{"atc_classifications": [], "availability_type": null, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": 1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "2.0", "molecule_chembl_id": "CHEMBL3989690", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3989690", "molecule_chembl_id": "CHEMBL3989690", "parent_chembl_id": "CHEMBL3989690"}, "molecule_properties": {"alogp": "4.60", "aromatic_rings": 1, "full_molformula": "C17H23Cl2NO", "full_mwt": "328.28", "hba": 2, "hbd": 0, "heavy_atoms": 21, "mw_freebase": "328.28", "np_likeness_score": "-0.05", "num_ro5_violations": 0, "psa": "12.47", "qed_weighted": "0.80", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C", "molfile": "\n     RDKit          2D\n\n 24 26  0  0  0  0  0  0  0  0999 V2000\n    0.2499    0.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8105   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7393   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8775   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3613   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3896   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4900   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1303   -1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1727    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6206    0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2132   -0.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0811   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2690   -1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0112   -2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8233   -2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2893   -1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1143   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5261   -2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1129   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2879   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8761   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5247   -4.0258    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    1.8747   -4.0241    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    1.5778   -1.5336    0.0000 H   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  1  0\n  5  6  1  0\n  6  1  1  0\n  8  7  1  0\n  7  2  1  0\n  6  8  1  0\n  1  9  1  0\n  2 10  1  1\n  6 11  1  6\n  5 12  1  0\n 12 13  1  0\n 13 14  1  0\n 14 15  1  0\n  4 16  1  6\n 16 17  1  0\n 16 21  2  0\n 17 18  2  0\n 18 19  1  0\n 19 20  2  0\n 20 21  1  0\n 19 22  1  0\n 20 23  1  0\n  5 24  1  6\nM  END\n> <chembl_id>\nCHEMBL3989690\n\n> <chembl_pref_name>\nTESOFENSINE", "standard_inchi": "InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1", "standard_inchi_key": "VCVWXKKWDOJNIT-ZOMKSWQUSA-N"}, "molecule_synonyms": [{"molecule_synonym": "NS 2330", "syn_type": "RESEARCH_CODE", "synonyms": "NS 2330"}, {"molecule_synonym": "NS-2330", "syn_type": "RESEARCH_CODE", "synonyms": "NS-2330"}, {"molecule_synonym": "Ns2330", "syn_type": "OTHER", "synonyms": "NS2330"}, {"molecule_synonym": "Tesofensina", "syn_type": "INN_SPANISH", "synonyms": "TESOFENSINA"}, {"molecule_synonym": "Tesofensine", "syn_type": "INN", "synonyms": "TESOFENSINE"}, {"molecule_synonym": "Tesofensine", "syn_type": "MERCK_INDEX", "synonyms": "TESOFENSINE"}, {"molecule_synonym": "Tesofensine", "syn_type": "OTHER", "synonyms": "TESOFENSINE"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": false, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "TESOFENSINE", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": "-fensine", "usan_stem_definition": "norepinephrine, serotonin, dopamine, reuptake inhibitor", "usan_substem": "-fensine", "usan_year": null, "veterinary": 0, "withdrawn_flag": false}