{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL1545657", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1545657", "molecule_chembl_id": "CHEMBL1545657", "parent_chembl_id": "CHEMBL1545657"}, "molecule_properties": {"alogp": "2.58", "aromatic_rings": 3, "full_molformula": "C19H19N3O5S2", "full_mwt": "433.51", "hba": 7, "hbd": 1, "heavy_atoms": 29, "mw_freebase": "433.51", "np_likeness_score": "-2.63", "num_ro5_violations": 0, "psa": "97.83", "qed_weighted": "0.66", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1", "molfile": "\n RDKit 2D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 0.5078 1.0915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7052 -1.7193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2067 0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2223 1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3953 0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7297 3.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6332 -1.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0953 1.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7052 -0.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3953 -1.0519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9203 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4898 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4898 -0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1578 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2203 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7453 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9828 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5078 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2043 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7453 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2043 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9188 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5078 2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7297 1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9203 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9188 -0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0953 3.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1422 2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3477 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0\n 1 4 2 0\n 1 8 1 0\n 1 11 1 0\n 2 12 1 0\n 2 15 1 0\n 5 17 2 0\n 6 27 1 0\n 6 28 1 0\n 7 22 1 0\n 7 29 1 0\n 8 23 1 0\n 8 24 1 0\n 9 13 1 0\n 9 15 2 0\n 10 15 1 0\n 10 17 1 0\n 11 16 2 0\n 11 18 1 0\n 12 13 1 0\n 12 19 2 0\n 13 21 2 0\n 14 16 1 0\n 14 17 1 0\n 14 20 2 0\n 18 25 2 0\n 19 22 1 0\n 20 25 1 0\n 21 26 1 0\n 22 26 2 0\n 23 27 1 0\n 24 28 1 0\nM END\n> \nCHEMBL1545657\n\n> \nNone", "standard_inchi": "InChI=1S/C19H19N3O5S2/c1-26-14-5-6-16-17(12-14)28-19(20-16)21-18(23)13-3-2-4-15(11-13)29(24,25)22-7-9-27-10-8-22/h2-6,11-12H,7-10H2,1H3,(H,20,21,23)", "standard_inchi_key": "GRPFFRUWJFDTTI-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}