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-])c1ccccc1S(=O)(=O)[N-]CC1=CCCCC1 ZINC000223975397 370274837 /nfs/dbraw/zinc/27/48/37/370274837.db2.gz HUMZCMYHNAKYQV-UHFFFAOYSA-N -1 3 296.348 2.374 40 5 CEBBHM Cc1ccc([N-]C(=S)NC(=O)C(C)C)c([N+](=O)[O-])c1 ZINC000009064102 170362819 /nfs/dbraw/zinc/36/28/19/170362819.db2.gz JAQFBLNMWMQWNY-UHFFFAOYSA-N -1 3 281.337 2.372 40 5 CEBBHM CC1CCN(c2ccc([N+](=O)[O-])cc2-c2nnn[n-]2)CC1 ZINC000006709223 361339063 /nfs/dbraw/zinc/33/90/63/361339063.db2.gz NBGKIHAVNGYZOX-UHFFFAOYSA-N -1 3 288.311 2.011 40 5 CEBBHM CC1CCN(c2ccc([N+](=O)[O-])cc2-c2nn[n-]n2)CC1 ZINC000006709223 361339066 /nfs/dbraw/zinc/33/90/66/361339066.db2.gz NBGKIHAVNGYZOX-UHFFFAOYSA-N -1 3 288.311 2.011 40 5 CEBBHM O=c1[n-]c(=O)c2nc3cc(C(F)(F)F)ccc3nc2[nH]1 ZINC000003634637 361287182 /nfs/dbraw/zinc/28/71/82/361287182.db2.gz GWOCYYKUHWETAP-UHFFFAOYSA-N -1 3 282.181 2.003 40 5 CEBBHM CC(C)C(=O)NC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000008558257 261390517 /nfs/dbraw/zinc/39/05/17/261390517.db2.gz QGQXSXTXWNPKAE-UHFFFAOYSA-N -1 3 267.310 2.064 40 5 CEBBHM C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2-c2nnn[n-]2)C1 ZINC000004182558 394455775 /nfs/dbraw/zinc/45/57/75/394455775.db2.gz ZFVKBYOEQQJKOU-VIFPVBQESA-N -1 3 288.311 2.011 40 5 CEBBHM C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2-c2nn[n-]n2)C1 ZINC000004182558 394455779 /nfs/dbraw/zinc/45/57/79/394455779.db2.gz ZFVKBYOEQQJKOU-VIFPVBQESA-N -1 3 288.311 2.011 40 5 CEBBHM CCCCc1c([O-])nc(-c2ccc([N+](=O)[O-])o2)oc1=O ZINC000019143248 361520623 /nfs/dbraw/zinc/52/06/23/361520623.db2.gz PKRVOXQLHYJAOI-UHFFFAOYSA-N -1 3 280.236 2.251 40 5 CEBBHM CN(C)C(=O)Sc1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000006564847 170213808 /nfs/dbraw/zinc/21/38/08/170213808.db2.gz JWXCMACWYWOAFH-UHFFFAOYSA-N -1 3 266.282 2.245 40 5 CEBBHM CN(C)C(=O)Sc1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000006564847 170213809 /nfs/dbraw/zinc/21/38/09/170213809.db2.gz JWXCMACWYWOAFH-UHFFFAOYSA-N -1 3 266.282 2.245 40 5 CEBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000000617782 361190848 /nfs/dbraw/zinc/19/08/48/361190848.db2.gz ANDBBOGXHAZHQE-HBNTYKKESA-N -1 3 296.348 2.062 40 5 CEBBHM O=C1[N-]c2ccc([N+](=O)[O-])c3c2c1ccc3[N+](=O)[O-] ZINC000005085990 284927211 /nfs/dbraw/zinc/92/72/11/284927211.db2.gz SZQBGELBXSALDZ-UHFFFAOYSA-N -1 3 259.177 2.222 40 5 CEBBHM CC(C)[N-]C(=S)OCc1ccc([N+](=O)[O-])cc1 ZINC000016575465 361490704 /nfs/dbraw/zinc/49/07/04/361490704.db2.gz GTXIYGMRNVMCDR-UHFFFAOYSA-N -1 3 254.311 2.394 40 5 CEBBHM COCCOc1c2cc([N+](=O)[O-])ccc2oc1C(=O)[O-] ZINC000096510857 394694118 /nfs/dbraw/zinc/69/41/18/394694118.db2.gz HKEJECCQIJPQGW-UHFFFAOYSA-N -1 3 281.220 2.064 40 5 CEBBHM CC(=O)NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-] ZINC000008555184 170340102 /nfs/dbraw/zinc/34/01/02/170340102.db2.gz MSWFSZBWTHZEPG-UHFFFAOYSA-N -1 3 273.701 2.081 40 5 CEBBHM Cc1ccc2[n-]c3c(c2c1)[n+]([O-])c1ccccc1[n+]3[O-] ZINC000001693044 278868718 /nfs/dbraw/zinc/86/87/18/278868718.db2.gz YIWBQVMLNMUWGG-UHFFFAOYSA-N -1 3 265.272 2.050 40 5 CEBBHM O=C1[N-]C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N1c1ccccc1 ZINC000409012565 375518953 /nfs/dbraw/zinc/51/89/53/375518953.db2.gz KITTYSCLNWTAJZ-DHZHZOJOSA-N -1 3 299.242 2.285 40 5 CEBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CC1CCCCC1 ZINC000013948937 361446248 /nfs/dbraw/zinc/44/62/48/361446248.db2.gz CGYHZHMHQNCLAI-UHFFFAOYSA-N -1 3 298.364 2.453 40 5 CEBBHM CCOC(=O)c1cnc(-c2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000223722720 370269836 /nfs/dbraw/zinc/26/98/36/370269836.db2.gz ZRTADNQLRGQQCV-UHFFFAOYSA-N -1 3 261.237 2.162 40 5 CEBBHM CCOC(=O)c1c[n-]c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000223722720 370269841 /nfs/dbraw/zinc/26/98/41/370269841.db2.gz ZRTADNQLRGQQCV-UHFFFAOYSA-N -1 3 261.237 2.162 40 5 CEBBHM CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000006249240 170185453 /nfs/dbraw/zinc/18/54/53/170185453.db2.gz IYGIYDXEJPYVRT-UHFFFAOYSA-N -1 3 296.333 2.421 40 5 CEBBHM O=c1c2c(cc3oc4ccc(O)cc4c([O-])c1-3)OCO2 ZINC000014764165 361460466 /nfs/dbraw/zinc/46/04/66/361460466.db2.gz BMRWSZGEVSNEOM-UHFFFAOYSA-N -1 3 272.212 2.086 40 5 biogenic,in-vitro CEBBHM O=c1c2cc(O)ccc2oc2cc3c(c([O-])c12)OCO3 ZINC000014764165 361460473 /nfs/dbraw/zinc/46/04/73/361460473.db2.gz BMRWSZGEVSNEOM-UHFFFAOYSA-N -1 3 272.212 2.086 40 5 biogenic,in-vitro CEBBHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])o1 ZINC000003156639 361265695 /nfs/dbraw/zinc/26/56/95/361265695.db2.gz PYJLJEQLGAPESK-UHFFFAOYSA-N -1 3 277.192 2.348 40 5 CEBBHM Cc1ccc2c(c1)[n+]([O-])c1c3ccccc3[n-]c1[n+]2[O-] ZINC000001713823 278892168 /nfs/dbraw/zinc/89/21/68/278892168.db2.gz GNDYKOCGANPAQK-UHFFFAOYSA-N -1 3 265.272 2.050 40 5 CEBBHM O=c1[n-]cncc1-c1cc(Br)cc([N+](=O)[O-])c1 ZINC000096312674 344239591 /nfs/dbraw/zinc/23/95/91/344239591.db2.gz CLADWBIAXICELQ-UHFFFAOYSA-N -1 3 296.080 2.108 40 5 CEBBHM C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2-c2nnn[n-]2)C1 ZINC000004182557 361304012 /nfs/dbraw/zinc/30/40/12/361304012.db2.gz ZFVKBYOEQQJKOU-SECBINFHSA-N -1 3 288.311 2.011 40 5 CEBBHM C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2-c2nn[n-]n2)C1 ZINC000004182557 361304017 /nfs/dbraw/zinc/30/40/17/361304017.db2.gz ZFVKBYOEQQJKOU-SECBINFHSA-N -1 3 288.311 2.011 40 5 CEBBHM CCOc1ccc([N+](=O)[O-])cc1-c1cc(C(=O)OC)n[n-]1 ZINC000106679732 186132020 /nfs/dbraw/zinc/13/20/20/186132020.db2.gz HIWNDOBDIWFOAA-UHFFFAOYSA-N -1 3 291.263 2.170 40 5 CEBBHM CC(=O)NC(=S)[N-]c1c(C)c(C)ccc1[N+](=O)[O-] ZINC000009064209 394461695 /nfs/dbraw/zinc/46/16/95/394461695.db2.gz SRNDQBKCQLGHLW-UHFFFAOYSA-N -1 3 267.310 2.045 40 5 CEBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-][C@H]1C[C@H]2CC[C@@H]1C2 ZINC000005012757 170055300 /nfs/dbraw/zinc/05/53/00/170055300.db2.gz ANDBBOGXHAZHQE-AXFHLTTASA-N -1 3 296.348 2.062 40 5 CEBBHM O=C([N-]c1nccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003194292 361266990 /nfs/dbraw/zinc/26/69/90/361266990.db2.gz FQNJURYFUKRUDT-UHFFFAOYSA-N -1 3 294.248 2.212 40 5 CEBBHM CCOc1c2cc([N+](=O)[O-])ccc2oc1C(=O)[O-] ZINC000096510854 394694285 /nfs/dbraw/zinc/69/42/85/394694285.db2.gz RFCSJUIWNHNEJQ-UHFFFAOYSA-N -1 3 251.194 2.438 40 5 CEBBHM COc1ccc([N-]C(=S)NC(=O)C(C)C)c([N+](=O)[O-])c1 ZINC000008558180 261390488 /nfs/dbraw/zinc/39/04/88/261390488.db2.gz DMBAXEWGXZIVBC-UHFFFAOYSA-N -1 3 297.336 2.072 40 5 CEBBHM O=[N+]([O-])c1cncc([N+](=O)[O-])c1[N-]c1ccccn1 ZINC000004952293 296521574 /nfs/dbraw/zinc/52/15/74/296521574.db2.gz QQKJNKXJJMRXLM-UHFFFAOYSA-N -1 3 261.197 2.037 40 5 CEBBHM N[C@@H](CC(=O)[O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000044216529 175154132 /nfs/dbraw/zinc/15/41/32/175154132.db2.gz OPIBJRXNMMHLPO-JTQLQIEISA-N -1 3 276.248 2.329 40 5 CEBBHM O=c1[n-]nc(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12 ZINC000255189303 400316778 /nfs/dbraw/zinc/31/67/78/400316778.db2.gz PAVQOFDFENZNNN-UHFFFAOYSA-N -1 3 281.271 2.422 40 5 CEBBHM O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc([O-])cc1 ZINC000004746691 285017532 /nfs/dbraw/zinc/01/75/32/285017532.db2.gz HZVSNLPJLKNYOJ-UHFFFAOYSA-N -1 3 284.227 2.101 40 5 CEBBHM O=[N+]([O-])c1cc2nc(N3CCCCC3)[n-]c2cc1[N+](=O)[O-] ZINC000005530606 285102915 /nfs/dbraw/zinc/10/29/15/285102915.db2.gz RLPPPFVRQNXPCV-UHFFFAOYSA-N -1 3 291.267 2.370 40 5 CEBBHM O=[N+]([O-])c1cc(F)cc2n[n-]c(Br)c21 ZINC000014983888 260084435 /nfs/dbraw/zinc/08/44/35/260084435.db2.gz ZXKWLGMBBNXUMT-UHFFFAOYSA-N -1 3 260.022 2.373 40 5 CEBBHM O=[N+]([O-])c1cc(F)cc2[n-]nc(Br)c21 ZINC000014983888 260084436 /nfs/dbraw/zinc/08/44/36/260084436.db2.gz ZXKWLGMBBNXUMT-UHFFFAOYSA-N -1 3 260.022 2.373 40 5 CEBBHM CSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000007321749 260026639 /nfs/dbraw/zinc/02/66/39/260026639.db2.gz PPIVIHGCBWSYDH-UHFFFAOYSA-N -1 3 296.333 2.421 40 5 CEBBHM Cc1cnc(Nc2cc(F)ccc2[N+](=O)[O-])[n-]c1=O ZINC000408980008 375517946 /nfs/dbraw/zinc/51/79/46/375517946.db2.gz PIYMMBSQOBNSNM-UHFFFAOYSA-N -1 3 264.216 2.282 40 5 CEBBHM CC(C)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000035101472 361812154 /nfs/dbraw/zinc/81/21/54/361812154.db2.gz GPEUNOQGSBVUBT-UHFFFAOYSA-N -1 3 292.744 2.183 40 5 CEBBHM N[C@H](CC(=O)[O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000044216527 175154442 /nfs/dbraw/zinc/15/44/42/175154442.db2.gz OPIBJRXNMMHLPO-SNVBAGLBSA-N -1 3 276.248 2.329 40 5 CEBBHM COc1cc(=O)c2c([O-])c3cc(O)ccc3oc-2c1 ZINC000004098527 295004097 /nfs/dbraw/zinc/00/40/97/295004097.db2.gz XOXYHGOIRWABTC-UHFFFAOYSA-N -1 3 258.229 2.366 40 5 endogenous,in-man CEBBHM COc1cc([O-])c2c(=O)c3cc(O)ccc3oc2c1 ZINC000004098527 295004098 /nfs/dbraw/zinc/00/40/98/295004098.db2.gz XOXYHGOIRWABTC-UHFFFAOYSA-N -1 3 258.229 2.366 40 5 endogenous,in-man CEBBHM