smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)N=C([O-])C1=CNCCCCCCNC=C1C(=O)NC(=S)NC1=O ZINC000020808101 558416213 /nfs/dbraw/zinc/41/62/13/558416213.db2.gz KJOKNQTWEHYMMF-UHFFFAOYSA-N -2 0 424.508 -1.444 50 10 HACARL