{"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": "CHEMBL1597103", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1597103", "molecule_chembl_id": "CHEMBL1597103", "parent_chembl_id": "CHEMBL1597103"}, "molecule_properties": {"alogp": "2.68", "aromatic_rings": 3, "full_molformula": "C15H15N3O", "full_mwt": "253.31", "hba": 4, "hbd": 1, "heavy_atoms": 19, "mw_freebase": "253.31", "np_likeness_score": "-1.06", "num_ro5_violations": 0, "psa": "53.07", "qed_weighted": "0.78", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "COc1ccc2c(c1)nc(N)n2Cc1ccccc1", "molfile": "\n     RDKit          2D\n\n 19 21  0  0  0  0  0  0  0  0999 V2000\n    3.6967    0.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7687   -0.6690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7687    0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5412   -0.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5533   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5533    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2838   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2678    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2678   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5138   -1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9823    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9823   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2932   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5482   -2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8452   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3551   -2.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6522   -1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9072   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6967    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1 11  1  0\n  1 19  1  0\n  2  5  1  0\n  2  7  1  0\n  2 10  1  0\n  3  6  1  0\n  3  7  2  0\n  4  7  1  0\n  5  6  1  0\n  5  9  2  0\n  6  8  2  0\n  8 11  1  0\n  9 12  1  0\n 10 13  1  0\n 11 12  2  0\n 13 14  2  0\n 13 15  1  0\n 14 16  1  0\n 15 17  2  0\n 16 18  2  0\n 17 18  1  0\nM  END\n> <chembl_id>\nCHEMBL1597103\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C15H15N3O/c1-19-12-7-8-14-13(9-12)17-15(16)18(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,17)", "standard_inchi_key": "WYNXIKPFBBSWFR-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}