smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c(c1)ccc1[nH+]c3c(ccc4c3CCCC4)cc12 ZINC000022066821 171352012 /nfs/dbraw/zinc/35/20/12/171352012.db2.gz LUBXPQHUZPTKSQ-UHFFFAOYSA-N 1 2 283.374 5.420 10 5 in-vitro CKBELO