbraw/zinc/15/70/58/210157058.db2.gz QLYKDCMBMFGIDB-NHCUHLMSSA-N 2 2 371.525 0.992 50 30 FCEALP COc1ccc(C[NH2+][C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1C#N ZINC000083952969 524084543 /nfs/dbraw/zinc/08/45/43/524084543.db2.gz ITXKISGBVGCHHV-QGZVFWFLSA-N 2 2 358.442 0.590 50 30 FCEALP C[NH+]1CCN(c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2C#N)CC1 ZINC000170619170 488814234 /nfs/dbraw/zinc/81/42/34/488814234.db2.gz PVIGLDZNVDDLII-UHFFFAOYSA-N 2 2 363.487 0.246 50 30 FCEALP N#Cc1cccnc1N1CCN(c2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000244816995 132291460 /nfs/dbraw/zinc/29/14/60/132291460.db2.gz SSKXKHMTIMCCQU-OKILXGFUSA-N 2 2 350.430 0.857 50 30 FCEALP OCCC#Cc1ccc(C[N@@H+]2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)cc1 ZINC000011843529 534355054 /nfs/dbraw/zinc/35/50/54/534355054.db2.gz ZBAZHBLFJKSAAM-NHCUHLMSSA-N 2 2 358.482 0.812 50 30 FCEALP OCCC#Cc1ccc(C[N@H+]2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)cc1 ZINC000011843529 534355059 /nfs/dbraw/zinc/35/50/59/534355059.db2.gz ZBAZHBLFJKSAAM-NHCUHLMSSA-N 2 2 358.482 0.812 50 30 FCEALP COc1nccc(N2CC[N@@H+](C3CC[NH+](C)CC3)[C@H](CCO)C2)c1C#N ZINC000106946989 537146227 /nfs/dbraw/zinc/14/62/27/537146227.db2.gz SGEPALPBEFQXMJ-MRXNPFEDSA-N 2 2 359.474 0.929 50 30 FCEALP COc1nccc(N2CC[N@H+](C3CC[NH+](C)CC3)[C@H](CCO)C2)c1C#N ZINC000106946989 537146229 /nfs/dbraw/zinc/14/62/29/537146229.db2.gz SGEPALPBEFQXMJ-MRXNPFEDSA-N 2 2 359.474 0.929 50 30 FCEALP