{"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": "CHEMBL5619466", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5619466", "molecule_chembl_id": "CHEMBL5619466", "parent_chembl_id": "CHEMBL5619466"}, "molecule_properties": {"alogp": "2.71", "aromatic_rings": 3, "full_molformula": "C20H26N6O2S", "full_mwt": "414.54", "hba": 9, "hbd": 1, "heavy_atoms": 29, "mw_freebase": "414.54", "np_likeness_score": "-1.78", "num_ro5_violations": 0, "psa": "67.68", "qed_weighted": "0.64", "ro3_pass": "N", "rtb": 7}, "molecule_structures": {"canonical_smiles": "COc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1", "molfile": " \n RDKit 2D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 4.5140 2.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9306 2.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1441 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5608 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7639 1.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5503 1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1337 2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1805 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1805 -0.2461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4539 -0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9349 0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3839 0.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2403 -1.3385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7925 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3798 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5728 -2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4866 -1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2282 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9432 -1.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6580 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3684 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0851 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0851 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3702 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6580 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7995 -0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5140 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3684 -2.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0829 -2.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 1 0\n 5 4 1 0\n 6 5 1 0\n 7 6 1 0\n 2 7 1 0\n 8 5 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 8 2 0\n 10 13 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 13 17 1 0\n 18 17 1 0\n 19 18 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 20 25 2 0\n 23 26 1 0\n 26 27 1 0\n 21 28 1 0\n 28 29 1 0\nM END\n> \nCHEMBL5619466\n\n> \nNone", "standard_inchi": "InChI=1S/C20H26N6O2S/c1-24-9-11-25(12-10-24)19-22-23-20(29-19)26-8-4-5-15(26)14-21-17-7-6-16(27-2)13-18(17)28-3/h4-8,13,21H,9-12,14H2,1-3H3", "standard_inchi_key": "WOSPZXZOWHOQTI-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}