smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)C(C)(C)O ZINC000038847199 717126734 /nfs/dbraw/zinc/12/67/34/717126734.db2.gz JUNWPSWVBFLVSM-NJWHRBBNSA-N 0 0 331.365 -1.200 1 5 EABFRN