smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1sc2ccccc2c1[O-] 18030817 166335072 /nfs/dbraw/zinc/33/50/72/166335072.db2.gz XQNRBPYRMAXIOB-UHFFFAOYSA-N -1 0 192.239 2.810 50 10 in-vitro AFCARM