smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN1 ZINC000005133869 560200818 /nfs/dbraw/zinc/20/08/18/560200818.db2.gz GTADQMQBQBOJIO-UHFFFAOYSA-N -2 3 400.476 0.569 10 30 in-vitro HCEEHL CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4C[C@@H]3C[C@H]12 ZINC000306122643 568824856 /nfs/dbraw/zinc/82/48/56/568824856.db2.gz XDVCLKFLRAWGIT-XGKBUVFBSA-N -2 3 414.414 0.121 10 30 HCEEHL CN(C)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4C[C@@H]3C[C@H]12 ZINC000306122643 568824855 /nfs/dbraw/zinc/82/48/55/568824855.db2.gz XDVCLKFLRAWGIT-XGKBUVFBSA-N -2 3 414.414 0.121 10 30 HCEEHL