smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(c([O-])c1CSC[C@H](NC(C)=O)C(=O)[O-])C(=O)C(CO)=CC2=O ZINC000002013690 560185571 /nfs/dbraw/zinc/18/55/71/560185571.db2.gz XMGJRXDFMZYRQG-LBPRGKRZSA-N -2 1 409.416 0.521 10 30 in-vitro HCEEML