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-])c1cccnc1Nc1cccc([O-])c1 ZINC000071405335 384873971 /nfs/dbraw/zinc/87/39/71/384873971.db2.gz BSFLBUQNINRPOU-UHFFFAOYSA-N -1 3 231.211 2.439 50 5 BEBAHM O=[N+]([O-])c1cccc([O-])c1-n1cccc1 ZINC000095919690 388789539 /nfs/dbraw/zinc/78/95/39/388789539.db2.gz YNONTWRGAREEJY-UHFFFAOYSA-N -1 3 204.185 2.091 50 5 BEBAHM Cc1ccc([N-]C(=O)c2ccc([N+](=O)[O-])o2)nc1 ZINC000000226556 344645976 /nfs/dbraw/zinc/64/59/76/344645976.db2.gz HJBBAOQLJXFKRX-UHFFFAOYSA-N -1 3 247.210 2.144 50 5 BEBAHM CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1[O-] ZINC000206832004 348690382 /nfs/dbraw/zinc/69/03/82/348690382.db2.gz MNCYASOVEQTTRC-UHFFFAOYSA-N -1 3 239.227 2.256 50 5 BEBAHM Cc1cc([N-]C(=O)c2ccccc2[N+](=O)[O-])no1 ZINC000000442279 178150930 /nfs/dbraw/zinc/15/09/30/178150930.db2.gz YYDXMKKGEURJGK-UHFFFAOYSA-N -1 3 247.210 2.144 50 5 BEBAHM O=[N+]([O-])c1ccc(-n2cccc2)c([O-])c1 ZINC000004615055 343611388 /nfs/dbraw/zinc/61/13/88/343611388.db2.gz DZDJALIVRCUNIY-UHFFFAOYSA-N -1 3 204.185 2.091 50 5 BEBAHM CCCCCNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000585141622 344173307 /nfs/dbraw/zinc/17/33/07/344173307.db2.gz DNNQNLJVPPLNBP-UHFFFAOYSA-N -1 3 225.248 2.298 50 5 BEBAHM S=c1nnc2c(ccc3ccccc32)[n-]1 ZINC000005731737 191123131 /nfs/dbraw/zinc/12/31/31/191123131.db2.gz NUJYNMBONSUPCV-UHFFFAOYSA-N -1 3 213.265 2.467 50 5 BEBAHM CCOC(=O)c1cc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000002541444 170294028 /nfs/dbraw/zinc/29/40/28/170294028.db2.gz SOMZLSPJSSDTAP-UHFFFAOYSA-N -1 3 234.211 2.253 50 5 BEBAHM COc1cc2cccc([N+](=O)[O-])c2cc1[O-] ZINC000005526702 346622867 /nfs/dbraw/zinc/62/28/67/346622867.db2.gz MLJSVUFNCVMNAB-UHFFFAOYSA-N -1 3 219.196 2.462 50 5 BEBAHM O=[N+]([O-])c1cccc(-c2ccc(=S)[n-]n2)c1 ZINC000041631077 374168327 /nfs/dbraw/zinc/16/83/27/374168327.db2.gz ORIBLMLTYCKGLC-UHFFFAOYSA-N -1 3 233.252 2.341 50 5 BEBAHM O=[N+]([O-])c1c(C(F)F)n[n-]c1C(F)F ZINC000063121433 385211392 /nfs/dbraw/zinc/21/13/92/385211392.db2.gz OVBVROPTVDHBPQ-UHFFFAOYSA-N -1 3 213.090 2.193 50 5 BEBAHM O=[N+]([O-])c1ccc2nc(C(F)(F)F)[n-]c2c1 ZINC000003832614 388387872 /nfs/dbraw/zinc/38/78/72/388387872.db2.gz FEJRBJIEEALTTL-UHFFFAOYSA-N -1 3 231.133 2.490 50 5 BEBAHM O=[N+]([O-])c1ccc2[n-]c(C(F)(F)F)nc2c1 ZINC000003832614 388387873 /nfs/dbraw/zinc/38/78/73/388387873.db2.gz FEJRBJIEEALTTL-UHFFFAOYSA-N -1 3 231.133 2.490 50 5 BEBAHM Cc1cccnc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000000377479 179393898 /nfs/dbraw/zinc/39/38/98/179393898.db2.gz MMZGCCYXQAGFBN-UHFFFAOYSA-N -1 3 247.210 2.144 50 5 BEBAHM O=[N+]([O-])c1cccc2n[n-]c(Br)c21 ZINC000014983387 350227903 /nfs/dbraw/zinc/22/79/03/350227903.db2.gz BKYFEBHLYKLAJH-UHFFFAOYSA-N -1 3 242.032 2.234 50 5 BEBAHM O=[N+]([O-])c1cccc2[n-]nc(Br)c21 ZINC000014983387 350227905 /nfs/dbraw/zinc/22/79/05/350227905.db2.gz BKYFEBHLYKLAJH-UHFFFAOYSA-N -1 3 242.032 2.234 50 5 BEBAHM O=[N+]([O-])c1ccc(-c2nc(Cl)n[n-]2)cc1 ZINC000059386660 388395320 /nfs/dbraw/zinc/39/53/20/388395320.db2.gz YEINSCGHKMFRGU-UHFFFAOYSA-N -1 3 224.607 2.033 50 5 BEBAHM O=[N+]([O-])c1cc(CN2CCCCC2)ccc1[O-] ZINC000004986344 344883007 /nfs/dbraw/zinc/88/30/07/344883007.db2.gz JRKBMNFGGHIIOJ-UHFFFAOYSA-N -1 3 236.271 2.286 50 5 BEBAHM O=c1cc([O-])c2c(O)c3ccccc3[nH]c-2c1 ZINC000005594105 346269530 /nfs/dbraw/zinc/26/95/30/346269530.db2.gz RWJOWUMRFOUHTR-UHFFFAOYSA-N -1 3 227.219 2.093 50 5 BEBAHM O=C1C=C([O-])CC(c2ccccc2[N+](=O)[O-])C1 ZINC000040448143 187601277 /nfs/dbraw/zinc/60/12/77/187601277.db2.gz YBDZTIWXOFETFR-UHFFFAOYSA-N -1 3 233.223 2.001 50 5 BEBAHM Cc1cc(C(=O)[N-]c2ccccc2[N+](=O)[O-])no1 ZINC000004749888 384680190 /nfs/dbraw/zinc/68/01/90/384680190.db2.gz MSQMMJWWNYIQNY-UHFFFAOYSA-N -1 3 247.210 2.144 50 5 BEBAHM O=[N+]([O-])c1ccc2[n-]nc(Br)c2c1 ZINC000008729914 372861690 /nfs/dbraw/zinc/86/16/90/372861690.db2.gz SYTGRKBQTUKOAI-UHFFFAOYSA-N -1 3 242.032 2.234 50 5 BEBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1ccco1 ZINC000004016751 182380802 /nfs/dbraw/zinc/38/08/02/182380802.db2.gz KNAMKCYHABYXCA-UHFFFAOYSA-N -1 3 232.195 2.440 50 5 BEBAHM C/C(N)=C/c1oc2ccc([O-])cc2c1[N+](=O)[O-] ZINC000100353694 398334944 /nfs/dbraw/zinc/33/49/44/398334944.db2.gz DRTCYOFXPNSIAL-XQRVVYSFSA-N -1 3 234.211 2.366 50 5 BEBAHM O=[N+]([O-])c1ccc(-c2nc3c(cccc3[O-])[nH]2)o1 ZINC000097463340 384218245 /nfs/dbraw/zinc/21/82/45/384218245.db2.gz HFJUERGXXSMFHV-UHFFFAOYSA-N -1 3 245.194 2.437 50 5 BEBAHM Cn1c2ccccc2c(=O)c2c([O-])cccc21 ZINC000006523722 349295061 /nfs/dbraw/zinc/29/50/61/349295061.db2.gz NHYDBJFGZCQFEO-UHFFFAOYSA-N -1 3 225.247 2.397 50 5 endogenous,in-man BEBAHM Cc1nc([N+](=O)[O-])c([S-])n1Cc1ccccc1 ZINC000000346713 180059133 /nfs/dbraw/zinc/05/91/33/180059133.db2.gz GTSWPHUJSXCMCA-UHFFFAOYSA-N -1 3 249.295 2.437 50 5 BEBAHM CC(=O)Cc1oc2ccc([O-])cc2c1[N+](=O)[O-] ZINC000001227172 367656972 /nfs/dbraw/zinc/65/69/72/367656972.db2.gz YDPJUNQLJIOTCN-UHFFFAOYSA-N -1 3 235.195 2.178 50 5 BEBAHM O=C(Nc1ccccc1[O-])c1ccc([N+](=O)[O-])o1 ZINC000000368762 182381194 /nfs/dbraw/zinc/38/11/94/182381194.db2.gz OTRRIVGGYCGGQO-UHFFFAOYSA-N -1 3 248.194 2.146 50 5 BEBAHM O=[N+]([O-])c1cccc2[n-]c(C(F)(F)F)nc21 ZINC000005286235 342761583 /nfs/dbraw/zinc/76/15/83/342761583.db2.gz XHHVZQKTSKYLQH-UHFFFAOYSA-N -1 3 231.133 2.490 50 5 BEBAHM O=[N+]([O-])c1cccc2nc(C(F)(F)F)[n-]c21 ZINC000005286235 342761584 /nfs/dbraw/zinc/76/15/84/342761584.db2.gz XHHVZQKTSKYLQH-UHFFFAOYSA-N -1 3 231.133 2.490 50 5 BEBAHM O=C1C=C([O-])CC(c2ccc([N+](=O)[O-])cc2)C1 ZINC000032220584 388393873 /nfs/dbraw/zinc/39/38/73/388393873.db2.gz LQMGHIOOSOQCQA-UHFFFAOYSA-N -1 3 233.223 2.001 50 5 BEBAHM CCCON=C([O-])Nc1ccccc1[N+](=O)[O-] ZINC000004317490 169310970 /nfs/dbraw/zinc/31/09/70/169310970.db2.gz JNBJWLQEVHXZIO-UHFFFAOYSA-N -1 3 239.231 2.058 50 5 BEBAHM CCCO[N-]C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004317490 169310972 /nfs/dbraw/zinc/31/09/72/169310972.db2.gz JNBJWLQEVHXZIO-UHFFFAOYSA-N -1 3 239.231 2.058 50 5 BEBAHM O=C1C=C([O-])CC(c2cccc([N+](=O)[O-])c2)C1 ZINC000040448142 388415826 /nfs/dbraw/zinc/41/58/26/388415826.db2.gz PEJXMVITLPCURR-UHFFFAOYSA-N -1 3 233.223 2.001 50 5 BEBAHM CC(C)ON=C([O-])Nc1ccc([N+](=O)[O-])cc1 ZINC000004141348 167276008 /nfs/dbraw/zinc/27/60/08/167276008.db2.gz IRNMIMUWOSDHLW-UHFFFAOYSA-N -1 3 239.231 2.056 50 5 BEBAHM CC(C)O[N-]C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004141348 167276012 /nfs/dbraw/zinc/27/60/12/167276012.db2.gz IRNMIMUWOSDHLW-UHFFFAOYSA-N -1 3 239.231 2.056 50 5 BEBAHM O=[N+]([O-])c1cc2n[n-]c(Cl)c2c(F)c1 ZINC000014983723 136208259 /nfs/dbraw/zinc/20/82/59/136208259.db2.gz HETKCEGRFLRGPE-UHFFFAOYSA-N -1 3 215.571 2.264 50 5 BEBAHM O=[N+]([O-])c1cc2[n-]nc(Cl)c2c(F)c1 ZINC000014983723 136208260 /nfs/dbraw/zinc/20/82/60/136208260.db2.gz HETKCEGRFLRGPE-UHFFFAOYSA-N -1 3 215.571 2.264 50 5 BEBAHM [O-]N=c1ccc2nc3ccccc3nc2cc1 ZINC000000459078 183172362 /nfs/dbraw/zinc/17/23/62/183172362.db2.gz XFPNSBAVJOQYPN-UHFFFAOYSA-N -1 3 223.235 2.073 50 5 BEBAHM Cc1cccc([N-]C(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000000342230 384080572 /nfs/dbraw/zinc/08/05/72/384080572.db2.gz VBXGZWUYNBXRNM-UHFFFAOYSA-N -1 3 247.210 2.144 50 5 BEBAHM Cc1ccnc([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000000375212 384150741 /nfs/dbraw/zinc/15/07/41/384150741.db2.gz NNBAZVUVMQINHE-UHFFFAOYSA-N -1 3 247.210 2.144 50 5 BEBAHM CCOC(=O)[N-]Sc1ccccc1[N+](=O)[O-] ZINC000005592199 170242426 /nfs/dbraw/zinc/24/24/26/170242426.db2.gz HLKCHHWGHAJDEY-UHFFFAOYSA-N -1 3 242.256 2.348 50 5 BEBAHM CCOC(=O)c1cc2c(cccc2[N+](=O)[O-])[n-]1 ZINC000001723128 170293883 /nfs/dbraw/zinc/29/38/83/170293883.db2.gz LXUABEANNNKOLF-UHFFFAOYSA-N -1 3 234.211 2.253 50 5 BEBAHM O=[N+]([O-])c1ccc(-c2ncccc2[O-])cc1 ZINC000000251351 631898151 /nfs/dbraw/zinc/89/81/51/631898151.db2.gz FBYUBSYQHRCWAY-UHFFFAOYSA-N -1 3 216.196 2.362 50 5 BEBAHM CCOc1cc(/C=C\[N+](=O)[O-])ccc1[O-] ZINC000006234025 357202348 /nfs/dbraw/zinc/20/23/48/357202348.db2.gz GAJIQLKTZKVZAJ-WAYWQWQTSA-N -1 3 209.201 2.038 50 5 BEBAHM Cc1cc(=O)cc2[n-]cc([N+](=O)[O-])cc1-2 ZINC000000038639 178199432 /nfs/dbraw/zinc/19/94/32/178199432.db2.gz LMEJBPOCEVFJMP-UHFFFAOYSA-N -1 3 204.185 2.157 50 5 BEBAHM O=[N+]([O-])c1ccc(Cc2cncc([O-])c2)cc1 ZINC000000500734 346908489 /nfs/dbraw/zinc/90/84/89/346908489.db2.gz XXWUGOBJUOXNAD-UHFFFAOYSA-N -1 3 230.223 2.286 50 5 BEBAHM