{"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": "CHEMBL1564406", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1564406", "molecule_chembl_id": "CHEMBL1564406", "parent_chembl_id": "CHEMBL1564406"}, "molecule_properties": {"alogp": "2.40", "aromatic_rings": 2, "full_molformula": "C22H25N3O4S", "full_mwt": "427.53", "hba": 4, "hbd": 1, "heavy_atoms": 30, "mw_freebase": "427.53", "np_likeness_score": "-1.91", "num_ro5_violations": 0, "psa": "86.79", "qed_weighted": "0.79", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "O=C(NC1CC(=O)N(c2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1", "molfile": "\n RDKit 2D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n -1.5453 -2.0942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8778 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2127 -1.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4083 3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2149 0.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0302 -2.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9563 3.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0589 1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0603 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5438 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0905 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6237 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3959 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2399 -1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3944 0.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2888 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9563 4.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3688 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9110 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2451 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6946 -3.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8507 -2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2418 4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6708 4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1796 -4.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3356 -3.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 -4.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2418 5.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6708 5.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9563 5.7412 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 12 2 0\n 5 15 2 0\n 6 21 1 0\n 6 22 1 0\n 7 12 1 0\n 7 16 1 0\n 7 17 1 0\n 8 10 1 0\n 8 15 1 0\n 9 13 2 0\n 9 14 1 0\n 10 16 1 0\n 10 18 1 0\n 11 15 1 0\n 11 19 2 0\n 11 20 1 0\n 12 18 1 0\n 13 19 1 0\n 14 20 2 0\n 17 23 2 0\n 17 24 1 0\n 21 25 1 0\n 22 26 1 0\n 23 28 1 0\n 24 29 2 0\n 25 27 1 0\n 26 27 1 0\n 28 30 2 0\n 29 30 1 0\nM END\n> \nCHEMBL1564406\n\n> \nNone", "standard_inchi": "InChI=1S/C22H25N3O4S/c26-21-15-18(16-25(21)19-7-3-1-4-8-19)23-22(27)17-9-11-20(12-10-17)30(28,29)24-13-5-2-6-14-24/h1,3-4,7-12,18H,2,5-6,13-16H2,(H,23,27)", "standard_inchi_key": "ZLYLWEMSTXJRDL-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}