{"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": "CHEMBL3273642", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3273642", "molecule_chembl_id": "CHEMBL3273642", "parent_chembl_id": "CHEMBL3273642"}, "molecule_properties": {"alogp": "0.87", "aromatic_rings": 2, "full_molformula": "C11H11N3O", "full_mwt": "201.23", "hba": 4, "hbd": 1, "heavy_atoms": 15, "mw_freebase": "201.23", "np_likeness_score": "-0.76", "num_ro5_violations": 0, "psa": "60.91", "qed_weighted": "0.78", "ro3_pass": "N", "rtb": 2}, "molecule_structures": {"canonical_smiles": "Nc1ccn(Cc2ccccc2)c(=O)n1", "molfile": "\n     RDKit          2D\n\n 15 16  0  0  0  0  0  0  0  0999 V2000\n   17.4626   -3.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4626   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1746   -5.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.8867   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.8867   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1746   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1746   -2.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   16.7487   -5.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1746   -5.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4602   -6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.7470   -5.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.0331   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.0325   -7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.7521   -7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4631   -7.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  1  6  2  0\n  2  3  1  0\n  3  4  1  0\n  4  5  2  0\n  5  6  1  0\n  6  7  1  0\n  2  8  2  0\n  3  9  1  0\n  9 10  1  0\n 10 11  2  0\n 11 12  1  0\n 12 13  2  0\n 13 14  1  0\n 14 15  2  0\n 15 10  1  0\nM  END\n> <chembl_id>\nCHEMBL3273642\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C11H11N3O/c12-10-6-7-14(11(15)13-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,15)", "standard_inchi_key": "WHSOKGZCVSCOJM-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}