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-])c1cc(Cc2cc([N+](=O)[O-])c3cccnc3c2O)c([O-])c2ncccc12 ZINC000001717575 560184339 /nfs/dbraw/zinc/18/43/39/560184339.db2.gz IDLYRQLIMDZRHY-UHFFFAOYSA-N -1 2 392.327 3.601 40 5 in-vitro GHBBLM