{"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": "CHEMBL2140412", "molecule_hierarchy": {"active_chembl_id": "CHEMBL2140412", "molecule_chembl_id": "CHEMBL2140412", "parent_chembl_id": "CHEMBL2140412"}, "molecule_properties": {"alogp": "4.87", "aromatic_rings": 3, "full_molformula": "C23H23NO6S", "full_mwt": "441.51", "hba": 7, "hbd": 1, "heavy_atoms": 31, "mw_freebase": "441.51", "np_likeness_score": "-0.95", "num_ro5_violations": 0, "psa": "83.09", "qed_weighted": "0.50", "ro3_pass": "N", "rtb": 8}, "molecule_structures": {"canonical_smiles": "CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccccc1", "molfile": "\n RDKit 2D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2151 -7.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5622 -8.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6655 -10.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6173 -11.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7732 -5.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0312 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1088 -6.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9122 -6.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5799 -7.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1336 -8.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0851 -8.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6389 -9.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1146 -9.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5973 -1.5031 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 2.0941 -8.7020 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 10.3373 -7.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4852 -10.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8396 -12.0717 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 2.3362 -9.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 12 1 0\n 1 13 1 0\n 2 14 1 0\n 2 22 1 0\n 3 17 1 0\n 3 25 1 0\n 4 18 1 0\n 4 26 1 0\n 5 19 1 0\n 5 27 1 0\n 6 14 2 0\n 7 20 2 0\n 8 12 1 0\n 8 20 1 0\n 9 10 1 0\n 9 11 1 0\n 9 13 2 0\n 10 12 2 0\n 10 14 1 0\n 11 15 2 0\n 11 16 1 0\n 15 17 1 0\n 16 18 2 0\n 17 19 2 0\n 18 19 1 0\n 20 21 1 0\n 21 23 2 0\n 21 24 1 0\n 22 31 1 0\n 23 28 1 0\n 24 29 2 0\n 28 30 2 0\n 29 30 1 0\nM END\n> \nCHEMBL2140412\n\n> \nNone", "standard_inchi": "InChI=1S/C23H23NO6S/c1-5-30-23(26)19-16(15-11-17(27-2)20(29-4)18(12-15)28-3)13-31-22(19)24-21(25)14-9-7-6-8-10-14/h6-13H,5H2,1-4H3,(H,24,25)", "standard_inchi_key": "LJKAFLVOGFAUQO-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}