{"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": "CHEMBL1561080", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1561080", "molecule_chembl_id": "CHEMBL1561080", "parent_chembl_id": "CHEMBL1561080"}, "molecule_properties": {"alogp": "4.75", "aromatic_rings": 3, "full_molformula": "C21H18N2O2S", "full_mwt": "362.45", "hba": 4, "hbd": 1, "heavy_atoms": 26, "mw_freebase": "362.45", "np_likeness_score": "-1.39", "num_ro5_violations": 0, "psa": "52.90", "qed_weighted": "0.73", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3O)C2)cc1", "molfile": "\n     RDKit          2D\n\n 26 29  0  0  0  0  0  0  0  0999 V2000\n   -0.6400    2.8696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8226    3.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0017    0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1081    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4407    1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7755    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.6956    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.5602    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1081    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5206    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2107    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3936    3.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.1733    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.7317    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3902    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5462   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3074    4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.9579    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.5163    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.1294    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0879    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5004    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0947   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0613   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2408   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2441   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1 12  1  0\n  1 21  1  0\n  2  9  2  0\n  3 13  1  0\n  4  5  1  0\n  4  6  1  0\n  4  9  1  0\n  5  7  2  0\n  6  8  1  0\n  6 10  1  0\n  7 10  1  0\n  7 11  1  0\n  8 13  1  0\n  8 14  2  0\n  9 12  1  0\n 11 15  2  0\n 11 16  1  0\n 12 17  2  0\n 13 18  2  0\n 14 19  1  0\n 15 23  1  0\n 16 24  2  0\n 17 22  1  0\n 18 20  1  0\n 19 20  2  0\n 21 22  2  0\n 23 25  2  0\n 24 25  1  0\n 25 26  1  0\nM  END\n> <chembl_id>\nCHEMBL1561080\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C21H18N2O2S/c1-14-8-10-15(11-9-14)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-26-20/h2-12,18,24H,13H2,1H3", "standard_inchi_key": "BFOMBLPFIDOMPL-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}