smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S)c2ccccc12 20596192 168256792 /nfs/dbraw/zinc/25/67/92/168256792.db2.gz BLVIRJJIFUEJPA-UHFFFAOYSA-N 0 2 190.267 3.137 20 0 in-vitro AGADLN