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-])c1n[n-]c(Sc2ccccc2)n1 ZINC000095116195 188049973 /nfs/dbraw/zinc/04/99/73/188049973.db2.gz DXXTXUZTWRYFDW-UHFFFAOYSA-N -1 3 222.229 1.864 40 5 BDBBHM O=[N+]([O-])c1ccc([C@@H](O)[N-]c2nccs2)o1 ZINC000001659805 357067477 /nfs/dbraw/zinc/06/74/77/357067477.db2.gz ZYVRRCBSSUWULH-SSDOTTSWSA-N -1 3 241.228 1.747 40 5 BDBBHM CN(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1 ZINC000035304277 172616577 /nfs/dbraw/zinc/61/65/77/172616577.db2.gz BAWOCZNKJQOYRD-UHFFFAOYSA-N -1 3 224.216 1.111 40 5 BDBBHM Cc1c([O-])[nH]c2cc([N+](=O)[O-])ccc2c1=O ZINC000685937400 538761906 /nfs/dbraw/zinc/76/19/06/538761906.db2.gz TUTUZLDVHRHQMX-UHFFFAOYSA-N -1 3 220.184 1.863 40 5 BDBBHM Cc1c([O-])c2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000685937400 538761914 /nfs/dbraw/zinc/76/19/14/538761914.db2.gz TUTUZLDVHRHQMX-UHFFFAOYSA-N -1 3 220.184 1.863 40 5 BDBBHM O=c1[n-]nc2ccc3ccccc3c2[n+]1[O-] ZINC000225622131 386208621 /nfs/dbraw/zinc/20/86/21/386208621.db2.gz BXGGWEIECBQBAD-UHFFFAOYSA-N -1 3 213.196 1.122 40 5 BDBBHM O=c1[n-]cc(N2CCCCC2)cc1[N+](=O)[O-] ZINC001504308218 988670388 /nfs/dbraw/zinc/67/03/88/988670388.db2.gz ZBGJAZRIPWYIGK-UHFFFAOYSA-N -1 3 223.232 1.686 40 5 BDBBHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1cnco1 ZINC000224060700 182371891 /nfs/dbraw/zinc/37/18/91/182371891.db2.gz SWVBQFQBFOTEGA-UHFFFAOYSA-N -1 3 233.183 1.835 40 5 BDBBHM Cc1ccc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000050441161 384042482 /nfs/dbraw/zinc/04/24/82/384042482.db2.gz CXJBGDXUUOJLGR-UHFFFAOYSA-N -1 3 205.177 1.083 40 5 BDBBHM Cc1ccc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000050441161 384042487 /nfs/dbraw/zinc/04/24/87/384042487.db2.gz CXJBGDXUUOJLGR-UHFFFAOYSA-N -1 3 205.177 1.083 40 5 BDBBHM Cc1c([O-])[nH]c2c(cccc2[N+](=O)[O-])c1=O ZINC000685937492 538758864 /nfs/dbraw/zinc/75/88/64/538758864.db2.gz YUKGBFHOJMJJCZ-UHFFFAOYSA-N -1 3 220.184 1.863 40 5 BDBBHM Cc1c([O-])c2cccc([N+](=O)[O-])c2[nH]c1=O ZINC000685937492 538758870 /nfs/dbraw/zinc/75/88/70/538758870.db2.gz YUKGBFHOJMJJCZ-UHFFFAOYSA-N -1 3 220.184 1.863 40 5 BDBBHM N[C@@H](C(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000199809354 388654631 /nfs/dbraw/zinc/65/46/31/388654631.db2.gz SZZZHQRPXLTHAW-SSDOTTSWSA-N -1 3 230.607 1.333 40 5 BDBBHM Cn1c2ccccc2c2[nH]c(=O)cc([O-])c2c1=O ZINC000005687317 349066346 /nfs/dbraw/zinc/06/63/46/349066346.db2.gz XHUPUNVDWKOZCL-UHFFFAOYSA-N -1 3 242.234 1.086 40 5 BDBBHM Nc1ccc(-c2c[n-]c(=O)c([N+](=O)[O-])c2)cc1 ZINC000017108389 363022161 /nfs/dbraw/zinc/02/21/61/363022161.db2.gz QRLOYQFKXBLOAB-UHFFFAOYSA-N -1 3 231.211 1.532 40 5 BDBBHM COC(=O)c1cc([O-])c(C)c([N+](=O)[O-])c1 ZINC000034569111 385269094 /nfs/dbraw/zinc/26/90/94/385269094.db2.gz RVLATZXOTOHQEW-UHFFFAOYSA-N -1 3 211.173 1.395 40 5 BDBBHM O=C([O-])CCNCc1ccc([N+](=O)[O-])cc1 ZINC000003026289 388360701 /nfs/dbraw/zinc/36/07/01/388360701.db2.gz KBFJWCLSZJKFIF-UHFFFAOYSA-N -1 3 224.216 1.159 40 5 BDBBHM CC(=O)NC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000008555202 388406019 /nfs/dbraw/zinc/40/60/19/388406019.db2.gz DVZVJWMTHGUBNN-UHFFFAOYSA-N -1 3 239.256 1.428 40 5 BDBBHM N[C@H](CC(=O)[O-])c1cc(Cl)ccc1[N+](=O)[O-] ZINC000002504817 353112110 /nfs/dbraw/zinc/11/21/10/353112110.db2.gz LTTNYUZITGAANH-SSDOTTSWSA-N -1 3 244.634 1.723 40 5 BDBBHM O=c1[n-]cncc1-c1ccc([N+](=O)[O-])cc1 ZINC000096301388 371457652 /nfs/dbraw/zinc/45/76/52/371457652.db2.gz MQGPNKSAVMMQOO-UHFFFAOYSA-N -1 3 217.184 1.345 40 5 BDBBHM O=C([O-])CCNCc1cccc([N+](=O)[O-])c1 ZINC000036891902 387986982 /nfs/dbraw/zinc/98/69/82/387986982.db2.gz YNQQROHEPQOJHT-UHFFFAOYSA-N -1 3 224.216 1.159 40 5 BDBBHM C[C@@H](O)CNc1ccc([O-])cc1[N+](=O)[O-] ZINC000037593958 364243645 /nfs/dbraw/zinc/24/36/45/364243645.db2.gz AVALIEPHWXVQNC-ZCFIWIBFSA-N -1 3 212.205 1.093 40 5 BDBBHM O=[N+]([O-])c1ccc2c(ccc([O-])c2CO)c1 ZINC000040546159 373460629 /nfs/dbraw/zinc/46/06/29/373460629.db2.gz SQEMUHRDMZERPC-UHFFFAOYSA-N -1 3 219.196 1.946 40 5 BDBBHM O=[N+]([O-])c1ccccc1-c1n[n-]c(=S)o1 ZINC000020159250 371238286 /nfs/dbraw/zinc/23/82/86/371238286.db2.gz WQXZNENNUXMGFT-UHFFFAOYSA-N -1 3 223.213 1.934 40 5 BDBBHM C[C@@H](N)c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000039084061 384182197 /nfs/dbraw/zinc/18/21/97/384182197.db2.gz KSBVDNILPMPKSN-RXMQYKEDSA-N -1 3 210.189 1.313 40 5 BDBBHM O=c1[n-]c(-c2cccnc2)ccc1[N+](=O)[O-] ZINC000095096539 384844628 /nfs/dbraw/zinc/84/46/28/384844628.db2.gz UWKYPDWPZGYRHW-UHFFFAOYSA-N -1 3 217.184 1.345 40 5 BDBBHM O=c1[n-]cncc1-c1ccccc1[N+](=O)[O-] ZINC000096312701 343670065 /nfs/dbraw/zinc/67/00/65/343670065.db2.gz VOVOVZDCSXMADV-UHFFFAOYSA-N -1 3 217.184 1.345 40 5 BDBBHM N[C@@H](CC(=O)[O-])c1cc(Cl)ccc1[N+](=O)[O-] ZINC000034624951 348082025 /nfs/dbraw/zinc/08/20/25/348082025.db2.gz LTTNYUZITGAANH-ZETCQYMHSA-N -1 3 244.634 1.723 40 5 BDBBHM Cc1cc(=O)[n-]c2c3ccccc3oc(=O)c12 ZINC000085397252 385161419 /nfs/dbraw/zinc/16/14/19/385161419.db2.gz PFGXNHOSHWWYFP-UHFFFAOYSA-N -1 3 227.219 1.943 40 5 BDBBHM O=c1nncc(-c2cccc([N+](=O)[O-])c2)[n-]1 ZINC000044804519 343515007 /nfs/dbraw/zinc/51/50/07/343515007.db2.gz PGLMXNTYKUVYCI-UHFFFAOYSA-N -1 3 218.172 1.152 40 5 BDBBHM COC(=O)c1cc(-c2ccccc2[N+](=O)[O-])[n-]n1 ZINC000584906579 343716615 /nfs/dbraw/zinc/71/66/15/343716615.db2.gz DTLMAYQCCRIFAD-UHFFFAOYSA-N -1 3 247.210 1.317 40 5 BDBBHM O=c1[n-]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2o1 ZINC000004775362 342752053 /nfs/dbraw/zinc/75/20/53/342752053.db2.gz ZEKIPJPTYRBHPF-UHFFFAOYSA-N -1 3 225.116 1.350 40 5 BDBBHM Nc1c([O-])cc([N+](=O)[O-])cc1Br ZINC000068675261 388715065 /nfs/dbraw/zinc/71/50/65/388715065.db2.gz BQFCKIRFZPVBJL-UHFFFAOYSA-N -1 3 233.021 1.645 40 5 BDBBHM O=C1N=NC(c2ccc([N+](=O)[O-])cc2)[N-]1 ZINC000001647262 182927819 /nfs/dbraw/zinc/92/78/19/182927819.db2.gz NDTKZJMWHPUVQG-UHFFFAOYSA-N -1 3 206.161 1.086 40 5 BDBBHM N[C@H](C(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl ZINC000072196416 385040081 /nfs/dbraw/zinc/04/00/81/385040081.db2.gz SZZZHQRPXLTHAW-ZETCQYMHSA-N -1 3 230.607 1.333 40 5 BDBBHM Cc1cc(=O)[n-]c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000037504306 188287233 /nfs/dbraw/zinc/28/72/33/188287233.db2.gz KARNKVSAHWHQJK-UHFFFAOYSA-N -1 3 231.211 1.654 40 5 BDBBHM C[C@@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1 ZINC000095534679 385046311 /nfs/dbraw/zinc/04/63/11/385046311.db2.gz UXGXQBLEVNVSHC-RXMQYKEDSA-N -1 3 249.230 1.105 40 5 BDBBHM O=[N+]([O-])c1ccc([C@H](O)[N-]c2nccs2)o1 ZINC000006513076 322816124 /nfs/dbraw/zinc/81/61/24/322816124.db2.gz ZYVRRCBSSUWULH-ZETCQYMHSA-N -1 3 241.228 1.747 40 5 BDBBHM CCOC(=O)c1cc2c(cc(N)cc2[N+](=O)[O-])[n-]1 ZINC000021982361 170293768 /nfs/dbraw/zinc/29/37/68/170293768.db2.gz DNGUQYIRDKQBOC-UHFFFAOYSA-N -1 3 249.226 1.835 40 5 BDBBHM Nc1nc2[n-]c(=O)c3ccccc3n2c(=S)n1 ZINC000062711112 398302426 /nfs/dbraw/zinc/30/24/26/398302426.db2.gz YQLNFNSHSFCYNN-UHFFFAOYSA-N -1 3 245.267 1.295 40 5 BDBBHM CC(=O)[N-]c1snc(C)c1[N+](=O)[O-] ZINC000005758266 188277736 /nfs/dbraw/zinc/27/77/36/188277736.db2.gz OGWKKBVTBYBCOW-UHFFFAOYSA-N -1 3 201.207 1.318 40 5 BDBBHM O=c1[n-]cncc1-c1cc([N+](=O)[O-])ccc1F ZINC000096312728 343669966 /nfs/dbraw/zinc/66/99/66/343669966.db2.gz PBRYJMPBBSZDGB-UHFFFAOYSA-N -1 3 235.174 1.484 40 5 BDBBHM O=c1[n-]c(-c2ccncc2)ccc1[N+](=O)[O-] ZINC000039343995 359740643 /nfs/dbraw/zinc/74/06/43/359740643.db2.gz LCWDVMLTUGEQIG-UHFFFAOYSA-N -1 3 217.184 1.345 40 5 BDBBHM CC(=O)c1c[n-]c2cc([N+](=O)[O-])ccc2c1=O ZINC000225816051 371580174 /nfs/dbraw/zinc/58/01/74/371580174.db2.gz CNMDPNFJVZKNPM-UHFFFAOYSA-N -1 3 232.195 1.639 40 5 BDBBHM Cc1ccc([N+](=O)[O-])c2c1[N-]C(=O)C2=O ZINC000031866871 372118988 /nfs/dbraw/zinc/11/89/88/372118988.db2.gz RIUMTYXLQHYEOI-UHFFFAOYSA-N -1 3 206.157 1.038 40 5 BDBBHM CC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1[O-] ZINC000225815874 371580473 /nfs/dbraw/zinc/58/04/73/371580473.db2.gz IFNLHTTUMDKTQZ-UHFFFAOYSA-N -1 3 232.195 1.639 40 5 BDBBHM O=C([N-]c1ccccn1)c1ccc([N+](=O)[O-])o1 ZINC000000375207 182383434 /nfs/dbraw/zinc/38/34/34/182383434.db2.gz BUQOMEXWMPHRPO-UHFFFAOYSA-N -1 3 233.183 1.835 40 5 BDBBHM C[C@H](N)c1nc(-c2cc([N+](=O)[O-])ccc2[O-])n[nH]1 ZINC000095534678 385046177 /nfs/dbraw/zinc/04/61/77/385046177.db2.gz UXGXQBLEVNVSHC-YFKPBYRVSA-N -1 3 249.230 1.105 40 5 BDBBHM Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000225970137 387783501 /nfs/dbraw/zinc/78/35/01/387783501.db2.gz QUUMILLWHFLEQY-UHFFFAOYSA-N -1 3 220.192 1.039 40 5 BDBBHM O=c1[nH]nc2c3ccc([N+](=O)[O-])cc3[n-]cc1-2 ZINC000053994961 387976622 /nfs/dbraw/zinc/97/66/22/387976622.db2.gz LGBWSLJGFFYUCK-UHFFFAOYSA-N -1 3 230.183 1.725 40 5 BDBBHM CCN(CC(=O)[O-])Cc1cccc([N+](=O)[O-])c1 ZINC000038017803 361813230 /nfs/dbraw/zinc/81/32/30/361813230.db2.gz FGMQHFMWKHOJQR-UHFFFAOYSA-N -1 3 238.243 1.501 40 5 BDBBHM Cc1c([O-])nc(-c2cccc([N+](=O)[O-])c2)oc1=O ZINC000016265021 356908281 /nfs/dbraw/zinc/90/82/81/356908281.db2.gz SAIVDAJLBZTVQD-UHFFFAOYSA-N -1 3 248.194 1.624 40 5 BDBBHM Cc1c([O-])nc(-c2ccc([N+](=O)[O-])cc2)oc1=O ZINC000016265013 177624438 /nfs/dbraw/zinc/62/44/38/177624438.db2.gz UMANIKDBKTVCKQ-UHFFFAOYSA-N -1 3 248.194 1.624 40 5 BDBBHM O=c1[n-]cncc1-c1ccc(F)c([N+](=O)[O-])c1 ZINC000096301415 371455780 /nfs/dbraw/zinc/45/57/80/371455780.db2.gz DZOCQDSUKCRUFB-UHFFFAOYSA-N -1 3 235.174 1.484 40 5 BDBBHM Cc1ccc(-c2nnn[n-]2)cc1[N+](=O)[O-] ZINC000031717285 178341930 /nfs/dbraw/zinc/34/19/30/178341930.db2.gz FUERVLXXKBAATR-UHFFFAOYSA-N -1 3 205.177 1.083 40 5 BDBBHM Cc1ccc(-c2nn[n-]n2)cc1[N+](=O)[O-] ZINC000031717285 178341933 /nfs/dbraw/zinc/34/19/33/178341933.db2.gz FUERVLXXKBAATR-UHFFFAOYSA-N -1 3 205.177 1.083 40 5 BDBBHM O=c1[n-]c(-c2ccccc2)ccc1[N+](=O)[O-] ZINC000039149796 358486257 /nfs/dbraw/zinc/48/62/57/358486257.db2.gz TZLOZYXBABTGID-UHFFFAOYSA-N -1 3 216.196 1.950 40 5 BDBBHM N[C@H](C(=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000072196413 385049758 /nfs/dbraw/zinc/04/97/58/385049758.db2.gz NUDGYQKUPLHRFA-ZETCQYMHSA-N -1 3 230.607 1.333 40 5 BDBBHM CCN(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1 ZINC000038017892 343316659 /nfs/dbraw/zinc/31/66/59/343316659.db2.gz QYCJCMSQOGIMAY-UHFFFAOYSA-N -1 3 238.243 1.501 40 5 BDBBHM C[C@H](O)CNc1ccc([O-])cc1[N+](=O)[O-] ZINC000037593957 364243639 /nfs/dbraw/zinc/24/36/39/364243639.db2.gz AVALIEPHWXVQNC-LURJTMIESA-N -1 3 212.205 1.093 40 5 BDBBHM