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-])c1cncc([N+](=O)[O-])c1[O-] 71254820 169355921 /nfs/dbraw/zinc/35/59/21/169355921.db2.gz BFJYTSVHYIMQLP-UHFFFAOYSA-N -2 1 184.107 -0.019 50 5 ABBAML O=c1[n-]cnc([O-])c1[N+](=O)[O-] 8615382 171022209 /nfs/dbraw/zinc/02/22/09/171022209.db2.gz ABTLZAVJDRUDNG-UHFFFAOYSA-N -2 1 157.085 -0.204 50 5 in-vitro ABBAML