smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc2nc(/C=C\c3ccc([N+](=O)[O-])c(O)c3)oc2c1 ZINC000550007137 315113697 /nfs/dbraw/zinc/11/36/97/315113697.db2.gz MHOOKWPBRCXSEB-KXFIGUGUSA-N -1 2 326.264 3.310 10 5 EGBELM O=C([O-])c1ccc2nc(/C=C\c3ccc(O)c([N+](=O)[O-])c3)oc2c1 ZINC000439268200 309829964 /nfs/dbraw/zinc/82/99/64/309829964.db2.gz DQKYVMGMVZBTRI-KXFIGUGUSA-N -1 2 326.264 3.310 10 5 EGBELM O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1cc(F)cc(F)c1O ZINC001152455530 1379936741 /nfs/dbraw/zinc/93/67/41/1379936741.db2.gz MWMDUSUDWPXQNG-UHFFFAOYSA-N -1 2 344.657 3.190 10 5 EGBELM O=C([O-])c1ccc2nc(/C=C/c3ccc(O)c([N+](=O)[O-])c3)oc2c1 ZINC000439268201 309829945 /nfs/dbraw/zinc/82/99/45/309829945.db2.gz DQKYVMGMVZBTRI-QHHAFSJGSA-N -1 2 326.264 3.310 10 5 EGBELM O=C(Nc1cc(Cl)cc([N+](=O)[O-])c1[O-])c1c(O)cc(F)cc1F ZINC000611484541 460374722 /nfs/dbraw/zinc/37/47/22/460374722.db2.gz TVZQLENPUSVPLS-UHFFFAOYSA-N -1 2 344.657 3.190 10 5 EGBELM O=[N+]([O-])c1cccc(-c2nc(C[NH2+]Cc3ncccc3O)cs2)c1 ZINC000355287623 166154792 /nfs/dbraw/zinc/15/47/92/166154792.db2.gz HNVBAUCPQYFXDE-UHFFFAOYSA-N -1 2 342.380 3.109 10 5 EGBELM O=C(Nc1cc(F)cc(Cl)c1[O-])c1cc(O)ccc1[N+](=O)[O-] ZINC000354758212 166024224 /nfs/dbraw/zinc/02/42/24/166024224.db2.gz CTYRTKNKLUERKP-UHFFFAOYSA-N -1 2 326.667 3.051 10 5 EGBELM O=C([O-])c1ccc2nc(/C=C/c3ccc([N+](=O)[O-])c(O)c3)oc2c1 ZINC000550007138 315113780 /nfs/dbraw/zinc/11/37/80/315113780.db2.gz MHOOKWPBRCXSEB-QHHAFSJGSA-N -1 2 326.264 3.310 10 5 EGBELM