{"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":"CHEMBL5746224","molecule_hierarchy":{"active_chembl_id":"CHEMBL5746224","molecule_chembl_id":"CHEMBL5746224","parent_chembl_id":"CHEMBL5746224"},"molecule_properties":{"alogp":"4.59","aromatic_rings":3,"full_molformula":"C22H21ClFN5O2","full_mwt":"441.89","hba":6,"hbd":1,"heavy_atoms":31,"mw_freebase":"441.89","np_likeness_score":"-1.24","num_ro5_violations":0,"psa":"70.59","qed_weighted":"0.64","ro3_pass":"N","rtb":3},"molecule_structures":{"canonical_smiles":"CN1CCC2(CC1)CN(c1ccc3ncnc(Nc4cccc(Cl)c4F)c3c1)C(=O)O2","molfile":"BDBM504410\n RDKit 2D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 3.0000 0.0000 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 C 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 -2.3817 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8083 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0218 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3817 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0218 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8650 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0785 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4488 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6624 -4.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0327 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1895 -2.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9760 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1327 0.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5031 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6599 2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.0302 2.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.2437 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.0869 0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.3004 -0.3445 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7166 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5598 -1.5647 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6056 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3921 -1.0216 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 0.7500 1.2990 0.0000 C 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 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 7 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 2 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 1 0\n 24 26 2 0\n 26 27 1 0\n 18 28 1 0\n 28 29 2 0\n 5 30 1 0\n 30 31 1 0\n 31 2 1 0\n 10 5 1 0\n 29 11 1 0\n 28 14 1 0\n 26 20 1 0\nM END\n> \nCHEMBL5746224\n\n> \nNone","standard_inchi":"InChI=1S/C22H21ClFN5O2/c1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,27)","standard_inchi_key":"PSYAFMNESHTJGR-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}