{"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": "CHEMBL1380499", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1380499", "molecule_chembl_id": "CHEMBL1380499", "parent_chembl_id": "CHEMBL1380499"}, "molecule_properties": {"alogp": "0.78", "aromatic_rings": 3, "full_molformula": "C13H13BrN6O2S", "full_mwt": "397.26", "hba": 9, "hbd": 0, "heavy_atoms": 23, "mw_freebase": "397.26", "np_likeness_score": "-1.88", "num_ro5_violations": 0, "psa": "87.60", "qed_weighted": "0.37", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O", "molfile": "\n     RDKit          2D\n\n 23 25  0  0  0  0  0  0  0  0999 V2000\n    0.0028   -0.0040    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0041    2.4042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8118    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2408   -0.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3127    0.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8118   -0.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5263    0.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3127   -0.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0660    3.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3631    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0974    0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0974   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8118    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8278   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5263   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0578    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8118   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2408    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2508    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8111    2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.8730    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1701    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4250    2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1 14  1  0\n  2 19  1  0\n  2 20  1  0\n  3 13  2  0\n  4 15  2  0\n  5 11  1  0\n  5 14  1  0\n  5 16  1  0\n  6 12  1  0\n  6 15  1  0\n  6 17  1  0\n  7 13  1  0\n  7 15  1  0\n  7 18  1  0\n  8 12  1  0\n  8 14  2  0\n  9 20  2  0\n  9 21  1  0\n 10 20  1  0\n 10 22  2  0\n 11 12  2  0\n 11 13  1  0\n 16 19  1  0\n 21 23  2  0\n 22 23  1  0\nM  END\n> <chembl_id>\nCHEMBL1380499\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C13H13BrN6O2S/c1-18-9-8(10(21)19(2)13(18)22)20(11(14)17-9)6-7-23-12-15-4-3-5-16-12/h3-5H,6-7H2,1-2H3", "standard_inchi_key": "FMCLRLBGHRLAME-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}