smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[N@@H+]1C[C@@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334308 1067961829 /nfs/dbraw/zinc/96/18/29/1067961829.db2.gz QJRVIJYPTGHNMR-CABCVRRESA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334308 1067961826 /nfs/dbraw/zinc/96/18/26/1067961826.db2.gz QJRVIJYPTGHNMR-CABCVRRESA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334314 1067961863 /nfs/dbraw/zinc/96/18/63/1067961863.db2.gz QJRVIJYPTGHNMR-GJZGRUSLSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334314 1067961859 /nfs/dbraw/zinc/96/18/59/1067961859.db2.gz QJRVIJYPTGHNMR-GJZGRUSLSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334316 1067898067 /nfs/dbraw/zinc/89/80/67/1067898067.db2.gz QJRVIJYPTGHNMR-HUUCEWRRSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334316 1067898056 /nfs/dbraw/zinc/89/80/56/1067898056.db2.gz QJRVIJYPTGHNMR-HUUCEWRRSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334318 1067897761 /nfs/dbraw/zinc/89/77/61/1067897761.db2.gz QJRVIJYPTGHNMR-LSDHHAIUSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000462334318 1067897744 /nfs/dbraw/zinc/89/77/44/1067897744.db2.gz QJRVIJYPTGHNMR-LSDHHAIUSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338179 1067897816 /nfs/dbraw/zinc/89/78/16/1067897816.db2.gz YYCBSKBQLROSEB-CABCVRRESA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338179 1067897809 /nfs/dbraw/zinc/89/78/09/1067897809.db2.gz YYCBSKBQLROSEB-CABCVRRESA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338181 1067898347 /nfs/dbraw/zinc/89/83/47/1067898347.db2.gz YYCBSKBQLROSEB-GJZGRUSLSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338181 1067898331 /nfs/dbraw/zinc/89/83/31/1067898331.db2.gz YYCBSKBQLROSEB-GJZGRUSLSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338183 1067897712 /nfs/dbraw/zinc/89/77/12/1067897712.db2.gz YYCBSKBQLROSEB-HUUCEWRRSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@H](O)C[C@@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338183 1067897704 /nfs/dbraw/zinc/89/77/04/1067897704.db2.gz YYCBSKBQLROSEB-HUUCEWRRSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338184 1067897937 /nfs/dbraw/zinc/89/79/37/1067897937.db2.gz YYCBSKBQLROSEB-LSDHHAIUSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@H](O)C[C@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000462338184 1067897923 /nfs/dbraw/zinc/89/79/23/1067897923.db2.gz YYCBSKBQLROSEB-LSDHHAIUSA-N 1 1 428.467 -1.145 20 5 IABDMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000551055537 1067807014 /nfs/dbraw/zinc/80/70/14/1067807014.db2.gz OXTMUEXHJRUOKD-UHFFFAOYSA-N 1 1 433.469 -1.081 20 5 IABDMO CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000551187205 1067808409 /nfs/dbraw/zinc/80/84/09/1067808409.db2.gz FBFDNARBEADTDE-UHFFFAOYSA-N 1 1 433.469 -1.035 20 5 IABDMO O=C(C[N@@H+]1C[C@H](O)C[C@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000610614620 1067634508 /nfs/dbraw/zinc/63/45/08/1067634508.db2.gz GMTQAOOFYLQRNL-GASCZTMLSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@H](O)C[C@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000610614620 1067634503 /nfs/dbraw/zinc/63/45/03/1067634503.db2.gz GMTQAOOFYLQRNL-GASCZTMLSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@@H+]1C[C@H](O)C[C@H](O)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000610614666 1067634370 /nfs/dbraw/zinc/63/43/70/1067634370.db2.gz KPSHLGZLUSKFOO-GASCZTMLSA-N 1 1 428.467 -1.145 20 5 IABDMO O=C(C[N@H+]1C[C@H](O)C[C@H](O)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000610614666 1067634367 /nfs/dbraw/zinc/63/43/67/1067634367.db2.gz KPSHLGZLUSKFOO-GASCZTMLSA-N 1 1 428.467 -1.145 20 5 IABDMO CCOC(=O)c1cc([N+](=O)[O-])cnc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001160088020 1068366902 /nfs/dbraw/zinc/36/69/02/1068366902.db2.gz NBUSQEPQJCIDQG-BPGGGUHBSA-N 1 1 436.381 -1.121 20 5 IABDMO CCOC(=O)c1ccnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001160092373 1068366925 /nfs/dbraw/zinc/36/69/25/1068366925.db2.gz FJXNIIKYLDAMFE-ZTYOMDHBSA-N 1 1 436.381 -1.121 20 5 IABDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)n1 ZINC001160094703 1068367888 /nfs/dbraw/zinc/36/78/88/1068367888.db2.gz URGYDRSSDLOKHV-ZJIMWXPPSA-N 1 1 436.385 -1.636 20 5 IABDMO NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cncn1-c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1 ZINC001162857380 1068393520 /nfs/dbraw/zinc/39/35/20/1068393520.db2.gz PBMKJLCUALEDGF-STQMWFEESA-N 1 1 429.441 -1.397 20 5 IABDMO CCOC(=O)c1cnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c([N+](=O)[O-])c1 ZINC001171261942 1068055807 /nfs/dbraw/zinc/05/58/07/1068055807.db2.gz VZBKMEZGFFULBT-BPGGGUHBSA-N 1 1 436.381 -1.121 20 5 IABDMO COc1nc(SC)nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001171262038 1068055679 /nfs/dbraw/zinc/05/56/79/1068055679.db2.gz FZXDRNMNWWKHET-CLOKMRPHSA-N 1 1 441.426 -1.172 20 5 IABDMO CS(=O)(=O)c1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c([N+](=O)[O-])c1 ZINC001171267263 1068057251 /nfs/dbraw/zinc/05/72/51/1068057251.db2.gz VUKJYIRFFYPDAM-NMFUWQPSSA-N 1 1 441.422 -1.289 20 5 IABDMO