smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1c[n-]c2nnc(Br)c-2c1 ZINC000103522086 384778167 /nfs/dbraw/zinc/77/81/67/384778167.db2.gz GZNCANAWNGCTPR-VKHMYHEASA-N -1 3 243.020 0.763 40 5 BCBBHM O=[N+]([O-])c1cnc2[n-]nc(Br)c2c1 ZINC000103522086 384778170 /nfs/dbraw/zinc/77/81/70/384778170.db2.gz GZNCANAWNGCTPR-VKHMYHEASA-N -1 3 243.020 0.763 40 5 BCBBHM Cc1ccc([C@@H](N)C(=O)[O-])cc1[N+](=O)[O-] ZINC000199810379 384561578 /nfs/dbraw/zinc/56/15/78/384561578.db2.gz CADHYKIGVGHPAN-MRVPVSSYSA-N -1 3 210.189 0.988 40 5 BCBBHM O=C([O-])CNCc1cccc([N+](=O)[O-])c1 ZINC000036722855 388257798 /nfs/dbraw/zinc/25/77/98/388257798.db2.gz BBAOKRNCQSAKAA-UHFFFAOYSA-N -1 3 210.189 0.769 40 5 BCBBHM CC(=O)[N-]C1=N[C@](C)([N+](=O)[O-])CS1 ZINC000004727088 187585972 /nfs/dbraw/zinc/58/59/72/187585972.db2.gz IWIDYCJWZVHUCE-ZCFIWIBFSA-N -1 3 203.223 0.218 40 5 BCBBHM O=[N+]([O-])c1cc2nn[n-]c2cc1[N+](=O)[O-] ZINC000004530104 347402986 /nfs/dbraw/zinc/40/29/86/347402986.db2.gz JPRYBINHZZTLIF-UHFFFAOYSA-N -1 3 209.121 0.774 40 5 BCBBHM O=[N+]([O-])c1cc2n[n-]nc2cc1[N+](=O)[O-] ZINC000004530104 347402989 /nfs/dbraw/zinc/40/29/89/347402989.db2.gz JPRYBINHZZTLIF-UHFFFAOYSA-N -1 3 209.121 0.774 40 5 BCBBHM O=c1[n-]c2c(cccc2[N+](=O)[O-])c(=O)o1 ZINC000021982305 188355473 /nfs/dbraw/zinc/35/54/73/188355473.db2.gz XKFUPFXKLACMEG-UHFFFAOYSA-N -1 3 208.129 0.390 40 5 BCBBHM O=[N+]([O-])c1c[n-]c2nnc(Br)c-2c1 ZINC000103522085 384779848 /nfs/dbraw/zinc/77/98/48/384779848.db2.gz GZNCANAWNGCTPR-GSVOUGTGSA-N -1 3 243.020 0.763 40 5 BCBBHM O=[N+]([O-])c1cnc2[n-]nc(Br)c2c1 ZINC000103522085 384779852 /nfs/dbraw/zinc/77/98/52/384779852.db2.gz GZNCANAWNGCTPR-GSVOUGTGSA-N -1 3 243.020 0.763 40 5 BCBBHM O=C([O-])[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1 ZINC000034428407 187257054 /nfs/dbraw/zinc/25/70/54/187257054.db2.gz DUNHNFQEXKIPND-SECBINFHSA-N -1 3 222.200 0.694 40 5 BCBBHM O=c1[n-]c(=O)c2cc([N+](=O)[O-])ccc2o1 ZINC000001681732 357133200 /nfs/dbraw/zinc/13/32/00/357133200.db2.gz SBAMYDGWXQMALO-UHFFFAOYSA-N -1 3 208.129 0.390 40 5 BCBBHM Cn1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000000558080 385494830 /nfs/dbraw/zinc/49/48/30/385494830.db2.gz QPDZGBXNIRPXFS-UHFFFAOYSA-N -1 3 248.202 0.371 40 5 BCBBHM Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(=O)[n-]1 ZINC000017013792 181776415 /nfs/dbraw/zinc/77/64/15/181776415.db2.gz VDRSFDCFYUIRKG-UHFFFAOYSA-N -1 3 232.199 0.927 40 5 BCBBHM O=c1[n-][nH]c(=O)c2nc3ccccc3nc12 ZINC000008642295 384206464 /nfs/dbraw/zinc/20/64/64/384206464.db2.gz GZMHVJBERKLXHN-UHFFFAOYSA-N -1 3 214.184 0.160 40 5 BCBBHM O=C([O-])CNCc1ccc([N+](=O)[O-])cc1 ZINC000036883052 387997132 /nfs/dbraw/zinc/99/71/32/387997132.db2.gz WNQZQOVOWAVAHI-UHFFFAOYSA-N -1 3 210.189 0.769 40 5 BCBBHM Cc1ccc2nc3[nH]c(=O)[n-]c(=O)c3nc2c1 ZINC000000236595 342680897 /nfs/dbraw/zinc/68/08/97/342680897.db2.gz CGIVSENFCUVWGX-UHFFFAOYSA-N -1 3 228.211 0.880 40 5 BCBBHM O=c1[n-]c(=O)c2nc3cc(Cl)ccc3nc2[nH]1 ZINC000005606451 183009207 /nfs/dbraw/zinc/00/92/07/183009207.db2.gz KBOXHAALUDKSPW-UHFFFAOYSA-N -1 3 248.629 0.765 40 5 BCBBHM O=c1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n-]1 ZINC000104281425 384817448 /nfs/dbraw/zinc/81/74/48/384817448.db2.gz NUTXYTOWZLHEES-UHFFFAOYSA-O -1 3 209.141 0.091 40 5 BCBBHM NNc1ccc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000033924292 711659608 /nfs/dbraw/zinc/65/96/08/711659608.db2.gz RJGHMJJKXGIYMA-UHFFFAOYSA-N -1 3 221.180 0.061 40 5 BCBBHM NNc1ccc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000033924292 711659609 /nfs/dbraw/zinc/65/96/09/711659609.db2.gz RJGHMJJKXGIYMA-UHFFFAOYSA-N -1 3 221.180 0.061 40 5 BCBBHM CCOC(=O)c1cc(C)[n-]c(=O)c1[N+](=O)[O-] ZINC000008628001 170291343 /nfs/dbraw/zinc/29/13/43/170291343.db2.gz DICRVETZCMISTM-UHFFFAOYSA-N -1 3 226.188 0.768 40 5 BCBBHM Nc1ccc(NC(=O)c2nc[n-]n2)cc1[N+](=O)[O-] ZINC000005394768 346207092 /nfs/dbraw/zinc/20/70/92/346207092.db2.gz VLDJDDTVAGIPHM-UHFFFAOYSA-N -1 3 248.202 0.547 40 5 BCBBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C2CC2)nc1 ZINC000095079458 388758226 /nfs/dbraw/zinc/75/82/26/388758226.db2.gz RJIAXQZDXXJYLN-UHFFFAOYSA-N -1 3 243.244 0.431 40 5 BCBBHM CN1CCc2[n-]c(=O)c([N+](=O)[O-])cc2C1 ZINC000096510600 385250620 /nfs/dbraw/zinc/25/06/20/385250620.db2.gz XNXLNESVXBNHJF-UHFFFAOYSA-N -1 3 209.205 0.271 40 5 BCBBHM O=c1[n-]c(=O)c(-c2ccccc2[N+](=O)[O-])c[nH]1 ZINC000044138682 344399464 /nfs/dbraw/zinc/39/94/64/344399464.db2.gz IUFJGRHYTNEAEX-UHFFFAOYSA-N -1 3 233.183 0.638 40 5 BCBBHM CC(=O)[N-]C1=N[C@@](C)([N+](=O)[O-])CS1 ZINC000005431323 346222873 /nfs/dbraw/zinc/22/28/73/346222873.db2.gz IWIDYCJWZVHUCE-LURJTMIESA-N -1 3 203.223 0.218 40 5 BCBBHM O=C([O-])[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1 ZINC000034416164 346268076 /nfs/dbraw/zinc/26/80/76/346268076.db2.gz DUNHNFQEXKIPND-VIFPVBQESA-N -1 3 222.200 0.694 40 5 BCBBHM Cc1ccc([C@H](N)C(=O)[O-])cc1[N+](=O)[O-] ZINC000072196157 384454403 /nfs/dbraw/zinc/45/44/03/384454403.db2.gz CADHYKIGVGHPAN-QMMMGPOBSA-N -1 3 210.189 0.988 40 5 BCBBHM C[C@](N)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000039169455 388408413 /nfs/dbraw/zinc/40/84/13/388408413.db2.gz UIJNYEJEBZVADD-SECBINFHSA-N -1 3 210.189 0.853 40 5 BCBBHM