{"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":"CHEMBL3797911","molecule_hierarchy":{"active_chembl_id":"CHEMBL3797911","molecule_chembl_id":"CHEMBL3797911","parent_chembl_id":"CHEMBL3797911"},"molecule_properties":{"alogp":"3.32","aromatic_rings":5,"full_molformula":"C21H16N6O2","full_mwt":"384.40","hba":8,"hbd":0,"heavy_atoms":29,"mw_freebase":"384.40","np_likeness_score":"-1.35","num_ro5_violations":0,"psa":"87.32","qed_weighted":"0.46","ro3_pass":"N","rtb":5},"molecule_structures":{"canonical_smiles":"COc1ccc2c(OCc3nnc4ncc(-c5ccccc5)nn34)ccnc2c1","molfile":"\n RDKit 2D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -6.2616 6.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7913 8.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3044 8.6693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2563 5.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7320 6.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2072 5.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6769 4.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6715 6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1965 7.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7268 7.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7867 6.1161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3165 7.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8232 7.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3767 6.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5812 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2907 2.9981 0.0000 O 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 -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 N 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 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8942 -1.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9326 -0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 12 1 0\n 11 4 1 0\n 4 1 2 0\n 5 6 2 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 10 5 1 0\n 1 5 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 11 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 23 1 0\n 22 18 1 0\n 22 23 1 0\n 23 24 2 0\n 24 25 1 0\n 25 26 2 0\n 26 27 1 0\n 27 22 2 0\n 25 28 1 0\n 28 29 1 0\nM END\n> \nCHEMBL3797911\n\n> \nNone","standard_inchi":"InChI=1S/C21H16N6O2/c1-28-15-7-8-16-17(11-15)22-10-9-19(16)29-13-20-24-25-21-23-12-18(26-27(20)21)14-5-3-2-4-6-14/h2-12H,13H2,1H3","standard_inchi_key":"DYQKJQPOOQEANS-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}