{"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": "CHEMBL4553287", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4553287", "molecule_chembl_id": "CHEMBL4553287", "parent_chembl_id": "CHEMBL4553287"}, "molecule_properties": {"alogp": "1.28", "aromatic_rings": 1, "full_molformula": "C12H17ClN2O", "full_mwt": "240.73", "hba": 3, "hbd": 2, "heavy_atoms": 16, "mw_freebase": "240.73", "np_likeness_score": "-1.18", "num_ro5_violations": 0, "psa": "35.50", "qed_weighted": "0.84", "ro3_pass": "Y", "rtb": 3}, "molecule_structures": {"canonical_smiles": "OCC(c1cccc(Cl)c1)N1CCNCC1", "molfile": "\n     RDKit          2D\n\n 16 17  0  0  0  0  0  0  0  0999 V2000\n   -0.6406    1.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2258    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2266   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0928   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9586   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8250   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8256   -1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9600   -2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9608   -3.0292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    1.0938   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6390   -0.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5054   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3710   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3704   -1.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5040   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6384   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  2  3  1  0\n  3  4  1  0\n  4  5  2  0\n  5  6  1  0\n  6  7  2  0\n  7  8  1  0\n  8  9  1  0\n  8 10  2  0\n  3 11  1  0\n 11 12  1  0\n 12 13  1  0\n 13 14  1  0\n 14 15  1  0\n 15 16  1  0\n 10  4  1  0\n 16 11  1  0\nM  END\n> <chembl_id>\nCHEMBL4553287\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C12H17ClN2O/c13-11-3-1-2-10(8-11)12(9-16)15-6-4-14-5-7-15/h1-3,8,12,14,16H,4-7,9H2", "standard_inchi_key": "YJTOJOVMCKDLHS-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Unknown", "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}