{"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": "CHEMBL3439967", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3439967", "molecule_chembl_id": "CHEMBL3439967", "parent_chembl_id": "CHEMBL3439967"}, "molecule_properties": {"alogp": "2.17", "aromatic_rings": 2, "full_molformula": "C17H17ClN2O4S", "full_mwt": "380.85", "hba": 5, "hbd": 0, "heavy_atoms": 25, "mw_freebase": "380.85", "np_likeness_score": "-2.07", "num_ro5_violations": 0, "psa": "76.45", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "O=C(Cn1cccc(S(=O)(=O)N2CCCC2)c1=O)c1ccccc1Cl", "molfile": "\n     RDKit          2D\n\n 25 27  0  0  0  0  0  0  0  0999 V2000\n    2.3383   -1.3500    0.0000 Cl  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    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   -1.2990   -0.7500    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   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0351   -3.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3070   -5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0079   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0080   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3070   -8.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6060   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6060   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6452   -5.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9058   -8.2507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.9448   -7.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9056   -7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9068   -9.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6938  -10.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1583  -12.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.6583  -12.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.1209  -10.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  2  3  2  0\n  3  4  1  0\n  4  5  2  0\n  5  6  1  0\n  6  7  2  0\n  7  2  1  0\n  7  8  1  0\n  8  9  2  0\n  8 10  1  0\n 10 11  1  0\n 11 12  1  0\n 12 13  2  0\n 13 14  1  0\n 14 15  2  0\n 15 16  1  0\n 16 11  1  0\n 16 17  2  0\n 15 18  1  0\n 18 19  2  0\n 18 20  2  0\n 18 21  1  0\n 21 22  1  0\n 22 23  1  0\n 23 24  1  0\n 24 25  1  0\n 25 21  1  0\nM  END\n> <chembl_id>\nCHEMBL3439967\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H17ClN2O4S/c18-14-7-2-1-6-13(14)15(21)12-19-9-5-8-16(17(19)22)25(23,24)20-10-3-4-11-20/h1-2,5-9H,3-4,10-12H2", "standard_inchi_key": "IYZXWXVXXQSBLJ-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}