{"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": "CHEMBL1308402", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1308402", "molecule_chembl_id": "CHEMBL1308402", "parent_chembl_id": "CHEMBL1308402"}, "molecule_properties": {"alogp": "2.40", "aromatic_rings": 2, "full_molformula": "C17H21N3O5S2", "full_mwt": "411.51", "hba": 7, "hbd": 1, "heavy_atoms": 27, "mw_freebase": "411.51", "np_likeness_score": "-2.11", "num_ro5_violations": 0, "psa": "101.78", "qed_weighted": "0.55", "ro3_pass": "N", "rtb": 7}, "molecule_structures": {"canonical_smiles": "CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCOCC1", "molfile": "\n     RDKit          2D\n\n 27 29  0  0  0  0  0  0  0  0999 V2000\n    1.3819   -0.1977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8579   -1.9202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7944    0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9694   -0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6688    0.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1904    1.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4760    2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0964   -0.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2398   -0.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4760    1.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5253   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8109   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6675    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5253   -1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0470   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6675    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7615    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1928   -1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9543   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2398    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7615    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0470    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8109    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1128   -2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9378   -2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6688   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9543    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  3  2  0\n  1  4  2  0\n  1  8  1  0\n  1 13  1  0\n  2 14  1  0\n  2 24  1  0\n  5 26  1  0\n  5 27  1  0\n  6 10  1  0\n  7 10  2  0\n  8 12  1  0\n  9 11  1  0\n  9 19  1  0\n  9 20  1  0\n 10 17  1  0\n 11 12  1  0\n 11 14  1  0\n 12 23  1  0\n 13 15  2  0\n 13 16  1  0\n 14 18  2  0\n 15 21  1  0\n 16 22  2  0\n 17 21  2  0\n 17 22  1  0\n 18 25  1  0\n 19 26  1  0\n 20 27  1  0\n 24 25  2  0\nM  CHG  2   6  -1  10   1\nM  END\n> <chembl_id>\nCHEMBL1308402\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H21N3O5S2/c1-13(17(16-3-2-12-26-16)19-8-10-25-11-9-19)18-27(23,24)15-6-4-14(5-7-15)20(21)22/h2-7,12-13,17-18H,8-11H2,1H3", "standard_inchi_key": "OPCAHCFFZFPZLQ-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}