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(C(=O)[O-])c1ccc([N+](=O)[O-])cc1 39471596 537834998 /nfs/dbraw/zinc/83/49/98/537834998.db2.gz LVABDEFBDPWHJL-UHFFFAOYSA-N -1 0 193.158 1.693 40 5 ADBBRM CC(C)n1ncc(C(=O)[O-])c1[N+](=O)[O-] 1548918852 1170651712 /nfs/dbraw/zinc/65/17/12/1170651712.db2.gz KRWLPVIYSUPIKL-UHFFFAOYSA-N -1 0 199.166 1.070 40 5 ADBBRM CC(=O)c1cc([N+](=O)[O-])c(C)cc1[O-] 88325204 573114419 /nfs/dbraw/zinc/11/44/19/573114419.db2.gz FCBMJSQEZYLSAM-UHFFFAOYSA-N -1 0 195.174 1.811 40 5 ADBBRM Cc1nc(Cl)cc([N+](=O)[O-])c1[O-] 514285352 573609103 /nfs/dbraw/zinc/60/91/03/573609103.db2.gz DRPYFVARMGFFOQ-UHFFFAOYSA-N -1 0 188.570 1.657 40 5 ADBBRM C[C@H](CC(C)(C)[N+](=O)[O-])C(=O)[O-] 1678746 342957559 /nfs/dbraw/zinc/95/75/59/342957559.db2.gz GUBYTKCYAJWUCF-RXMQYKEDSA-N -1 0 175.184 1.153 40 5 ADBBRM Cc1c(F)ccc([N+](=O)[O-])c1[O-] 97447189 343702056 /nfs/dbraw/zinc/70/20/56/343702056.db2.gz AONXOVCORWKIMA-UHFFFAOYSA-N -1 0 171.127 1.748 40 5 ADBBRM CC(=O)c1ccc([O-])cc1[N+](=O)[O-] 22007557 166325437 /nfs/dbraw/zinc/32/54/37/166325437.db2.gz HTNRCZLQNNBJAT-UHFFFAOYSA-N -1 0 181.147 1.503 40 5 in-vitro ADBBRM CC(C)(C)c1ncc([N+](=O)[O-])c(=O)[n-]1 26460989 166388399 /nfs/dbraw/zinc/38/83/99/166388399.db2.gz KBNPNZBKJDZGBK-UHFFFAOYSA-N -1 0 197.194 1.388 40 5 ADBBRM CC(C)n1cc([N+](=O)[O-])c(C(=O)[O-])n1 72339690 166650842 /nfs/dbraw/zinc/65/08/42/166650842.db2.gz JWTQEUMMXKDBON-UHFFFAOYSA-N -1 0 199.166 1.070 40 5 ADBBRM CNc1cc([O-])ccc1[N+](=O)[O-] 31429966 168064918 /nfs/dbraw/zinc/06/49/18/168064918.db2.gz RLGZWWJLIPEADI-UHFFFAOYSA-N -1 0 168.152 1.342 40 5 ADBBRM COCc1ccc([O-])c([N+](=O)[O-])c1 35618499 168194329 /nfs/dbraw/zinc/19/43/29/168194329.db2.gz ZCKJBZCQCZOWAC-UHFFFAOYSA-N -1 0 183.163 1.447 40 5 ADBBRM COc1ccc([N+](=O)[O-])c([O-])c1OC 35193458 168260511 /nfs/dbraw/zinc/26/05/11/168260511.db2.gz IAEIRTLIYHCYRE-UHFFFAOYSA-N -1 0 199.162 1.318 40 5 ADBBRM C[C@@H](CC(C)(C)[N+](=O)[O-])C(=O)[O-] 2045060 168335808 /nfs/dbraw/zinc/33/58/08/168335808.db2.gz GUBYTKCYAJWUCF-YFKPBYRVSA-N -1 0 175.184 1.153 40 5 ADBBRM Cc1c(C(=O)[O-])ccc([N+](=O)[O-])c1C 346050 168705676 /nfs/dbraw/zinc/70/56/76/168705676.db2.gz CHCGWNQHGOGCNA-UHFFFAOYSA-N -1 0 195.174 1.910 40 5 ADBBRM Cc1cc([O-])c(C=O)cc1[N+](=O)[O-] 63926351 168773449 /nfs/dbraw/zinc/77/34/49/168773449.db2.gz NESZCRFLZYRQMS-UHFFFAOYSA-N -1 0 181.147 1.421 40 5 ADBBRM Cc1cc([N+](=O)[O-])c(C(=O)[O-])cc1N 14982104 168783391 /nfs/dbraw/zinc/78/33/91/168783391.db2.gz XWONHRIVUKCQFF-UHFFFAOYSA-N -1 0 196.162 1.184 40 5 ADBBRM Cc1cc([N+](=O)[O-])cc(C)c1C(=O)[O-] 19801451 168785078 /nfs/dbraw/zinc/78/50/78/168785078.db2.gz HIKAFGPYNTXIGG-UHFFFAOYSA-N -1 0 195.174 1.910 40 5 ADBBRM Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1N 113839596 168845204 /nfs/dbraw/zinc/84/52/04/168845204.db2.gz IPEVYDVXDNHZOF-UHFFFAOYSA-N -1 0 196.162 1.184 40 5 ADBBRM Cc1oc(C(=O)[O-])cc1[N+](=O)[O-] 55312845 169008043 /nfs/dbraw/zinc/00/80/43/169008043.db2.gz LXJRLXXVMGGAGC-UHFFFAOYSA-N -1 0 171.108 1.194 40 5 in-vitro ADBBRM Cc1nc(C(=O)[O-])cc([N+](=O)[O-])c1C 1859107 168932423 /nfs/dbraw/zinc/93/24/23/168932423.db2.gz TWBAMLWBCMMKCF-UHFFFAOYSA-N -1 0 196.162 1.305 40 5 ADBBRM Nc1cc([N+](=O)[O-])c(F)cc1[O-] 258830394 169286736 /nfs/dbraw/zinc/28/67/36/169286736.db2.gz FXJPJHWARSJNGF-UHFFFAOYSA-N -1 0 172.115 1.022 40 5 ADBBRM Nc1cc([N+](=O)[O-])cc(F)c1[O-] 39128319 169288715 /nfs/dbraw/zinc/28/87/15/169288715.db2.gz IEUSTEIALPMDEF-UHFFFAOYSA-N -1 0 172.115 1.022 40 5 ADBBRM Nc1cc([N+](=O)[O-])ccc1[S-] 52841876 169289194 /nfs/dbraw/zinc/28/91/94/169289194.db2.gz SLFLKTXBLXAMKI-UHFFFAOYSA-N -1 0 170.193 1.466 40 5 ADBBRM O=C([O-])/C=C\c1cccc([N+](=O)[O-])c1 12370921 169335053 /nfs/dbraw/zinc/33/50/53/169335053.db2.gz WWXMVRYHLZMQIG-PLNGDYQASA-N -1 0 193.158 1.693 40 5 ADBBRM O=C([O-])/C=C\c1ccc([N+](=O)[O-])cc1 5429018 169335082 /nfs/dbraw/zinc/33/50/82/169335082.db2.gz XMMRNCHTDONGRJ-UTCJRWHESA-N -1 0 193.158 1.693 40 5 ADBBRM O=C([O-])/C=C\C1=CCC[C@@H]([N+](=O)[O-])C1 45331633 169335127 /nfs/dbraw/zinc/33/51/27/169335127.db2.gz PEYXGOWSKLZBEO-PULIVWKDSA-N -1 0 197.190 1.383 40 5 ADBBRM O=C([O-])/C=C\C1=CCC[C@H]([N+](=O)[O-])C1 45331628 169335278 /nfs/dbraw/zinc/33/52/78/169335278.db2.gz PEYXGOWSKLZBEO-LGYSABEFSA-N -1 0 197.190 1.383 40 5 ADBBRM O=C([O-])/C=C\c1ccccc1[N+](=O)[O-] 6059434 169335373 /nfs/dbraw/zinc/33/53/73/169335373.db2.gz BBQDLDVSEDAYAA-WAYWQWQTSA-N -1 0 193.158 1.693 40 5 ADBBRM O=C([O-])/C=C\c1ccc([N+](=O)[O-])o1 31702819 169335436 /nfs/dbraw/zinc/33/54/36/169335436.db2.gz LWOWNIPZHGWKNR-RQOWECAXSA-N -1 0 183.119 1.286 40 5 ADBBRM O=C([S-])c1cccc([N+](=O)[O-])c1 1712884 169362019 /nfs/dbraw/zinc/36/20/19/169362019.db2.gz JGAVFTBPHJHVBD-UHFFFAOYSA-N -1 0 183.188 1.665 40 5 ADBBRM O=C1CCc2ccc([O-])c([N+](=O)[O-])c21 36020477 169377701 /nfs/dbraw/zinc/37/77/01/169377701.db2.gz OMSIDHRDOFJRKC-UHFFFAOYSA-N -1 0 193.158 1.429 40 5 ADBBRM O=[N+]([O-])c1cccc2occ([O-])c12 71606731 169379086 /nfs/dbraw/zinc/37/90/86/169379086.db2.gz WEPQVVSBNQBVCO-UHFFFAOYSA-N -1 0 179.131 1.170 40 5 ADBBRM O=[N+]([O-])c1cccc2c([O-])coc12 22116508 169379538 /nfs/dbraw/zinc/37/95/38/169379538.db2.gz JXPZMKPGHINWQC-UHFFFAOYSA-N -1 0 179.131 1.170 40 5 ADBBRM O=Cc1cc(F)cc([N+](=O)[O-])c1[O-] 39320178 169403549 /nfs/dbraw/zinc/40/35/49/169403549.db2.gz HIGMVGYUXZIJBF-UHFFFAOYSA-N -1 0 185.110 1.252 40 5 ADBBRM O=[N+]([O-])c1cccc([S-])c1 1684593 169414315 /nfs/dbraw/zinc/41/43/15/169414315.db2.gz HBCSOCHVMJKLLO-UHFFFAOYSA-N -1 0 155.178 1.884 40 5 in-vitro ADBBRM O=C([O-])c1sccc1[N+](=O)[O-] 967481 170996184 /nfs/dbraw/zinc/99/61/84/170996184.db2.gz LTFGKKLLQUAPGE-UHFFFAOYSA-N -1 0 173.149 1.355 40 5 ADBBRM O=C([O-])c1ccccc1CC[N+](=O)[O-] 2572213 171008338 /nfs/dbraw/zinc/00/83/38/171008338.db2.gz YDKWDBCIPCCQBA-UHFFFAOYSA-N -1 0 195.174 1.204 40 5 in-vitro ADBBRM O=[N+]([O-])c1c[nH]c2nc[n-]c(=S)c12 18205609 171032710 /nfs/dbraw/zinc/03/27/10/171032710.db2.gz ZMAIWNXBVJHOHB-UHFFFAOYSA-N -1 0 196.191 1.529 40 5 ADBBRM Cc1cc([N+](=O)[O-])c(C)c(C=O)c1[O-] 36057462 171060237 /nfs/dbraw/zinc/06/02/37/171060237.db2.gz ORYYDLKPTWIWDF-UHFFFAOYSA-N -1 0 195.174 1.730 40 5 ADBBRM O=C([O-])Cc1cc(F)cc([N+](=O)[O-])c1 91302190 171134814 /nfs/dbraw/zinc/13/48/14/171134814.db2.gz SEBFIXAFMCSCBL-UHFFFAOYSA-N -1 0 199.137 1.361 40 5 ADBBRM O=c1[nH]cc2ccccc2c1[N+](=O)[O-] 98175201 171142542 /nfs/dbraw/zinc/14/25/42/171142542.db2.gz HOPLUHLCXCKSEI-UHFFFAOYSA-N -1 0 190.158 1.849 40 5 ADBBRM O=[N+]([O-])c1ccc2cccnc2c1[O-] 3631082 171220906 /nfs/dbraw/zinc/22/09/06/171220906.db2.gz RPJWQGVDVSVGPQ-UHFFFAOYSA-N -1 0 190.158 1.849 40 5 ADBBRM CCc1nc(C)cc([N+](=O)[O-])c1[O-] 251359 342932360 /nfs/dbraw/zinc/93/23/60/342932360.db2.gz AOPOHYLIRQCTTL-UHFFFAOYSA-N -1 0 182.179 1.566 40 5 ADBBRM Cc1ccc(C)c([N+](=O)[O-])c1C(=O)[O-] 1698207 342959912 /nfs/dbraw/zinc/95/99/12/342959912.db2.gz JWQSFHCPGOBLSM-UHFFFAOYSA-N -1 0 195.174 1.910 40 5 ADBBRM O=[N+]([O-])/C=C/c1ccc(O)cc1O 2559392 342976392 /nfs/dbraw/zinc/97/63/92/342976392.db2.gz ROLLGPMWNMQJCX-ONEGZZNKSA-N -1 0 181.147 1.345 40 5 ADBBRM Cc1cc([O-])c([N+](=O)[O-])c(O)c1 31749780 343094258 /nfs/dbraw/zinc/09/42/58/343094258.db2.gz VJUITVCKIWYTQX-UHFFFAOYSA-N -1 0 169.136 1.314 40 5 ADBBRM Cc1c([N+](=O)[O-])cc([O-])cc1[N+](=O)[O-] 32130297 343097673 /nfs/dbraw/zinc/09/76/73/343097673.db2.gz HTAMNOAYOHLVPQ-UHFFFAOYSA-N -1 0 198.134 1.517 40 5 ADBBRM CCc1ccc([N+](=O)[O-])c([O-])c1 34601476 343123171 /nfs/dbraw/zinc/12/31/71/343123171.db2.gz YJIUQVPMLSGDMP-UHFFFAOYSA-N -1 0 167.164 1.863 40 5 ADBBRM Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1C 38325206 343187446 /nfs/dbraw/zinc/18/74/46/343187446.db2.gz RDUGYWJPQZJVFA-UHFFFAOYSA-N -1 0 195.174 1.910 40 5 in-vitro ADBBRM Cc1nc(Cl)c([N+](=O)[O-])c(=O)[n-]1 38540829 343189527 /nfs/dbraw/zinc/18/95/27/343189527.db2.gz JQKZPYLOKMRABP-UHFFFAOYSA-N -1 0 189.558 1.052 40 5 ADBBRM Cc1ccc([N+](=O)[O-])c([O-])c1C 39133579 343203251 /nfs/dbraw/zinc/20/32/51/343203251.db2.gz KXWOAPZXQJGYPU-UHFFFAOYSA-N -1 0 167.164 1.917 40 5 ADBBRM O=[N+]([O-])c1c([O-])cnc2[nH]ccc12 44712775 343268419 /nfs/dbraw/zinc/26/84/19/343268419.db2.gz NGWVNUXLIKFJBM-UHFFFAOYSA-N -1 0 179.135 1.177 40 5 ADBBRM CCc1cc(C=O)c([O-])c([N+](=O)[O-])c1 63926349 343406990 /nfs/dbraw/zinc/40/69/90/343406990.db2.gz YQXWEYNZOOZURE-UHFFFAOYSA-N -1 0 195.174 1.675 40 5 ADBBRM Cc1cc(C=O)c([O-])c([N+](=O)[O-])c1C 63926342 343407053 /nfs/dbraw/zinc/40/70/53/343407053.db2.gz CQXGMGDQNLSOLF-UHFFFAOYSA-N -1 0 195.174 1.730 40 5 ADBBRM Cc1cc([S-])c(N)c([N+](=O)[O-])c1 73638452 343570837 /nfs/dbraw/zinc/57/08/37/343570837.db2.gz CJMWXEWOSRMTGL-UHFFFAOYSA-N -1 0 184.220 1.774 40 5 ADBBRM Cc1cc([N+](=O)[O-])cc([S-])c1N 73638435 343571049 /nfs/dbraw/zinc/57/10/49/343571049.db2.gz DFGFXRKVXKFKGQ-UHFFFAOYSA-N -1 0 184.220 1.774 40 5 ADBBRM Cc1cc([N+](=O)[O-])c(F)cc1[O-] 238552204 344812691 /nfs/dbraw/zinc/81/26/91/344812691.db2.gz UVOWBXFUIIUVGI-UHFFFAOYSA-N -1 0 171.127 1.748 40 5 ADBBRM Cc1cc(F)c(C(=O)[O-])c([N+](=O)[O-])c1 306920906 345699473 /nfs/dbraw/zinc/69/94/73/345699473.db2.gz OFBLANBCTDNHIE-UHFFFAOYSA-N -1 0 199.137 1.741 40 5 ADBBRM O=c1[n-][nH]c2cccc([N+](=O)[O-])c12 14983390 351375747 /nfs/dbraw/zinc/37/57/47/351375747.db2.gz JIYHKUVJNVDYQH-UHFFFAOYSA-N -1 0 179.135 1.177 40 5 ADBBRM O=c1[n-]oc2ccc([N+](=O)[O-])cc12 14980233 351375901 /nfs/dbraw/zinc/37/59/01/351375901.db2.gz NPKARQNMFDJQQO-UHFFFAOYSA-N -1 0 180.119 1.442 40 5 ADBBRM CC(C)C[C@@H](CC(=O)[O-])C[N+](=O)[O-] 39319989 351501216 /nfs/dbraw/zinc/50/12/16/351501216.db2.gz DTIRCYURNGJGSY-ZETCQYMHSA-N -1 0 189.211 1.400 40 5 ADBBRM CC(C)C[C@H](CC(=O)[O-])C[N+](=O)[O-] 39319990 351501328 /nfs/dbraw/zinc/50/13/28/351501328.db2.gz DTIRCYURNGJGSY-SSDOTTSWSA-N -1 0 189.211 1.400 40 5 ADBBRM O=c1c([N+](=O)[O-])c[n-]c2cccnc12 71256022 351609762 /nfs/dbraw/zinc/60/97/62/351609762.db2.gz BPZZDZZOBAZEPJ-UHFFFAOYSA-N -1 0 191.146 1.244 40 5 ADBBRM O=Cc1cc([N+](=O)[O-])cc(F)c1[O-] 96864728 351684474 /nfs/dbraw/zinc/68/44/74/351684474.db2.gz PPXUVXCYQWPGGE-UHFFFAOYSA-N -1 0 185.110 1.252 40 5 ADBBRM O=c1[nH][n-]c2c([N+](=O)[O-])ccc(F)c12 100232126 351692775 /nfs/dbraw/zinc/69/27/75/351692775.db2.gz OFIAUUASJYEPBK-UHFFFAOYSA-N -1 0 197.125 1.316 40 5 in-vitro ADBBRM O=Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-] 125100664 351730035 /nfs/dbraw/zinc/73/00/35/351730035.db2.gz SPTXSDMRZNPVKQ-UHFFFAOYSA-N -1 0 195.130 1.106 40 5 ADBBRM Cc1cc(C)c(C(=O)[O-])c([N+](=O)[O-])c1 199743143 351779756 /nfs/dbraw/zinc/77/97/56/351779756.db2.gz YFXGMLPRJVDXRP-UHFFFAOYSA-N -1 0 195.174 1.910 40 5 ADBBRM CC(=O)c1cc([N+](=O)[O-])cc(F)c1[O-] 148017088 518290816 /nfs/dbraw/zinc/29/08/16/518290816.db2.gz RIEIGGRBULLRFP-UHFFFAOYSA-N -1 0 199.137 1.642 40 5 ADBBRM Cc1c(F)cnc([N+](=O)[O-])c1[O-] 220310668 1224222871 /nfs/dbraw/zinc/22/28/71/1224222871.db2.gz OHRXZGARZUNFQJ-UHFFFAOYSA-N -1 0 172.115 1.143 40 5 ADBBRM