smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCCC[NH2+]CCCCCS 96282269 169183294 /nfs/dbraw/zinc/18/32/94/169183294.db2.gz UEAAWEWNMXIYCA-UHFFFAOYSA-N 1 3 176.329 1.025 1 30 in-vitro ADEFHO