smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N=C([S-])NC(=O)C1=CNCCCCCCNC=C1C(=O)NC(=S)NC1=O ZINC000020808101 558416221 /nfs/dbraw/zinc/41/62/21/558416221.db2.gz KJOKNQTWEHYMMF-UHFFFAOYSA-N -1 2 424.508 -1.444 50 10 HACALM O=C1NC(=S)N=C([O-])C1=CNCCCCCCNC=C1C(=O)NC(=S)NC1=O ZINC000020808101 558416215 /nfs/dbraw/zinc/41/62/15/558416215.db2.gz KJOKNQTWEHYMMF-UHFFFAOYSA-N -1 2 424.508 -1.444 50 10 HACALM