{"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": "CHEMBL1328455", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1328455", "molecule_chembl_id": "CHEMBL1328455", "parent_chembl_id": "CHEMBL1328455"}, "molecule_properties": {"alogp": "4.28", "aromatic_rings": 3, "full_molformula": "C16H12BrFN2O2S", "full_mwt": "395.25", "hba": 4, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "395.25", "np_likeness_score": "-2.65", "num_ro5_violations": 0, "psa": "55.13", "qed_weighted": "0.70", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "O=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccc(Br)o1", "molfile": "\n     RDKit          2D\n\n 23 25  0  0  0  0  0  0  0  0999 V2000\n   -7.6630    5.2305    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0712    6.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9521    7.2742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.2904    5.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.8223    6.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2107    5.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1078    5.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6587    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1618    6.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9644    5.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.5368    5.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.8223    5.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.8782    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6467    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.8425    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4973    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.6230    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6789    5.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4672    6.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.4300    4.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3934    5.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3178    5.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8027    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1 15  1  0\n  2  8  1  0\n  2 13  1  0\n  3 19  1  0\n  4 11  1  0\n  4 15  1  0\n  5 12  2  0\n  6  8  2  0\n  6 10  1  0\n  7 12  1  0\n  7 21  1  0\n  8  9  1  0\n  9 14  2  0\n  9 16  1  0\n 10 13  2  0\n 10 18  1  0\n 11 12  1  0\n 11 17  2  0\n 14 19  1  0\n 15 20  2  0\n 16 22  2  0\n 17 20  1  0\n 18 21  1  0\n 19 23  2  0\n 22 23  1  0\nM  END\n> <chembl_id>\nCHEMBL1328455\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C16H12BrFN2O2S/c17-14-5-4-13(22-14)15(21)19-7-6-12-9-23-16(20-12)10-2-1-3-11(18)8-10/h1-5,8-9H,6-7H2,(H,19,21)", "standard_inchi_key": "DRDGAKFCORUZED-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}