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)[N-]C(=S)NC1=O ZINC000020808101 558416224 /nfs/dbraw/zinc/41/62/24/558416224.db2.gz KJOKNQTWEHYMMF-UHFFFAOYSA-N -3 3 424.508 -1.444 50 10 HACAHL O=C1[N-]C(=O)C(=CNc2ccc(O)c(NC=C3C(=O)[N-]C(=O)NC3=O)c2)C(=O)N1 ZINC000096576716 568761412 /nfs/dbraw/zinc/76/14/12/568761412.db2.gz HJNYQVZDNHSCSA-UHFFFAOYSA-N -2 3 400.307 -1.284 50 10 HACAHL