{"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": "CHEMBL1394231", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1394231", "molecule_chembl_id": "CHEMBL1394231", "parent_chembl_id": "CHEMBL1394231"}, "molecule_properties": {"alogp": "4.41", "aromatic_rings": 5, "full_molformula": "C20H17N5O2S3", "full_mwt": "455.59", "hba": 9, "hbd": 1, "heavy_atoms": 30, "mw_freebase": "455.59", "np_likeness_score": "-2.54", "num_ro5_violations": 0, "psa": "89.25", "qed_weighted": "0.41", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1", "molfile": "\n RDKit 2D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n 7.5608 -6.0264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6837 -5.4744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4327 -7.8755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0087 -6.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1128 -5.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7282 -4.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7282 -6.3604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0339 -4.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2802 -4.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4907 -7.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1407 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9477 -5.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9032 -4.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4907 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9032 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1739 -6.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3512 -4.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5975 -4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9585 -6.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0023 -7.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6657 -7.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5716 -6.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6154 -7.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4001 -7.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2532 -7.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0131 -8.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5888 -8.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2612 -8.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9757 -9.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7978 -7.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0\n 1 5 2 0\n 1 12 1 0\n 1 16 1 0\n 2 14 1 0\n 2 18 1 0\n 3 25 1 0\n 3 28 1 0\n 6 9 1 0\n 6 11 1 0\n 6 13 1 0\n 7 11 1 0\n 7 15 2 0\n 8 9 2 0\n 8 12 1 0\n 10 15 1 0\n 10 21 1 0\n 11 12 2 0\n 13 14 2 0\n 13 17 1 0\n 14 15 1 0\n 16 19 2 0\n 16 20 1 0\n 17 18 2 0\n 19 22 1 0\n 20 23 2 0\n 21 25 1 0\n 22 24 2 0\n 23 24 1 0\n 24 26 1 0\n 25 27 2 0\n 26 30 1 0\n 27 29 1 0\n 28 29 2 0\nM END\n> \nCHEMBL1394231\n\n> \nNone", "standard_inchi": "InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)", "standard_inchi_key": "UYFZCWXRMHSLTC-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}