{"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": "CHEMBL164757", "molecule_hierarchy": {"active_chembl_id": "CHEMBL164757", "molecule_chembl_id": "CHEMBL164757", "parent_chembl_id": "CHEMBL164757"}, "molecule_properties": {"alogp": "3.79", "aromatic_rings": 3, "full_molformula": "C17H13N3", "full_mwt": "259.31", "hba": 3, "hbd": 0, "heavy_atoms": 20, "mw_freebase": "259.31", "np_likeness_score": "-0.94", "num_ro5_violations": 0, "psa": "49.57", "qed_weighted": "0.67", "ro3_pass": "N", "rtb": 1}, "molecule_structures": {"canonical_smiles": "Cc1cc2c(-c3ccccc3)ncnc2c(C#N)c1C", "molfile": "\n     RDKit          2D\n\n 20 22  0  0  0  0  0  0  0  0999 V2000\n    0.9750   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4542   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9750   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4917   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4542   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0625   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0625   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4500   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4500   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4917   -2.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0167   -2.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0167   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4917   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5833   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5833   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9667   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0042   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0042   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9667   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4917   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  2  0\n  3  1  1  0\n  4  1  1  0\n  5  1  2  0\n  6  7  2  0\n  7  5  1  0\n  8  2  1  0\n  9  8  3  0\n 10  3  1  0\n 11  4  2  0\n 12 11  1  0\n 13  4  1  0\n 14  6  1  0\n 15  7  1  0\n 16 13  2  0\n 17 13  1  0\n 18 17  2  0\n 19 16  1  0\n 20 18  1  0\n  2  6  1  0\n 12 10  2  0\n 19 20  2  0\nM  END\n> <chembl_id>\nCHEMBL164757\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H13N3/c1-11-8-14-16(13-6-4-3-5-7-13)19-10-20-17(14)15(9-18)12(11)2/h3-8,10H,1-2H3", "standard_inchi_key": "CYAJMMSDAIRRIM-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}