{"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": "CHEMBL5175125", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5175125", "molecule_chembl_id": "CHEMBL5175125", "parent_chembl_id": "CHEMBL5175125"}, "molecule_properties": {"alogp": "4.80", "aromatic_rings": 3, "full_molformula": "C30H35N3O2S", "full_mwt": "501.70", "hba": 4, "hbd": 1, "heavy_atoms": 36, "mw_freebase": "501.70", "np_likeness_score": "-1.31", "num_ro5_violations": 1, "psa": "52.65", "qed_weighted": "0.48", "ro3_pass": "N", "rtb": 8}, "molecule_structures": {"canonical_smiles": "O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCN(Cc4ccccc4)CC3)ccc21", "molfile": " \n RDKit 2D\n\n 36 41 0 0 0 0 0 0 0 0999 V2000\n -3.0144 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2998 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5879 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5879 0.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2980 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0144 0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8023 -0.0941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2892 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8022 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0167 -0.8942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8167 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0313 -1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8291 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4150 -1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2032 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4049 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8019 -1.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2169 -1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8706 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0408 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4557 2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6764 0.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3937 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1110 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8282 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5455 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5455 0.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8282 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1110 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2629 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9801 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9804 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6959 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4134 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4150 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7005 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 2 0\n 1 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 1 9 1 0\n 7 10 1 0\n 10 11 1 0\n 12 11 2 0\n 13 12 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 11 16 1 0\n 10 17 2 0\n 10 18 2 0\n 3 19 1 0\n 20 19 1 0\n 20 21 1 0\n 19 21 1 0\n 20 22 1 0\n 22 23 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 27 26 1 0\n 28 27 1 0\n 29 28 1 0\n 24 29 1 0\n 27 30 1 0\n 30 31 1 0\n 32 31 2 0\n 33 32 1 0\n 34 33 2 0\n 35 34 1 0\n 36 35 2 0\n 31 36 1 0\nM END\n> \nCHEMBL5175125\n\n> \nNone", "standard_inchi": "InChI=1S/C30H35N3O2S/c34-36(35,27-9-5-2-6-10-27)33-18-15-26-19-25(11-12-30(26)33)28-20-29(28)31-21-23-13-16-32(17-14-23)22-24-7-3-1-4-8-24/h1-12,19,23,28-29,31H,13-18,20-22H2", "standard_inchi_key": "TZKHPQREDHGACS-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": null, "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}