{"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": "CHEMBL5026121", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5026121", "molecule_chembl_id": "CHEMBL5026121", "parent_chembl_id": "CHEMBL5026121"}, "molecule_properties": {"alogp": "1.84", "aromatic_rings": 1, "full_molformula": "C17H25N3O3S", "full_mwt": "351.47", "hba": 3, "hbd": 0, "heavy_atoms": 24, "mw_freebase": "351.47", "np_likeness_score": "-1.63", "num_ro5_violations": 0, "psa": "60.93", "qed_weighted": "0.82", "ro3_pass": "N", "rtb": 2}, "molecule_structures": {"canonical_smiles": "CC1CCN(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1", "molfile": "Compound 78950\n     RDKit          2D\n\n 24 26  0  0  0  0  0  0  0  0999 V2000\n    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7457    1.3139   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7576    1.3139   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2902   -0.7457   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3139   -0.7457   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2784   -2.2372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5805    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6278    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3258   -2.2372   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5687   -2.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8707   -0.7339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9418   -0.7339   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6397   -2.9830   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8589   -2.2254   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9536   -2.2254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1491   -2.9711   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1373   -4.4626   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4394   -2.2135   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7296   -2.9593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4275   -0.6984   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0199   -2.2017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7178    0.0592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0080   -0.6866   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2983    0.0710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0\n  1  3  2  0\n  1  4  1  0\n  1  5  1  0\n  4  6  1  0\n  4  7  1  0\n  5  8  2  0\n  5  9  1  0\n  6 10  1  0\n  7 11  1  0\n  8 12  1  0\n  9 13  2  0\n 10 14  1  0\n 12 15  2  0\n 14 16  1  0\n 16 17  2  0\n 16 18  1  0\n 18 19  1  0\n 18 20  1  0\n 19 21  1  0\n 20 22  1  0\n 21 23  1  0\n 23 24  1  0\n 11 14  1  0\n 13 15  1  0\n 22 23  1  0\nM  END\n> <chembl_id>\nCHEMBL5026121\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H25N3O3S/c1-15-7-9-18(10-8-15)17(21)19-11-13-20(14-12-19)24(22,23)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3", "standard_inchi_key": "OCJVDVQCXLTWIP-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}