smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1cn(CCO)nc1[N+](=O)[O-] ZINC000001560999 181308242 /nfs/dbraw/zinc/30/82/42/181308242.db2.gz LOIDMDPCSBUPCZ-UHFFFAOYSA-N 0 0 200.154 -1.118 40 5 BABBRN COCCNC(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000001575042 174322682 /nfs/dbraw/zinc/32/26/82/174322682.db2.gz YKDRHKCETNMLHL-UHFFFAOYSA-N 0 0 229.196 -1.051 40 5 BABBRN O=[N+]([O-])C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000001621863 357025586 /nfs/dbraw/zinc/02/55/86/357025586.db2.gz HOFCJTOUEGMYBT-ARQDHWQXSA-N 0 0 211.170 -3.301 40 5 BABBRN O=[N+]([O-])c1nccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000001868256 187245281 /nfs/dbraw/zinc/24/52/81/187245281.db2.gz GEPYEWPQCQPUJN-VZFHVOOUSA-N 0 0 245.191 -1.597 40 5 BABBRN O=C(Cn1ccnc1[N+](=O)[O-])NCCO ZINC000001873938 182071863 /nfs/dbraw/zinc/07/18/63/182071863.db2.gz WCDWBPCFGJXFJZ-UHFFFAOYSA-N 0 0 214.181 -1.100 40 5 world BABBRN Cn1c([N+](=O)[O-])nc2c1n(C)c(=O)n(C)c2=O ZINC000002532435 180611195 /nfs/dbraw/zinc/61/11/95/180611195.db2.gz BYTUYCJYACKIDG-UHFFFAOYSA-N 0 0 239.191 -1.121 40 5 BABBRN O=[N+]([O-])C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000002545122 182919942 /nfs/dbraw/zinc/91/99/42/182919942.db2.gz HOFCJTOUEGMYBT-KCDKBNATSA-N 0 0 211.170 -3.301 40 5 BABBRN O=[N+]([O-])C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000002545123 371575973 /nfs/dbraw/zinc/57/59/73/371575973.db2.gz HOFCJTOUEGMYBT-DPYQTVNSSA-N 0 0 211.170 -3.301 40 5 BABBRN O=[N+]([O-])C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000002556990 371579816 /nfs/dbraw/zinc/57/98/16/371579816.db2.gz HOFCJTOUEGMYBT-ZXXMMSQZSA-N 0 0 211.170 -3.301 40 5 BABBRN O=[N+]([O-])C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002571407 358737600 /nfs/dbraw/zinc/73/76/00/358737600.db2.gz HOFCJTOUEGMYBT-KVTDHHQDSA-N 0 0 211.170 -3.301 40 5 BABBRN Cn1cnc([N+](=O)[O-])c1S(N)(=O)=O ZINC000004430576 342747975 /nfs/dbraw/zinc/74/79/75/342747975.db2.gz MWZUIMSIQYBGBM-UHFFFAOYSA-N 0 0 206.183 -1.024 40 5 BABBRN O=C1C[C@H](n2nnc([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2 ZINC000004729943 346251498 /nfs/dbraw/zinc/25/14/98/346251498.db2.gz PSCAQUPOJZDZRE-OTWZMJIISA-N 0 0 241.163 -1.163 40 5 BABBRN O=C1C[C@@H](n2nnc([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2 ZINC000004729945 182778154 /nfs/dbraw/zinc/77/81/54/182778154.db2.gz PSCAQUPOJZDZRE-UYFOZJQFSA-N 0 0 241.163 -1.163 40 5 BABBRN O=[N+]([O-])c1nccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877312 384179200 /nfs/dbraw/zinc/17/92/00/384179200.db2.gz GEPYEWPQCQPUJN-WNJXEPBRSA-N 0 0 245.191 -1.597 40 5 BABBRN O=[N+]([O-])c1nccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877314 344751037 /nfs/dbraw/zinc/75/10/37/344751037.db2.gz GEPYEWPQCQPUJN-BDVNFPICSA-N 0 0 245.191 -1.597 40 5 BABBRN O=[N+]([O-])c1nccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004877316 188276240 /nfs/dbraw/zinc/27/62/40/188276240.db2.gz GEPYEWPQCQPUJN-BNHYGAARSA-N 0 0 245.191 -1.597 40 5 BABBRN O=c1[nH]c2nc3[nH]c(=O)[nH]c(=O)c3nc2c(=O)[nH]1 ZINC000005907538 183009644 /nfs/dbraw/zinc/00/96/44/183009644.db2.gz SVDLRKRVMBVGHQ-UHFFFAOYSA-N 0 0 248.158 -2.512 40 5 BABBRN O=c1[n-]c(=O)c([N+](=O)[O-])c(C=C[C@@H](O)CO)[nH]1 ZINC000006021265 344735825 /nfs/dbraw/zinc/73/58/25/344735825.db2.gz QYWWFOLBMKSELS-ROFOPDMZSA-N 0 0 243.175 -1.662 40 5 BABBRN O=c1[n-]c(=O)c([N+](=O)[O-])c(C=C[C@H](O)CO)[nH]1 ZINC000006021270 344735658 /nfs/dbraw/zinc/73/56/58/344735658.db2.gz QYWWFOLBMKSELS-QPHDTYRISA-N 0 0 243.175 -1.662 40 5 BABBRN Cn1c([N+](=O)[O-])nc2c1c(=O)n(C)c(=O)n2C ZINC000015863104 356432304 /nfs/dbraw/zinc/43/23/04/356432304.db2.gz HNQLZWWCPPXHFX-UHFFFAOYSA-N 0 0 239.191 -1.121 40 5 BABBRN C[N+](CCO)(CCO)CCCS(=O)(=O)[O-] ZINC000038647701 384091987 /nfs/dbraw/zinc/09/19/87/384091987.db2.gz HNWMIZPJUCOVQV-UHFFFAOYSA-O 0 0 242.317 -1.305 40 5 BABBRN C[N+](C)(C)CCOC(=O)[C@H](O)[C@H](O)C(=O)[O-] ZINC000071791208 177486549 /nfs/dbraw/zinc/48/65/49/177486549.db2.gz UJQQTVMWQQYQLD-NKWVEPMBSA-O 0 0 236.244 -1.958 40 5 BABBRN C[N+](C)(C)CCOC(=O)[C@@H](O)[C@H](O)C(=O)[O-] ZINC000071791209 177487143 /nfs/dbraw/zinc/48/71/43/177487143.db2.gz UJQQTVMWQQYQLD-BQBZGAKWSA-O 0 0 236.244 -1.958 40 5 BABBRN C[N+](C)(C)CCOC(=O)[C@H](O)[C@@H](O)C(=O)[O-] ZINC000071791210 387113819 /nfs/dbraw/zinc/11/38/19/387113819.db2.gz UJQQTVMWQQYQLD-RNFRBKRXSA-O 0 0 236.244 -1.958 40 5 BABBRN C[N+](C)(C)CCOC(=O)[C@@H](O)[C@@H](O)C(=O)[O-] ZINC000071791211 387113745 /nfs/dbraw/zinc/11/37/45/387113745.db2.gz UJQQTVMWQQYQLD-RQJHMYQMSA-O 0 0 236.244 -1.958 40 5 BABBRN O=[N+]([O-])C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000100656971 182920511 /nfs/dbraw/zinc/92/05/11/182920511.db2.gz HOFCJTOUEGMYBT-KAZBKCHUSA-N 0 0 211.170 -3.301 40 5 BABBRN