{"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": "CHEMBL126177", "molecule_hierarchy": {"active_chembl_id": "CHEMBL126177", "molecule_chembl_id": "CHEMBL126177", "parent_chembl_id": "CHEMBL126177"}, "molecule_properties": {"alogp": "3.92", "aromatic_rings": 3, "full_molformula": "C18H18ClN3O3", "full_mwt": "359.81", "hba": 6, "hbd": 1, "heavy_atoms": 25, "mw_freebase": "359.81", "np_likeness_score": "-0.98", "num_ro5_violations": 0, "psa": "65.50", "qed_weighted": "0.72", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "COc1cc2c(NCc3cccc(Cl)c3)ncnc2c(OC)c1OC", "molfile": "\n     RDKit          2D\n\n 25 27  0  0  0  0  0  0  0  0999 V2000\n    2.9042   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1917   -3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9042   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4792   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6167   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1917   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4792   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3292   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6250   -3.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6125   -0.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3375   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1917   -4.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7625   -3.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3250   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7667   -1.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7417   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4625   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0417   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1750   -0.2917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    5.7542   -1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4667   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0417   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4792   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0500   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7667   -0.7417    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  7  2  0\n  5  1  1  0\n  6  1  2  0\n  7  6  1  0\n  8  5  2  0\n  9  3  1  0\n 10  5  1  0\n 11  8  1  0\n 12  2  1  0\n 13  4  1  0\n 14 10  1  0\n 15  7  1  0\n 16 18  1  0\n 17 16  2  0\n 18 14  1  0\n 19 17  1  0\n 20 22  1  0\n 21 20  2  0\n 22 18  2  0\n 23 12  1  0\n 24 13  1  0\n 25 15  1  0\n  4  2  1  0\n 11  9  2  0\n 21 17  1  0\nM  END\n> <chembl_id>\nCHEMBL126177\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C18H18ClN3O3/c1-23-14-8-13-15(17(25-3)16(14)24-2)21-10-22-18(13)20-9-11-5-4-6-12(19)7-11/h4-8,10H,9H2,1-3H3,(H,20,21,22)", "standard_inchi_key": "ZUPSCXYTJZQJRM-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}