{"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":"CHEMBL5790648","molecule_hierarchy":{"active_chembl_id":"CHEMBL5790648","molecule_chembl_id":"CHEMBL5790648","parent_chembl_id":"CHEMBL5790648"},"molecule_properties":{"alogp":"3.82","aromatic_rings":3,"full_molformula":"C21H19ClFN5O3","full_mwt":"443.87","hba":7,"hbd":1,"heavy_atoms":31,"mw_freebase":"443.87","np_likeness_score":"-1.05","num_ro5_violations":0,"psa":"79.82","qed_weighted":"0.66","ro3_pass":"N","rtb":4},"molecule_structures":{"canonical_smiles":"COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O","molfile":"BDBM504411\n RDKit 2D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0046 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9486 -8.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7829 -9.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6261 -11.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8389 -8.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3037 -6.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9955 -4.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 2 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 1 0\n 15 17 2 0\n 17 18 1 0\n 9 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 26 28 1 0\n 24 29 1 0\n 29 30 1 0\n 30 31 2 0\n 21 3 1 0\n 30 22 1 0\n 19 5 1 0\n 28 24 1 0\n 17 11 1 0\nM END\n> \nCHEMBL5790648\n\n> \nNone","standard_inchi":"InChI=1S/C21H19ClFN5O3/c1-27-8-21(9-27)10-28(20(29)31-21)16-6-12-15(7-17(16)30-2)24-11-25-19(12)26-14-5-3-4-13(22)18(14)23/h3-7,11H,8-10H2,1-2H3,(H,24,25,26)","standard_inchi_key":"DZHGHOYCGHZFFE-UHFFFAOYSA-N"},"molecule_synonyms":[],"molecule_type":null,"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}