{"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": "CHEMBL3622444", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3622444", "molecule_chembl_id": "CHEMBL3622444", "parent_chembl_id": "CHEMBL3622444"}, "molecule_properties": {"alogp": "3.67", "aromatic_rings": 3, "full_molformula": "C19H17F3N4O", "full_mwt": "374.37", "hba": 5, "hbd": 1, "heavy_atoms": 27, "mw_freebase": "374.37", "np_likeness_score": "-0.93", "num_ro5_violations": 0, "psa": "63.83", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 2}, "molecule_structures": {"canonical_smiles": "CC(C)(O)c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1", "molfile": "\n RDKit 2D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n -1.9460 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2678 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2678 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9460 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6609 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6609 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6426 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9460 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6426 0.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9460 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0843 1.1566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4601 2.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9547 2.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5530 -2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5470 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8430 -4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1450 -3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1510 -2.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8549 -1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0524 3.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8370 -5.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8741 -6.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8328 -7.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7958 -6.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3129 4.6206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2251 3.2228 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8595 4.3656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5 1 1 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 4 6 1 0\n 5 6 2 0\n 5 9 1 0\n 6 7 1 0\n 7 8 1 0\n 8 10 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 13 9 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 14 1 0\n 3 14 1 0\n 13 20 1 0\n 16 21 1 0\n 21 22 1 0\n 21 23 1 0\n 21 24 1 0\n 20 25 1 0\n 20 26 1 0\n 20 27 1 0\nM END\n> \nCHEMBL3622444\n\n> \nNone", "standard_inchi": "InChI=1S/C19H17F3N4O/c1-18(2,27)14-8-13(9-23-10-14)11-3-5-15-12(7-11)4-6-16-24-25-17(26(15)16)19(20,21)22/h3,5,7-10,27H,4,6H2,1-2H3", "standard_inchi_key": "ZXUXVCTYAMVJCE-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}