{"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": "CHEMBL3193378", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3193378", "molecule_chembl_id": "CHEMBL3193378", "parent_chembl_id": "CHEMBL3193378"}, "molecule_properties": {"alogp": "3.67", "aromatic_rings": 3, "full_molformula": "C21H19N3O2", "full_mwt": "345.40", "hba": 4, "hbd": 1, "heavy_atoms": 26, "mw_freebase": "345.40", "np_likeness_score": "-1.44", "num_ro5_violations": 0, "psa": "63.58", "qed_weighted": "0.55", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "C/C(=N\\NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1", "molfile": "\n     RDKit          2D\n\n 26 28  0  0  0  0  0  0  0  0999 V2000\n    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2024   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8003   -1.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4990   -0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4004   -2.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2978   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3002   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.4003   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0990   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2955   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3026   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6994   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0048   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6994   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9984   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0969    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9985   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  7  1  0\n  1 17  1  0\n  2 18  2  0\n  3  4  1  0\n  3 15  2  0\n  4 18  1  0\n  5 13  1  0\n  5 23  2  0\n  6  7  1  0\n  6  8  1  0\n  6  9  2  0\n  7 10  2  0\n  8 11  2  0\n  8 12  1  0\n  9 14  1  0\n 10 16  1  0\n 11 19  1  0\n 12 20  2  0\n 13 15  1  0\n 13 21  2  0\n 14 16  2  0\n 15 25  1  0\n 17 18  1  0\n 19 22  2  0\n 20 22  1  0\n 21 24  1  0\n 23 26  1  0\n 24 26  2  0\nM  END\n> <chembl_id>\nCHEMBL3193378\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C21H19N3O2/c1-16(19-12-7-8-14-22-19)23-24-21(25)15-26-20-13-6-5-11-18(20)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,24,25)/b23-16+", "standard_inchi_key": "VKABLMHTJPKPGN-XQNSMLJCSA-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}