{"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": "CHEMBL1327228", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1327228", "molecule_chembl_id": "CHEMBL1327228", "parent_chembl_id": "CHEMBL1327228"}, "molecule_properties": {"alogp": "3.47", "aromatic_rings": 3, "full_molformula": "C19H17N5O7S", "full_mwt": "459.44", "hba": 9, "hbd": 1, "heavy_atoms": 32, "mw_freebase": "459.44", "np_likeness_score": "-1.91", "num_ro5_violations": 0, "psa": "167.46", "qed_weighted": "0.39", "ro3_pass": "N", "rtb": 8}, "molecule_structures": {"canonical_smiles": "CCOc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)nn1", "molfile": "\n RDKit 2D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -2.7942 2.8215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2067 2.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3817 3.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3665 3.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6521 1.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5086 5.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9376 5.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0797 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0797 2.4090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6521 2.8215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2231 5.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3652 -1.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3652 -2.1285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5086 3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9376 3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2231 4.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9376 4.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2231 2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5086 4.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0797 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0797 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6521 4.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3652 1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7942 1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0797 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3652 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7942 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7942 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0797 -2.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7942 -2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7942 -3.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7942 -4.6035 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 9 1 0\n 1 14 1 0\n 4 10 1 0\n 5 10 2 0\n 6 11 1 0\n 7 11 2 0\n 8 29 1 0\n 8 31 1 0\n 9 20 1 0\n 10 15 1 0\n 11 16 1 0\n 12 13 2 0\n 12 25 1 0\n 13 29 1 0\n 14 18 2 0\n 14 19 1 0\n 15 17 2 0\n 15 18 1 0\n 16 17 1 0\n 16 19 2 0\n 17 22 1 0\n 20 23 2 0\n 20 24 1 0\n 21 25 1 0\n 21 26 2 0\n 21 27 1 0\n 23 26 1 0\n 24 27 2 0\n 25 28 2 0\n 28 30 1 0\n 29 30 2 0\n 31 32 1 0\nM CHG 4 4 -1 6 -1 10 1 11 1\nM END\n> \nCHEMBL1327228\n\n> \nNone", "standard_inchi": "InChI=1S/C19H17N5O7S/c1-3-31-19-9-8-16(20-21-19)13-4-6-14(7-5-13)22-32(29,30)15-10-17(23(25)26)12(2)18(11-15)24(27)28/h4-11,22H,3H2,1-2H3", "standard_inchi_key": "IYXYYKICFALYNS-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}