smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=O)c2c(c1O)O[C@@]1(C)O[C@]2(C)C(=O)c2cc(OC)c(O)c(O)c21 ZINC000000590539 560178335 /nfs/dbraw/zinc/17/83/35/560178335.db2.gz PECRJLBPKXQZDC-PMACEKPBSA-N -2 2 402.355 2.327 1 10 in-vitro HECFLL