smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000826045222 607345502 /nfs/dbraw/zinc/34/55/02/607345502.db2.gz RYBQCPNRLKBODG-LLVKDONJSA-N 1 1 303.326 -0.360 20 50 DBGDMO C[N@H+]1CCO[C@@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000826045222 607345504 /nfs/dbraw/zinc/34/55/04/607345504.db2.gz RYBQCPNRLKBODG-LLVKDONJSA-N 1 1 303.326 -0.360 20 50 DBGDMO C[N@@H+]1CCO[C@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000826045224 607345573 /nfs/dbraw/zinc/34/55/73/607345573.db2.gz RYBQCPNRLKBODG-NSHDSACASA-N 1 1 303.326 -0.360 20 50 DBGDMO C[N@H+]1CCO[C@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000826045224 607345575 /nfs/dbraw/zinc/34/55/75/607345575.db2.gz RYBQCPNRLKBODG-NSHDSACASA-N 1 1 303.326 -0.360 20 50 DBGDMO CC(C)[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735857233 944706785 /nfs/dbraw/zinc/70/67/85/944706785.db2.gz PSOVGNPFOJDUAR-UHFFFAOYSA-N 1 1 317.353 -0.032 20 50 DBGDMO C[C@@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000821995074 945915767 /nfs/dbraw/zinc/91/57/67/945915767.db2.gz ZPJLIRSNAGLXQS-QMMMGPOBSA-N 1 1 303.326 -0.422 20 50 DBGDMO O=C(C[NH+]1CCCC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996824 946257826 /nfs/dbraw/zinc/25/78/26/946257826.db2.gz JRZJFPCPAXTBQK-UHFFFAOYSA-N 1 1 315.337 -0.277 20 50 DBGDMO C[N@H+]1CC[C@@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000736847667 944898448 /nfs/dbraw/zinc/89/84/48/944898448.db2.gz IVGNXYPBMOCBIG-LLVKDONJSA-N 1 1 315.337 -0.421 20 50 DBGDMO COc1ccc(C=NNC(=O)C[NH+](C)C)cc1-c1nn[nH]n1 ZINC000737082744 944954078 /nfs/dbraw/zinc/95/40/78/944954078.db2.gz YWDFFCZXRHJEMX-UHFFFAOYSA-N 1 1 303.326 -0.113 20 50 DBGDMO C[N@@H+]1CCC[C@@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736860397 944900936 /nfs/dbraw/zinc/90/09/36/944900936.db2.gz OYCSJYIEFPTFLV-LLVKDONJSA-N 1 1 315.337 -0.278 20 50 DBGDMO C[N@H+]1CCC[C@@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736860397 944900942 /nfs/dbraw/zinc/90/09/42/944900942.db2.gz OYCSJYIEFPTFLV-LLVKDONJSA-N 1 1 315.337 -0.278 20 50 DBGDMO C[C@@H](C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[NH+](C)C ZINC000821994718 945914291 /nfs/dbraw/zinc/91/42/91/945914291.db2.gz GKCCHIPYRNAQSS-QMMMGPOBSA-N 1 1 303.326 -0.422 20 50 DBGDMO C[NH+]1CCN(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826038381 607356233 /nfs/dbraw/zinc/35/62/33/607356233.db2.gz MDIHGCCQKZNEHL-UHFFFAOYSA-N 1 1 316.369 -0.443 20 50 DBGDMO CCC[N@@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736473022 944829787 /nfs/dbraw/zinc/82/97/87/944829787.db2.gz WRDIDSRQFSBAPM-UHFFFAOYSA-N 1 1 317.353 -0.031 20 50 DBGDMO C[NH+](C)CC(=O)NNC(=O)CCc1ccc(-c2nn[nH]n2)cc1 ZINC000736762869 944885727 /nfs/dbraw/zinc/88/57/27/944885727.db2.gz KWLWBHBRWUDJGX-UHFFFAOYSA-N 1 1 317.353 -0.492 20 50 DBGDMO O=C(C[NH+]1CCCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997896 946260261 /nfs/dbraw/zinc/26/02/61/946260261.db2.gz XDDZQISYDGBVHC-UHFFFAOYSA-N 1 1 315.337 -0.277 20 50 DBGDMO C[N@@H+]1CCC[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736860398 944900693 /nfs/dbraw/zinc/90/06/93/944900693.db2.gz OYCSJYIEFPTFLV-NSHDSACASA-N 1 1 315.337 -0.278 20 50 DBGDMO C[N@H+]1CCC[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736860398 944900698 /nfs/dbraw/zinc/90/06/98/944900698.db2.gz OYCSJYIEFPTFLV-NSHDSACASA-N 1 1 315.337 -0.278 20 50 DBGDMO C[NH+]1CCN(CC(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000826038667 607337170 /nfs/dbraw/zinc/33/71/70/607337170.db2.gz UBYJOSXBIDKAOZ-UHFFFAOYSA-N 1 1 316.369 -0.443 20 50 DBGDMO Cc1cc(-c2nn[nH]n2)ccc1C(=O)NNC(=O)C[NH+](C)C ZINC000826249685 607462310 /nfs/dbraw/zinc/46/23/10/607462310.db2.gz ONWYLBHYAYAMDJ-UHFFFAOYSA-N 1 1 303.326 -0.502 20 50 DBGDMO C[N@H+]1CC[C@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000736847670 944897300 /nfs/dbraw/zinc/89/73/00/944897300.db2.gz IVGNXYPBMOCBIG-NSHDSACASA-N 1 1 315.337 -0.421 20 50 DBGDMO C[N@H+]1CC[C@@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000736849278 944897239 /nfs/dbraw/zinc/89/72/39/944897239.db2.gz RBXJTWXLEZEKAR-LLVKDONJSA-N 1 1 315.337 -0.421 20 50 DBGDMO CCC[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736472088 944829251 /nfs/dbraw/zinc/82/92/51/944829251.db2.gz OBRPZEVQPHJOTJ-UHFFFAOYSA-N 1 1 317.353 -0.031 20 50 DBGDMO C[NH+](C)CC(=O)NNC(=O)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000736761442 944886467 /nfs/dbraw/zinc/88/64/67/944886467.db2.gz FUDBTPWWSBWQJU-UHFFFAOYSA-N 1 1 303.326 -0.882 20 50 DBGDMO C[N@@H+]1CCO[C@@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000826045136 607720371 /nfs/dbraw/zinc/72/03/71/607720371.db2.gz QQBWVTVZKWVULS-LLVKDONJSA-N 1 1 303.326 -0.360 20 50 DBGDMO C[N@H+]1CCO[C@@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000826045136 607720373 /nfs/dbraw/zinc/72/03/73/607720373.db2.gz QQBWVTVZKWVULS-LLVKDONJSA-N 1 1 303.326 -0.360 20 50 DBGDMO C[N@H+]1CC[C@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000736849282 944898606 /nfs/dbraw/zinc/89/86/06/944898606.db2.gz RBXJTWXLEZEKAR-NSHDSACASA-N 1 1 315.337 -0.421 20 50 DBGDMO C[N@@H+]1CCO[C@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000826045137 607720499 /nfs/dbraw/zinc/72/04/99/607720499.db2.gz QQBWVTVZKWVULS-NSHDSACASA-N 1 1 303.326 -0.360 20 50 DBGDMO C[N@H+]1CCO[C@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000826045137 607720501 /nfs/dbraw/zinc/72/05/01/607720501.db2.gz QQBWVTVZKWVULS-NSHDSACASA-N 1 1 303.326 -0.360 20 50 DBGDMO C[NH+](C)CC(=O)NNC(=O)Cc1cccc(-c2nn[nH]n2)c1 ZINC000821583109 945725267 /nfs/dbraw/zinc/72/52/67/945725267.db2.gz IVRGPOCKWVHYDM-UHFFFAOYSA-N 1 1 303.326 -0.882 20 50 DBGDMO