smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(Cn2cnc([N+](=O)[O-])n2)nc2[n-]cnn21 ZINC000102467447 409371939 /nfs/dbraw/zinc/37/19/39/409371939.db2.gz ZXFFMAQXLIGULE-UHFFFAOYSA-N 0 0 262.189 -1.034 40 5 CABBRN O=[N+]([O-])C1=NCN([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C1=S ZINC000004879992 170035326 /nfs/dbraw/zinc/03/53/26/170035326.db2.gz SQDMLEZDUJFDJR-TWLZVZROSA-N 0 0 277.258 -1.309 40 5 CABBRN NC(=O)c1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004877530 170035511 /nfs/dbraw/zinc/03/55/11/170035511.db2.gz PQXVZCXWNPQKRM-HFXAWCPLSA-N 0 0 288.216 -2.498 40 5 CABBRN Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-] ZINC000005540777 170110901 /nfs/dbraw/zinc/11/09/01/170110901.db2.gz NGCMLYZVLNLYTA-FJDLHZNMSA-N 0 0 288.216 -2.655 40 5 CABBRN O=[N+]([O-])c1cccn2nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12 ZINC000005575227 170115495 /nfs/dbraw/zinc/11/54/95/170115495.db2.gz SBOSZLXCJJCLKN-JQCXWYLXSA-N 0 0 296.239 -1.209 40 5 CABBRN C[NH+]1CCN(C2=C3C(=O)[N-]ON3[C@H]([N+](=O)[O-])C=C2)CC1 ZINC000216155174 290038223 /nfs/dbraw/zinc/03/82/23/290038223.db2.gz LMCWWUKGIKMYNF-SECBINFHSA-N 0 0 281.272 -1.104 40 5 CABBRN Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-] ZINC000005540779 295366424 /nfs/dbraw/zinc/36/64/24/295366424.db2.gz NGCMLYZVLNLYTA-LENIQADQSA-N 0 0 288.216 -2.655 40 5 CABBRN CC(=O)N[C@H](C[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004759599 526892746 /nfs/dbraw/zinc/89/27/46/526892746.db2.gz GTLVBKOTJMCFBC-WCTZXXKLSA-N 0 0 252.223 -3.157 40 5 CABBRN Cn1c2nc3c(nc[nH]c3=O)nc2c(=O)n(C)c1=O ZINC000000399845 372750097 /nfs/dbraw/zinc/75/00/97/372750097.db2.gz AVDHPOWFUFYJBV-UHFFFAOYSA-N 0 0 260.213 -1.324 40 5 CABBRN O=[N+]([O-])C1=NCN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C1=S ZINC000001713375 373632221 /nfs/dbraw/zinc/63/22/21/373632221.db2.gz SQDMLEZDUJFDJR-RASXUPOOSA-N 0 0 277.258 -1.309 40 5 CABBRN O=c1[nH]c2ccc3[nH]c(=O)c(=O)c(=O)c3c2c(=O)c1=O ZINC000005582647 285199537 /nfs/dbraw/zinc/19/95/37/285199537.db2.gz HKIFGIKOJUHYSV-UHFFFAOYSA-N 0 0 272.172 -2.314 40 5 CABBRN O=c1oc(=O)c2c1c1c(=O)oc(=O)c1c1c(=O)oc(=O)c21 ZINC000001639576 285228094 /nfs/dbraw/zinc/22/80/94/285228094.db2.gz NNYHMCFMPHPHOQ-UHFFFAOYSA-N 0 0 288.123 -1.600 40 5 CABBRN NC(=O)c1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877526 170035785 /nfs/dbraw/zinc/03/57/85/170035785.db2.gz PQXVZCXWNPQKRM-PXMDKTAGSA-N 0 0 288.216 -2.498 40 5 CABBRN O=[N+]([O-])c1cccn2nc([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc12 ZINC000005575224 170115188 /nfs/dbraw/zinc/11/51/88/170115188.db2.gz SBOSZLXCJJCLKN-KDXUFGMBSA-N 0 0 296.239 -1.209 40 5 CABBRN CC(=O)N[C@@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO ZINC000004759590 526843381 /nfs/dbraw/zinc/84/33/81/526843381.db2.gz GTLVBKOTJMCFBC-FKSUSPILSA-N 0 0 252.223 -3.157 40 5 CABBRN [O-][n+]1onc2c3no[n+]([O-])c3c3c(no[n+]3[O-])c21 ZINC000004342438 372769690 /nfs/dbraw/zinc/76/96/90/372769690.db2.gz GTCUMJIKFSPSKS-UHFFFAOYSA-N 0 0 252.102 -1.990 40 5 CABBRN O=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000022066428 374113108 /nfs/dbraw/zinc/11/31/08/374113108.db2.gz GSGNUHMLOMOYQL-DOWZNPNQSA-N 0 0 272.213 -1.632 40 5 CABBRN Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004879887 170035588 /nfs/dbraw/zinc/03/55/88/170035588.db2.gz RXWCGMQQMZNSON-WVBYAZCYSA-N 0 0 260.206 -2.015 40 5 CABBRN O=[N+]([O-])C1=NCN([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C1=S ZINC000004879990 170035634 /nfs/dbraw/zinc/03/56/34/170035634.db2.gz SQDMLEZDUJFDJR-OHKRPGQBSA-N 0 0 277.258 -1.309 40 5 CABBRN NC(=O)c1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877528 170035718 /nfs/dbraw/zinc/03/57/18/170035718.db2.gz PQXVZCXWNPQKRM-HAVMAKPUSA-N 0 0 288.216 -2.498 40 5 CABBRN Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004879884 170035889 /nfs/dbraw/zinc/03/58/89/170035889.db2.gz RXWCGMQQMZNSON-MZEQXDKDSA-N 0 0 260.206 -2.015 40 5 CABBRN Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004879888 170035933 /nfs/dbraw/zinc/03/59/33/170035933.db2.gz RXWCGMQQMZNSON-MXSWDONDSA-N 0 0 260.206 -2.015 40 5 CABBRN O=[N+]([O-])c1cccn2nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12 ZINC000005575229 170115463 /nfs/dbraw/zinc/11/54/63/170115463.db2.gz SBOSZLXCJJCLKN-UYXSQOIJSA-N 0 0 296.239 -1.209 40 5 CABBRN Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004879885 279695407 /nfs/dbraw/zinc/69/54/07/279695407.db2.gz RXWCGMQQMZNSON-PQCXHMBBSA-N 0 0 260.206 -2.015 40 5 CABBRN C[NH+]1CCN(C2=C3C(=O)[N-]ON3[C@@H]([N+](=O)[O-])C=C2)CC1 ZINC000216155214 290037981 /nfs/dbraw/zinc/03/79/81/290037981.db2.gz LMCWWUKGIKMYNF-VIFPVBQESA-N 0 0 281.272 -1.104 40 5 CABBRN O=C(Cn1ccnc1[N+](=O)[O-])N(CCO)CCO ZINC000001570736 373623592 /nfs/dbraw/zinc/62/35/92/373623592.db2.gz KGFGBSRVWKBWIC-UHFFFAOYSA-N 0 0 258.234 -1.396 40 5 CABBRN O=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000022066431 374113115 /nfs/dbraw/zinc/11/31/15/374113115.db2.gz GSGNUHMLOMOYQL-XCWAXFADSA-N 0 0 272.213 -1.632 40 5 CABBRN NC(=O)CCC(CCC(N)=O)(CCC(N)=O)[N+](=O)[O-] ZINC000001857387 169760876 /nfs/dbraw/zinc/76/08/76/169760876.db2.gz LVCNPMHPTHQPPD-UHFFFAOYSA-N 0 0 274.277 -1.202 40 5 CABBRN O=[N+]([O-])C1=NCN([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C1=S ZINC000004879994 170035364 /nfs/dbraw/zinc/03/53/64/170035364.db2.gz SQDMLEZDUJFDJR-RULRNXASSA-N 0 0 277.258 -1.309 40 5 CABBRN O=[N+]([O-])c1cccn2nc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12 ZINC000005575228 170115366 /nfs/dbraw/zinc/11/53/66/170115366.db2.gz SBOSZLXCJJCLKN-KZVJFYERSA-N 0 0 296.239 -1.209 40 5 CABBRN NC(=O)c1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004877531 303338775 /nfs/dbraw/zinc/33/87/75/303338775.db2.gz PQXVZCXWNPQKRM-FULWYAMNSA-N 0 0 288.216 -2.498 40 5 CABBRN CC(=O)N[C@@H](C[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004759597 526843601 /nfs/dbraw/zinc/84/36/01/526843601.db2.gz GTLVBKOTJMCFBC-LXGUWJNJSA-N 0 0 252.223 -3.157 40 5 CABBRN