{"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": "CHEMBL2093173", "molecule_hierarchy": {"active_chembl_id": "CHEMBL2093173", "molecule_chembl_id": "CHEMBL2093173", "parent_chembl_id": "CHEMBL2093173"}, "molecule_properties": {"alogp": "4.85", "aromatic_rings": 3, "full_molformula": "C17H14BrN3O2S2", "full_mwt": "436.36", "hba": 6, "hbd": 1, "heavy_atoms": 25, "mw_freebase": "436.36", "np_likeness_score": "-2.38", "num_ro5_violations": 0, "psa": "64.11", "qed_weighted": "0.44", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "COc1cccc(C(=O)Nc2nnc(SCc3ccc(Br)cc3)s2)c1", "molfile": "\n     RDKit          2D\n\n 25 27  0  0  0  0  0  0  0  0999 V2000\n   11.0330    5.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3494    5.1937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9047    5.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6658    5.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7653    6.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9108    6.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.5370    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3403    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7771    5.5811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   12.3719    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.8417    6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4068    6.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9571    6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.6563    6.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5978    6.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0000    6.1622    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0\n    6.3559    6.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3844    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2105    5.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1763    6.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1861    7.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.6308    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4341    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.9526    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.0976    6.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  1  1  0\n  4  2  1  0\n  5  1  2  0\n  6  5  1  0\n  7  3  1  0\n  8  7  1  0\n  9  4  1  0\n 10  7  2  0\n 11  8  2  0\n 12  9  1  0\n 13 17  2  0\n 14 11  1  0\n 15 12  1  0\n 16 13  1  0\n 17 20  1  0\n 18 19  2  0\n 19 15  1  0\n 20 15  2  0\n 21 14  1  0\n 22  8  1  0\n 23 22  2  0\n 24 23  1  0\n 25 21  1  0\n  6  4  2  0\n 24 14  2  0\n 13 18  1  0\nM  END\n> <chembl_id>\nCHEMBL2093173\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H14BrN3O2S2/c1-23-14-4-2-3-12(9-14)15(22)19-16-20-21-17(25-16)24-10-11-5-7-13(18)8-6-11/h2-9H,10H2,1H3,(H,19,20,22)", "standard_inchi_key": "AGGXTSKHYXMXOV-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}