{"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":"CHEMBL176582","molecule_hierarchy":{"active_chembl_id":"CHEMBL176582","molecule_chembl_id":"CHEMBL176582","parent_chembl_id":"CHEMBL176582"},"molecule_properties":{"alogp":"4.02","aromatic_rings":4,"full_molformula":"C16H12BrN5","full_mwt":"354.21","hba":5,"hbd":1,"heavy_atoms":22,"mw_freebase":"354.21","np_likeness_score":"-1.37","num_ro5_violations":0,"psa":"55.63","qed_weighted":"0.59","ro3_pass":"N","rtb":2},"molecule_structures":{"canonical_smiles":"Cn1cnc2cc3ncnc(Nc4cccc(Br)c4)c3cc21","molfile":"\n     RDKit          2D\n\n 22 25  0  0  0  0  0  0  0  0999 V2000\n    6.0167   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5292   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4042   -5.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9792   -4.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9792   -5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4042   -4.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0667   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5042   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0167   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5042   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0542   -4.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5292   -3.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5292   -5.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0542   -5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0417   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5667   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0917   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6292   -3.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0\n    4.2167   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5667   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0417   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0917   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  5  1  0\n  4  8  2  0\n  5 10  2  0\n  6  4  1  0\n  7  6  1  0\n  8  1  1  0\n  9  1  2  0\n 10  9  1  0\n 11  2  2  0\n 12  2  1  0\n 13  9  1  0\n 14 13  2  0\n 15 12  1  0\n 16 15  1  0\n 17 16  2  0\n 18 17  1  0\n 19  6  1  0\n 20 21  1  0\n 21 15  2  0\n 22 20  2  0\n 11 14  1  0\n  4  5  1  0\n  7  3  2  0\n 17 22  1  0\nM  END\n> <chembl_id>\nCHEMBL176582\n\n> <chembl_pref_name>\nNone","standard_inchi":"InChI=1S/C16H12BrN5/c1-22-9-20-14-7-13-12(6-15(14)22)16(19-8-18-13)21-11-4-2-3-10(17)5-11/h2-9H,1H3,(H,18,19,21)","standard_inchi_key":"LQIKOEJHMCCOSP-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}