smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)C[N-]S(=O)(=O)c3c(C)noc3C)CC2)c1 ZINC000514389438 1066206647 /nfs/dbraw/zinc/20/66/47/1066206647.db2.gz GTYACRGPLOMBFR-UHFFFAOYSA-N -1 3 506.584 -0.049 20 0 KBADHM