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-])c1ccc(O)c(-n2cnnn2)c1 ZINC000004902685 344803898 /nfs/dbraw/zinc/80/38/98/344803898.db2.gz WTSJYDYLGYNHRZ-UHFFFAOYSA-N 0 2 207.149 0.276 50 5 BCBALN CS(=O)(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004541698 384400748 /nfs/dbraw/zinc/40/07/48/384400748.db2.gz WFRCGQPFZHHIDL-UHFFFAOYSA-N 0 2 216.218 0.966 50 5 BCBALN O=C1NC(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)N1 ZINC000013546537 343564511 /nfs/dbraw/zinc/56/45/11/343564511.db2.gz BDFAXSQHSAMCFA-ZZXKWVIFSA-N 0 2 249.182 0.481 50 5 BCBALN Cn1ccsc1=NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000252457262 363264445 /nfs/dbraw/zinc/26/44/45/363264445.db2.gz RTOXAKZXNWDYAR-WDSKDSINSA-N 0 2 227.245 0.179 50 5 BCBALN Cn1ccsc1=NC(=O)[C@H]1CC1[N+](=O)[O-] ZINC000252457262 363264453 /nfs/dbraw/zinc/26/44/53/363264453.db2.gz RTOXAKZXNWDYAR-WDSKDSINSA-N 0 2 227.245 0.179 50 5 BCBALN CCCc1nc2[nH]cnn2c(=O)c1[N+](=O)[O-] ZINC000009879948 169595030 /nfs/dbraw/zinc/59/50/30/169595030.db2.gz ZTCALORJMNYFBS-UHFFFAOYSA-N 0 2 223.192 0.691 50 5 BCBALN Cn1c(=O)[nH]c(Cl)c([N+](=O)[O-])c1=O ZINC000015022448 350844196 /nfs/dbraw/zinc/84/41/96/350844196.db2.gz PRHMVAKNXHWSJP-UHFFFAOYSA-N 0 2 205.557 0.048 50 5 BCBALN [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21 ZINC000003843483 384028464 /nfs/dbraw/zinc/02/84/64/384028464.db2.gz BMYLMFASUBJXBU-UHFFFAOYSA-N 0 2 228.207 0.965 50 5 BCBALN CS(=O)(=O)Nc1ncccc1[N+](=O)[O-] ZINC000216702942 384289026 /nfs/dbraw/zinc/28/90/26/384289026.db2.gz DCLURAATCADOIR-UHFFFAOYSA-N 0 2 217.206 0.361 50 5 BCBALN Cn1c2ccccc2nc2c(=O)[nH]c(=O)nc1-2 ZINC000000331794 342683603 /nfs/dbraw/zinc/68/36/03/342683603.db2.gz XJMWKAJCIMJIJK-UHFFFAOYSA-N 0 2 228.211 0.122 50 5 biogenic,in-vitro BCBALN CON(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000032779838 342874758 /nfs/dbraw/zinc/87/47/58/342874758.db2.gz IQJZWFIMVDMPBZ-UHFFFAOYSA-N 0 2 226.188 0.934 50 5 BCBALN [NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000034800261 351287916 /nfs/dbraw/zinc/28/79/16/351287916.db2.gz FBTSQILOGYXGMD-LURJTMIESA-N 0 2 226.188 0.255 50 5 endogenous,in-man BCBALN O=c1[nH]nc(CNc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000095431095 385102224 /nfs/dbraw/zinc/10/22/24/385102224.db2.gz FRJUKHBFYHFRHS-UHFFFAOYSA-N 0 2 235.203 0.618 50 5 BCBALN O=c1[nH]nc(CNc2ccc([N+](=O)[O-])cn2)[nH]1 ZINC000089794290 388366905 /nfs/dbraw/zinc/36/69/05/388366905.db2.gz KFDJIWDXCCDWQU-UHFFFAOYSA-N 0 2 236.191 0.013 50 5 BCBALN COc1cc(-c2nn[nH]n2)cc([N+](=O)[O-])c1O ZINC000012418415 350641541 /nfs/dbraw/zinc/64/15/41/350641541.db2.gz LLGWEMLOSOXAFB-UHFFFAOYSA-N 0 2 237.175 0.489 50 5 BCBALN Cn1ccsc1=NC(=O)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000252457259 370045360 /nfs/dbraw/zinc/04/53/60/370045360.db2.gz RTOXAKZXNWDYAR-NTSWFWBYSA-N 0 2 227.245 0.179 50 5 BCBALN Cn1ccsc1=NC(=O)[C@H]1CC1[N+](=O)[O-] ZINC000252457259 370045369 /nfs/dbraw/zinc/04/53/69/370045369.db2.gz RTOXAKZXNWDYAR-NTSWFWBYSA-N 0 2 227.245 0.179 50 5 BCBALN COCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000017321732 174328363 /nfs/dbraw/zinc/32/83/63/174328363.db2.gz QRYFWYZMSSASHI-UHFFFAOYSA-N 0 2 240.215 0.677 50 5 BCBALN [NH3+][C@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000034781663 351272866 /nfs/dbraw/zinc/27/28/66/351272866.db2.gz FBTSQILOGYXGMD-ZCFIWIBFSA-N 0 2 226.188 0.255 50 5 in-vitro BCBALN CCc1nc2[nH]cnn2c(=O)c1[N+](=O)[O-] ZINC000015082185 172015327 /nfs/dbraw/zinc/01/53/27/172015327.db2.gz AEUHANDAUQPDNH-UHFFFAOYSA-N 0 2 209.165 0.301 50 5 BCBALN O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000014608549 344523289 /nfs/dbraw/zinc/52/32/89/344523289.db2.gz ADUFTMJBLYUADS-UHFFFAOYSA-N 0 2 207.145 0.938 50 5 BCBALN Cc1cc(=O)n2ccc([N+](=O)[O-])c(O)c2n1 ZINC000000300826 344682811 /nfs/dbraw/zinc/68/28/11/344682811.db2.gz YACWMJDBGIHQCH-UHFFFAOYSA-N 0 2 221.172 0.617 50 5 BCBALN Cn1ccsc1=NC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000252457261 363264550 /nfs/dbraw/zinc/26/45/50/363264550.db2.gz RTOXAKZXNWDYAR-RITPCOANSA-N 0 2 227.245 0.179 50 5 BCBALN Cn1ccsc1=NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000252457261 363264555 /nfs/dbraw/zinc/26/45/55/363264555.db2.gz RTOXAKZXNWDYAR-RITPCOANSA-N 0 2 227.245 0.179 50 5 BCBALN O=c1cc2ncc(-n3cc([N+](=O)[O-])cn3)cn2[nH]1 ZINC000000054925 344097704 /nfs/dbraw/zinc/09/77/04/344097704.db2.gz TYLYXKJAVLSNFG-UHFFFAOYSA-N 0 2 246.186 0.117 50 5 BCBALN CC1(C)O[C@H](C[N+](=O)[O-])[C@H](C[N+](=O)[O-])O1 ZINC000098174839 188149510 /nfs/dbraw/zinc/14/95/10/188149510.db2.gz JIAVUKRQLADEDA-OLQVQODUSA-N 0 2 220.181 0.060 50 5 BCBALN Cc1cc2nc3c(=O)[nH]c(=O)nc-3[nH]c2cc1N ZINC000003189438 178304132 /nfs/dbraw/zinc/30/41/32/178304132.db2.gz PYQIUKUGUHARRB-UHFFFAOYSA-N 0 2 243.226 0.463 50 5 BCBALN O=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)N1 ZINC000100253436 191062711 /nfs/dbraw/zinc/06/27/11/191062711.db2.gz BDFAXSQHSAMCFA-UTCJRWHESA-N 0 2 249.182 0.481 50 5 BCBALN O=C1CN[C@H](c2ccc([N+](=O)[O-])cc2)ON1 ZINC000038773168 372762892 /nfs/dbraw/zinc/76/28/92/372762892.db2.gz CRAQJJSMRXCMKX-VIFPVBQESA-N 0 2 223.188 0.244 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000052555089 182083927 /nfs/dbraw/zinc/08/39/27/182083927.db2.gz MDAXYSKDHYPNTG-RCOVLWMOSA-N 0 2 246.226 0.589 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1CC1[N+](=O)[O-] ZINC000052555089 182083933 /nfs/dbraw/zinc/08/39/33/182083933.db2.gz MDAXYSKDHYPNTG-RCOVLWMOSA-N 0 2 246.226 0.589 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000047238461 182084326 /nfs/dbraw/zinc/08/43/26/182084326.db2.gz MDAXYSKDHYPNTG-IMTBSYHQSA-N 0 2 246.226 0.589 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1CC1[N+](=O)[O-] ZINC000047238461 182084328 /nfs/dbraw/zinc/08/43/28/182084328.db2.gz MDAXYSKDHYPNTG-IMTBSYHQSA-N 0 2 246.226 0.589 50 5 BCBALN COc1ccc(NS(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000004371745 175153273 /nfs/dbraw/zinc/15/32/73/175153273.db2.gz KKILLYGTLSJTBU-UHFFFAOYSA-N 0 2 246.244 0.975 50 5 BCBALN C[C@@]([NH3+])(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000071773835 176511711 /nfs/dbraw/zinc/51/17/11/176511711.db2.gz BNAMVZKDPUIYLG-SNVBAGLBSA-N 0 2 240.215 0.645 50 5 BCBALN O=C1CN[C@@H](c2ccc([N+](=O)[O-])cc2)ON1 ZINC000038773166 372763285 /nfs/dbraw/zinc/76/32/85/372763285.db2.gz CRAQJJSMRXCMKX-SECBINFHSA-N 0 2 223.188 0.244 50 5 BCBALN CS(=O)(=O)Nc1cccnc1[N+](=O)[O-] ZINC000196212192 385505661 /nfs/dbraw/zinc/50/56/61/385505661.db2.gz MUHOSHAETPYMIB-UHFFFAOYSA-N 0 2 217.206 0.361 50 5 BCBALN Cn1c2ccccc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000001698103 351029840 /nfs/dbraw/zinc/02/98/40/351029840.db2.gz VPPVXLHZEZARQZ-UHFFFAOYSA-N 0 2 227.223 0.727 50 5 BCBALN Cn1ccsc1=NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000252457260 363264766 /nfs/dbraw/zinc/26/47/66/363264766.db2.gz RTOXAKZXNWDYAR-PHDIDXHHSA-N 0 2 227.245 0.179 50 5 BCBALN Cn1ccsc1=NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000252457260 363264771 /nfs/dbraw/zinc/26/47/71/363264771.db2.gz RTOXAKZXNWDYAR-PHDIDXHHSA-N 0 2 227.245 0.179 50 5 BCBALN O=c1[nH]nc(CCNc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000079047789 371177539 /nfs/dbraw/zinc/17/75/39/371177539.db2.gz JHJLUPOBXHTDBN-UHFFFAOYSA-N 0 2 249.230 0.661 50 5 BCBALN COc1cc([N+](=O)[O-])cc(-c2nn[nH]n2)c1O ZINC000013913985 175017908 /nfs/dbraw/zinc/01/79/08/175017908.db2.gz QGSDWYYWVGDZDH-UHFFFAOYSA-N 0 2 237.175 0.489 50 5 BCBALN Nc1ccc2nc3c(=O)[nH]c(=O)nc-3[nH]c2c1 ZINC000000323210 342683290 /nfs/dbraw/zinc/68/32/90/342683290.db2.gz JCLWDYJJLLQWQS-UHFFFAOYSA-N 0 2 229.199 0.154 50 5 BCBALN Cc1cc(C)n2[nH]c(=O)c([N+](=O)[O-])c2n1 ZINC000000049631 344060435 /nfs/dbraw/zinc/06/04/35/344060435.db2.gz XMTWAYDEJOPLRC-UHFFFAOYSA-N 0 2 208.177 0.960 50 5 BCBALN O=c1cc2ncc(-c3n[nH]cc3[N+](=O)[O-])cn2[nH]1 ZINC000013114031 371007330 /nfs/dbraw/zinc/00/73/30/371007330.db2.gz GRYUIUOQDGXQLC-UHFFFAOYSA-N 0 2 246.186 0.321 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000052555087 182084067 /nfs/dbraw/zinc/08/40/67/182084067.db2.gz MDAXYSKDHYPNTG-MUWHJKNJSA-N 0 2 246.226 0.589 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H]1CC1[N+](=O)[O-] ZINC000052555087 182084070 /nfs/dbraw/zinc/08/40/70/182084070.db2.gz MDAXYSKDHYPNTG-MUWHJKNJSA-N 0 2 246.226 0.589 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000047238459 182084570 /nfs/dbraw/zinc/08/45/70/182084570.db2.gz MDAXYSKDHYPNTG-HZGVNTEJSA-N 0 2 246.226 0.589 50 5 BCBALN O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H]1CC1[N+](=O)[O-] ZINC000047238459 182084572 /nfs/dbraw/zinc/08/45/72/182084572.db2.gz MDAXYSKDHYPNTG-HZGVNTEJSA-N 0 2 246.226 0.589 50 5 BCBALN O=C(NCCO)c1ccc([N+](=O)[O-])c(O)c1 ZINC000123254372 182193906 /nfs/dbraw/zinc/19/39/06/182193906.db2.gz XUHNWRJHUMUVHQ-UHFFFAOYSA-N 0 2 226.188 0.023 50 5 BCBALN