smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCS(=O)(=O)N1CCNCC1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001219678451 1067347783 /nfs/dbraw/zinc/34/77/83/1067347783.db2.gz OQPDUQLBNMDVOF-SECBINFHSA-N -2 3 467.456 -1.069 20 10 JACDHL O=C(NCCS(=O)(=O)N1CCNCC1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001219678452 1067347683 /nfs/dbraw/zinc/34/76/83/1067347683.db2.gz OQPDUQLBNMDVOF-VIFPVBQESA-N -2 3 467.456 -1.069 20 10 JACDHL