{"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":"CHEMBL3582305","molecule_hierarchy":{"active_chembl_id":"CHEMBL3582305","molecule_chembl_id":"CHEMBL3582305","parent_chembl_id":"CHEMBL3582305"},"molecule_properties":{"alogp":"2.82","aromatic_rings":5,"full_molformula":"C22H16FN7O","full_mwt":"413.42","hba":7,"hbd":1,"heavy_atoms":31,"mw_freebase":"413.42","np_likeness_score":"-1.87","num_ro5_violations":0,"psa":"97.96","qed_weighted":"0.49","ro3_pass":"N","rtb":4},"molecule_structures":{"canonical_smiles":"CNC(=O)c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F","molfile":"\n RDKit 2D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -8.5007 3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4975 1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0298 0.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0118 2.7954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5577 1.3616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5545 0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7986 -1.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3319 -0.7136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2109 0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9122 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9722 4.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9745 5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4458 7.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9147 7.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9123 6.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4410 4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3891 8.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5926 9.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8592 9.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -12.2386 10.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6477 7.9653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 6 1 0\n 5 4 1 0\n 4 1 2 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 9 5 1 0\n 9 10 1 0\n 1 11 1 0\n 10 12 1 0\n 12 13 2 0\n 13 17 1 0\n 16 14 1 0\n 14 15 2 0\n 15 12 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 21 16 2 0\n 11 22 2 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 26 11 1 0\n 24 27 1 0\n 27 28 2 0\n 27 29 1 0\n 29 30 1 0\n 23 31 1 0\nM END\n> \nCHEMBL3582305\n\n> \nNone","standard_inchi":"InChI=1S/C22H16FN7O/c1-24-21(31)16-6-5-15(11-17(16)23)19-12-26-22-28-27-20(30(22)29-19)10-13-4-7-18-14(9-13)3-2-8-25-18/h2-9,11-12H,10H2,1H3,(H,24,31)","standard_inchi_key":"AXBANCDWRYXEBP-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}