{"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": "CHEMBL2010816", "molecule_hierarchy": {"active_chembl_id": "CHEMBL2010816", "molecule_chembl_id": "CHEMBL2010816", "parent_chembl_id": "CHEMBL2010816"}, "molecule_properties": {"alogp": "4.49", "aromatic_rings": 3, "full_molformula": "C17H13F3N4O2", "full_mwt": "362.31", "hba": 6, "hbd": 2, "heavy_atoms": 26, "mw_freebase": "362.31", "np_likeness_score": "-0.95", "num_ro5_violations": 0, "psa": "82.29", "qed_weighted": "0.70", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1", "molfile": "\n     RDKit          2D\n\n 26 28  0  0  0  0  0  0  0  0999 V2000\n    2.4402  -20.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4391  -21.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1539  -21.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8703  -21.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8675  -20.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1521  -20.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5804  -20.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5773  -19.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2920  -18.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2892  -18.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5726  -17.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8574  -18.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8637  -18.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5684  -16.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2811  -16.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9940  -16.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7061  -16.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7024  -15.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.9805  -15.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2713  -15.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4225  -16.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7243  -21.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0101  -21.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2953  -21.8756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0108  -20.6387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2917  -21.0500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n 12 13  2  0\n 13  8  1  0\n  1  2  2  0\n 11 14  1  0\n  5  7  1  0\n 14 15  1  0\n  3  4  2  0\n 15 16  2  0\n  7  8  1  0\n 16 17  1  0\n 17 18  2  0\n  8  9  2  0\n 18 19  1  0\n  4  5  1  0\n 19 20  2  0\n 20 15  1  0\n  9 10  1  0\n 17 21  1  0\n  2  3  1  0\n  2 22  1  0\n 10 11  2  0\n 22 23  1  0\n  5  6  2  0\n 23 24  1  0\n 11 12  1  0\n 23 25  1  0\n  6  1  1  0\n 23 26  1  0\nM  END\n> <chembl_id>\nCHEMBL2010816\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H13F3N4O2/c18-17(19,20)26-14-7-5-13(6-8-14)25-12-3-1-11(2-4-12)23-16-10-22-9-15(21)24-16/h1-10H,(H3,21,23,24)", "standard_inchi_key": "YBPKUYHMTYRITD-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}