smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cccc(Nc2cc(C)[nH+]c3c4ccccc4ccc23)c1 ZINC000000703415 210262281 /nfs/dbraw/zinc/26/22/81/210262281.db2.gz AIDNGAUFBMSGCM-UHFFFAOYSA-N 1 1 356.425 5.617 50 5 FKBAMO CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000000753417 570454984 /nfs/dbraw/zinc/45/49/84/570454984.db2.gz HATUQCPEOIVRCN-NRFANRHFSA-N 1 1 374.528 5.073 50 5 FKBAMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000000753418 570454856 /nfs/dbraw/zinc/45/48/56/570454856.db2.gz HATUQCPEOIVRCN-OAQYLSRUSA-N 1 1 374.528 5.073 50 5 FKBAMO CCOC(=O)c1ccc(Nc2cc(C)[nH+]c3c4ccccc4ccc23)cc1 ZINC000000944991 210294658 /nfs/dbraw/zinc/29/46/58/210294658.db2.gz SMTPURMWYYSBDJ-UHFFFAOYSA-N 1 1 356.425 5.617 50 5 FKBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+](CCc1ccccc1)Cc1ccccc1 ZINC000001226089 571172501 /nfs/dbraw/zinc/17/25/01/571172501.db2.gz PMACTGAWUXNEAP-OQLLNIDSSA-N 1 1 372.468 5.353 50 5 FKBAMO OCC[N@@H+](Cc1ccccc1)Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000001229246 570495240 /nfs/dbraw/zinc/49/52/40/570495240.db2.gz ZWXHJEZRZRLORM-UHFFFAOYSA-N 1 1 365.476 5.579 50 5 FKBAMO O=[N+]([O-])c1cc(C[NH+]2CCCCC2)ccc1Sc1ccc(Cl)cc1 ZINC000001406210 204004064 /nfs/dbraw/zinc/00/40/64/204004064.db2.gz APHVZEAMKPZBSQ-UHFFFAOYSA-N 1 1 362.882 5.385 50 5 FKBAMO c1ccc2cc3c(Nc4ccc(N5CCCCC5)cc4)cc[nH+]c3cc2c1 ZINC000001547859 132382129 /nfs/dbraw/zinc/38/21/29/132382129.db2.gz VMJRSVFNMYUSKY-UHFFFAOYSA-N 1 1 353.469 6.122 50 5 FKBAMO c1ccc2cc3c(Nc4ccc(N5CCCCCC5)cc4)cc[nH+]c3cc2c1 ZINC000002605597 206154493 /nfs/dbraw/zinc/15/44/93/206154493.db2.gz PXCYPLLNSFPPBS-UHFFFAOYSA-N 1 1 367.496 6.512 50 5 FKBAMO c1ccc2c(c1)cc1ccccc1c2C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000004536423 207026163 /nfs/dbraw/zinc/02/61/63/207026163.db2.gz KFGPXVCFTXQMLV-RUZDIDTESA-N 1 1 352.481 6.115 50 5 FKBAMO c1ccc2c(c1)cc1ccccc1c2C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000004536426 570595472 /nfs/dbraw/zinc/59/54/72/570595472.db2.gz KFGPXVCFTXQMLV-VWLOTQADSA-N 1 1 352.481 6.115 50 5 FKBAMO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1 ZINC000004988076 570616706 /nfs/dbraw/zinc/61/67/06/570616706.db2.gz NQWJAIPRAHGRDL-OAQYLSRUSA-N 1 1 371.480 5.359 50 5 FKBAMO CCOC(=O)[C@H]1CCC[N@@H+](Cc2ccc3ccc4cccc5ccc2c3c45)C1 ZINC000004988080 204183424 /nfs/dbraw/zinc/18/34/24/204183424.db2.gz NQWJAIPRAHGRDL-NRFANRHFSA-N 1 1 371.480 5.359 50 5 FKBAMO CCOC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000004988687 570616613 /nfs/dbraw/zinc/61/66/13/570616613.db2.gz WHDXTPVDUVYIAH-QFIPXVFZSA-N 1 1 371.480 5.502 50 5 FKBAMO CCOC(=O)[C@H]1CCCC[N@H+]1Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000004988689 570616689 /nfs/dbraw/zinc/61/66/89/570616689.db2.gz WHDXTPVDUVYIAH-JOCHJYFZSA-N 1 1 371.480 5.502 50 5 FKBAMO Cc1cc(Nc2cccc(C(F)(F)F)c2)c2ccc3ccccc3c2[nH+]1 ZINC000006235773 207134392 /nfs/dbraw/zinc/13/43/92/207134392.db2.gz UQQALKVAJPGLRV-UHFFFAOYSA-N 1 1 352.359 6.459 50 5 FKBAMO C[N@@H+](Cc1ccccc1Cl)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000006786569 204270439 /nfs/dbraw/zinc/27/04/39/204270439.db2.gz STUBSVKTUIOODQ-UHFFFAOYSA-N 1 1 363.844 5.232 50 5 FKBAMO C[N@H+](Cc1ccccc1Cl)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000006786569 204270437 /nfs/dbraw/zinc/27/04/37/204270437.db2.gz STUBSVKTUIOODQ-UHFFFAOYSA-N 1 1 363.844 5.232 50 5 FKBAMO Cc1[nH]c2ccccc2c1[C@@H](Nc1cccc(C)[nH+]1)c1cccc([N+](=O)[O-])c1 ZINC000013060082 220056565 /nfs/dbraw/zinc/05/65/65/220056565.db2.gz VUBRMXZSLXJVJX-QFIPXVFZSA-N 1 1 372.428 5.289 50 5 FKBAMO Cc1[nH]c2ccccc2c1[C@H](Nc1cccc(C)[nH+]1)c1cccc([N+](=O)[O-])c1 ZINC000013060085 211022192 /nfs/dbraw/zinc/02/21/92/211022192.db2.gz VUBRMXZSLXJVJX-JOCHJYFZSA-N 1 1 372.428 5.289 50 5 FKBAMO C[C@@H]1[C@@H]2CCC[N@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771296 570902811 /nfs/dbraw/zinc/90/28/11/570902811.db2.gz QMVKJKBSFFRFFU-ZHRRBRCNSA-N 1 1 364.920 5.315 50 5 FKBAMO C[C@H]1[C@@H]2CCC[N@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771297 263375958 /nfs/dbraw/zinc/37/59/58/263375958.db2.gz QMVKJKBSFFRFFU-AOMKIAJQSA-N 1 1 364.920 5.315 50 5 FKBAMO C[C@@H]1[C@H]2CCC[N@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771298 263376162 /nfs/dbraw/zinc/37/61/62/263376162.db2.gz QMVKJKBSFFRFFU-OPAMFIHVSA-N 1 1 364.920 5.315 50 5 FKBAMO C[C@H]1[C@H]2CCC[N@H+]2CCN1Cc1c2ccccc2c(Cl)c2ccccc21 ZINC000019771299 263376949 /nfs/dbraw/zinc/37/69/49/263376949.db2.gz QMVKJKBSFFRFFU-KSFYIVLOSA-N 1 1 364.920 5.315 50 5 FKBAMO O=[N+]([O-])c1ccc([C@@H]2[NH2+][C@@H](c3ccccc3)Cc3c4ccccc4[nH]c32)cc1 ZINC000020111645 209613641 /nfs/dbraw/zinc/61/36/41/209613641.db2.gz VKOFOVYBHNSALY-YADHBBJMSA-N 1 1 369.424 5.053 50 5 FKBAMO O=[N+]([O-])c1ccc([C@H]2[NH2+][C@@H](c3ccccc3)Cc3c4ccccc4[nH]c32)cc1 ZINC000020111647 571327981 /nfs/dbraw/zinc/32/79/81/571327981.db2.gz VKOFOVYBHNSALY-FGZHOGPDSA-N 1 1 369.424 5.053 50 5 FKBAMO O=[N+]([O-])c1ccc([C@@H]2[NH2+][C@H](c3ccccc3)Cc3c4ccccc4[nH]c32)cc1 ZINC000020111649 571328014 /nfs/dbraw/zinc/32/80/14/571328014.db2.gz VKOFOVYBHNSALY-VXKWHMMOSA-N 1 1 369.424 5.053 50 5 FKBAMO O=[N+]([O-])c1ccc([C@H]2[NH2+][C@H](c3ccccc3)Cc3c4ccccc4[nH]c32)cc1 ZINC000020111651 206327736 /nfs/dbraw/zinc/32/77/36/206327736.db2.gz VKOFOVYBHNSALY-FCHUYYIVSA-N 1 1 369.424 5.053 50 5 FKBAMO O=c1cc(C[N@@H+]2CC=C(c3ccccc3)CC2)c2c(ccc3ccccc32)o1 ZINC000058160520 205251716 /nfs/dbraw/zinc/25/17/16/205251716.db2.gz YNWHSVCAXPJBFT-UHFFFAOYSA-N 1 1 367.448 5.236 50 5 aggregator FKBAMO C[N@@H+](Cc1cccc(Cl)c1)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000058167075 571126627 /nfs/dbraw/zinc/12/66/27/571126627.db2.gz TVZKXSHRBIMPHP-UHFFFAOYSA-N 1 1 363.844 5.232 50 5 FKBAMO