smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCC[NH+](CCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000017161659 558824586 /nfs/dbraw/zinc/82/45/86/558824586.db2.gz QEOUHOJWMJTMFX-OBGWFSINSA-N 1 2 414.637 8.372 1 10 HKCFLO