smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](c1ccc(F)cc1)[N+](=O)[O-] 258639837 573369503 /nfs/dbraw/zinc/36/95/03/573369503.db2.gz YRHWTYZVGMRHCE-LURJTMIESA-N 0 2 169.155 2.163 10 5 AEBELN CSc1cccc(O)c1[N+](=O)[O-] 238425524 573523930 /nfs/dbraw/zinc/52/39/30/573523930.db2.gz QXQZZYLTMWQQSZ-UHFFFAOYSA-N 0 2 185.204 2.022 10 5 AEBELN COc1ccc(SC[N+](=O)[O-])cc1 308416483 573667980 /nfs/dbraw/zinc/66/79/80/573667980.db2.gz NJIMQOUWVNNHOY-UHFFFAOYSA-N 0 2 199.231 2.022 10 5 AEBELN CC(C)Oc1cccc(O)c1[N+](=O)[O-] 125362139 1169171009 /nfs/dbraw/zinc/17/10/09/1169171009.db2.gz DFLQLVLBDMRSIG-UHFFFAOYSA-N 0 2 197.190 2.088 10 5 AEBELN C/C=C/c1cccc(O)c1[N+](=O)[O-] 140473724 571735420 /nfs/dbraw/zinc/73/54/20/571735420.db2.gz PXLUPFYVGKNGAN-DUXPYHPUSA-N 0 2 179.175 2.334 10 5 AEBELN CSCc1ccc(O)c([N+](=O)[O-])c1 687751465 571950605 /nfs/dbraw/zinc/95/06/05/571950605.db2.gz KSEKKKOBKNSUPE-UHFFFAOYSA-N 0 2 199.231 2.163 10 5 AEBELN O=[N+]([O-])CSc1ccccc1 36466458 572212681 /nfs/dbraw/zinc/21/26/81/572212681.db2.gz GJGUOMBYPKDBSS-UHFFFAOYSA-N 0 2 169.205 2.013 10 5 AEBELN CCSc1cccc(O)c1[N+](=O)[O-] 165594517 572512852 /nfs/dbraw/zinc/51/28/52/572512852.db2.gz VVJMCANEUTWFIN-UHFFFAOYSA-N 0 2 199.231 2.412 10 5 AEBELN O=[N+]([O-])CSCc1ccccc1 308088030 572664253 /nfs/dbraw/zinc/66/42/53/572664253.db2.gz QNFAQIDADWMSFS-UHFFFAOYSA-N 0 2 183.232 2.154 10 5 AEBELN CCSc1ccc([N+](=O)[O-])c(O)c1 165803471 572995553 /nfs/dbraw/zinc/99/55/53/572995553.db2.gz YTJXJTIKWPUOFG-UHFFFAOYSA-N 0 2 199.231 2.412 10 5 AEBELN Cc1ccccc1CSC[N+](=O)[O-] 308362170 573351123 /nfs/dbraw/zinc/35/11/23/573351123.db2.gz FAQARLNJSBVRSR-UHFFFAOYSA-N 0 2 197.259 2.462 10 5 AEBELN C[C@H](c1ccc(F)cc1)[N+](=O)[O-] 258639840 573367614 /nfs/dbraw/zinc/36/76/14/573367614.db2.gz YRHWTYZVGMRHCE-ZCFIWIBFSA-N 0 2 169.155 2.163 10 5 AEBELN COc1ccccc1[C@H](C)[N+](=O)[O-] 257827903 573527754 /nfs/dbraw/zinc/52/77/54/573527754.db2.gz HZUVEVBUOWSKQF-ZETCQYMHSA-N 0 2 181.191 2.033 10 5 AEBELN COc1ccccc1C(C)[N+](=O)[O-] 257827903 573527761 /nfs/dbraw/zinc/52/77/61/573527761.db2.gz HZUVEVBUOWSKQF-ZETCQYMHSA-N 0 2 181.191 2.033 10 5 AEBELN COc1ccccc1[C@@H](C)[N+](=O)[O-] 257827901 573529829 /nfs/dbraw/zinc/52/98/29/573529829.db2.gz HZUVEVBUOWSKQF-SSDOTTSWSA-N 0 2 181.191 2.033 10 5 AEBELN COc1ccccc1C(C)[N+](=O)[O-] 257827901 573529832 /nfs/dbraw/zinc/52/98/32/573529832.db2.gz HZUVEVBUOWSKQF-SSDOTTSWSA-N 0 2 181.191 2.033 10 5 AEBELN O=[N+]([O-])c1nc2cc(Cl)ccc2[nH]1 95850852 171139845 /nfs/dbraw/zinc/13/98/45/171139845.db2.gz QJTAHJHXUORZQK-UHFFFAOYSA-N 0 2 197.581 2.125 10 5 AEBELN O=[N+]([O-])c1nc2ccc(Cl)cc2[nH]1 95850852 171139847 /nfs/dbraw/zinc/13/98/47/171139847.db2.gz QJTAHJHXUORZQK-UHFFFAOYSA-N 0 2 197.581 2.125 10 5 AEBELN Cc1cc(O)c([N+](=O)[O-])c(Cl)c1 307653417 346167378 /nfs/dbraw/zinc/16/73/78/346167378.db2.gz PPWZPIVLYDTNKA-UHFFFAOYSA-N 0 2 187.582 2.262 10 5 AEBELN O=[N+]([O-])c1ccc(O)c(C(F)F)c1 96868474 343701321 /nfs/dbraw/zinc/70/13/21/343701321.db2.gz WNABDNNITLEXCO-UHFFFAOYSA-N 0 2 189.117 2.238 10 5 AEBELN Cc1ccc(SC[N+](=O)[O-])cc1 137289646 343984507 /nfs/dbraw/zinc/98/45/07/343984507.db2.gz AXNUHBABCKCLGA-UHFFFAOYSA-N 0 2 183.232 2.321 10 5 AEBELN O=[N+]([O-])c1ccc(C(F)F)cc1O 238673721 344818232 /nfs/dbraw/zinc/81/82/32/344818232.db2.gz ZRUREDSTFPCSOX-UHFFFAOYSA-N 0 2 189.117 2.238 10 5 AEBELN O=[N+]([O-])c1cc(C(F)F)ccc1O 238713822 344821081 /nfs/dbraw/zinc/82/10/81/344821081.db2.gz OIKPMNDLYOYJNZ-UHFFFAOYSA-N 0 2 189.117 2.238 10 5 AEBELN O=[N+]([O-])c1cccc(C(F)F)c1O 238714491 344821154 /nfs/dbraw/zinc/82/11/54/344821154.db2.gz JTBNSZVBONGPNY-UHFFFAOYSA-N 0 2 189.117 2.238 10 5 AEBELN O=[N+]([O-])CSc1ccc(F)cc1 306457547 345317205 /nfs/dbraw/zinc/31/72/05/345317205.db2.gz BCPOWPFSWVWHJN-UHFFFAOYSA-N 0 2 187.195 2.152 10 5 AEBELN Cc1cc([N+](=O)[O-])cc(O)c1Cl 306598043 345474791 /nfs/dbraw/zinc/47/47/91/345474791.db2.gz FVZDJFRCDYXDRP-UHFFFAOYSA-N 0 2 187.582 2.262 10 5 AEBELN O=[N+]([O-])c1c(O)ccc(F)c1Cl 306603620 345479160 /nfs/dbraw/zinc/47/91/60/345479160.db2.gz MSHXFUXELHYITN-UHFFFAOYSA-N 0 2 191.545 2.093 10 5 AEBELN O=[N+]([O-])c1c(F)ccc(O)c1Cl 306874971 345673267 /nfs/dbraw/zinc/67/32/67/345673267.db2.gz FLIFTHIDBRYUNE-UHFFFAOYSA-N 0 2 191.545 2.093 10 5 AEBELN O=[N+]([O-])c1c(Cl)ccc(O)c1F 306916177 345697027 /nfs/dbraw/zinc/69/70/27/345697027.db2.gz WNMXIYHDFWYANI-UHFFFAOYSA-N 0 2 191.545 2.093 10 5 AEBELN O=[N+]([O-])c1cc(Cl)cc(O)c1F 307049249 345778201 /nfs/dbraw/zinc/77/82/01/345778201.db2.gz KFQIQNXFJIECDU-UHFFFAOYSA-N 0 2 191.545 2.093 10 5 AEBELN Cc1cc(O)cc(Cl)c1[N+](=O)[O-] 307132460 345828442 /nfs/dbraw/zinc/82/84/42/345828442.db2.gz VOQNHFFDHLZUTO-UHFFFAOYSA-N 0 2 187.582 2.262 10 5 AEBELN Cc1cc(Cl)cc(O)c1[N+](=O)[O-] 307178308 345868525 /nfs/dbraw/zinc/86/85/25/345868525.db2.gz KBNMAFKRGJPQBC-UHFFFAOYSA-N 0 2 187.582 2.262 10 5 AEBELN O=[N+]([O-])c1cc(O)cc(F)c1Cl 307545951 346103832 /nfs/dbraw/zinc/10/38/32/346103832.db2.gz LEHXXOKBDFLVFQ-UHFFFAOYSA-N 0 2 191.545 2.093 10 5 AEBELN Cc1ccccc1SC[N+](=O)[O-] 307566746 346116957 /nfs/dbraw/zinc/11/69/57/346116957.db2.gz OQMPADZDRNXOPN-UHFFFAOYSA-N 0 2 183.232 2.321 10 5 AEBELN CCOc1cc(C)c([N+](=O)[O-])c(O)c1 575699386 352889892 /nfs/dbraw/zinc/88/98/92/352889892.db2.gz VKWWNGQNPHTDKQ-UHFFFAOYSA-N 0 2 197.190 2.008 10 5 AEBELN Cc1ccc(Cl)c([N+](=O)[O-])c1O 306621514 371763126 /nfs/dbraw/zinc/76/31/26/371763126.db2.gz VUZJCUKDEPMROE-UHFFFAOYSA-N 0 2 187.582 2.262 10 5 AEBELN