{"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": "CHEMBL1482208", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1482208", "molecule_chembl_id": "CHEMBL1482208", "parent_chembl_id": "CHEMBL1482208"}, "molecule_properties": {"alogp": "0.43", "aromatic_rings": 1, "full_molformula": "C8H11N3O4S", "full_mwt": "245.26", "hba": 5, "hbd": 1, "heavy_atoms": 16, "mw_freebase": "245.26", "np_likeness_score": "-2.27", "num_ro5_violations": 0, "psa": "106.54", "qed_weighted": "0.47", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "CN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1", "molfile": "\n     RDKit          2D\n\n 16 16  0  0  0  0  0  0  0  0999 V2000\n    0.5362   -1.7434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2888   -1.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3612   -1.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8927    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6072    0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5362   -2.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8927    0.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5362    1.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5362   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1782    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1782   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5362    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2507   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2507    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2507   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1782   -2.9809    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  6  1  0\n  1  9  1  0\n  4  7  1  0\n  5  7  2  0\n  6 15  1  0\n  6 16  1  0\n  7 10  1  0\n  8 12  1  0\n  9 11  1  0\n  9 13  2  0\n 10 11  2  0\n 10 12  1  0\n 12 14  2  0\n 13 14  1  0\nM  CHG  2   4  -1   7   1\nM  END\n> <chembl_id>\nCHEMBL1482208\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C8H11N3O4S/c1-10(2)16(14,15)6-3-4-7(9)8(5-6)11(12)13/h3-5H,9H2,1-2H3", "standard_inchi_key": "QUBSAGHTZIZCBS-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}