{"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": "CHEMBL4582171", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4582171", "molecule_chembl_id": "CHEMBL4582171", "parent_chembl_id": "CHEMBL4582171"}, "molecule_properties": {"alogp": "3.16", "aromatic_rings": 4, "full_molformula": "C22H20ClN5O3S", "full_mwt": "469.95", "hba": 8, "hbd": 1, "heavy_atoms": 32, "mw_freebase": "469.95", "np_likeness_score": "-1.98", "num_ro5_violations": 0, "psa": "90.52", "qed_weighted": "0.40", "ro3_pass": "N", "rtb": 8}, "molecule_structures": {"canonical_smiles": "COc1ccc(CNC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1", "molfile": "\n RDKit 2D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2917 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9971 -3.0138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2632 -9.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0872 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2606 -2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3513 -1.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1146 -2.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6154 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3802 -3.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8801 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3507 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8506 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6153 -2.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1160 -2.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7263 -3.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 3\n 1 3 1 0\n 3 4 1 0\n 4 5 2 3\n 5 6 1 0\n 6 7 2 3\n 7 1 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 10 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 12 2 0\n 15 16 1 0\n 3 17 1 0\n 17 18 1 0\n 18 2 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 20 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 24 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 26 2 0\n 29 30 1 0\n 30 31 1 0\n 17 32 2 0\nM END\n> \nCHEMBL4582171\n\n> \nNone", "standard_inchi": "InChI=1S/C22H20ClN5O3S/c1-31-18-8-4-15(5-9-18)12-25-19(29)13-28-22(30)27-11-10-24-21(20(27)26-28)32-14-16-2-6-17(23)7-3-16/h2-11H,12-14H2,1H3,(H,25,29)", "standard_inchi_key": "LOIRVGVRDWLJLO-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Unknown", "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}