{"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": "CHEMBL1558312", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1558312", "molecule_chembl_id": "CHEMBL1558312", "parent_chembl_id": "CHEMBL1558312"}, "molecule_properties": {"alogp": "5.11", "aromatic_rings": 3, "full_molformula": "C20H20N2OS", "full_mwt": "336.46", "hba": 4, "hbd": 0, "heavy_atoms": 24, "mw_freebase": "336.46", "np_likeness_score": "-1.74", "num_ro5_violations": 1, "psa": "30.96", "qed_weighted": "0.62", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "Cc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1", "molfile": "\n     RDKit          2D\n\n 24 27  0  0  0  0  0  0  0  0999 V2000\n   -0.7706    3.4202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6976    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7706    0.9452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4850    2.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0561    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4850    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0561    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7706    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1995    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7706    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6584    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6584    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0561   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1995    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.9140    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3728    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3728    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.9140   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0301   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6285    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6285    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2496   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8371   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.9140   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  8  2  0\n  2 13  1  0\n  2 22  1  0\n  3  5  1  0\n  3  6  1  0\n  3 10  1  0\n  4  6  2  0\n  4  8  1  0\n  5  7  2  0\n  5 11  1  0\n  6  9  1  0\n  7  8  1  0\n  7 12  1  0\n  9 14  2  0\n  9 15  1  0\n 10 13  1  0\n 11 16  1  0\n 12 17  1  0\n 13 19  2  0\n 14 18  1  0\n 15 20  2  0\n 16 17  1  0\n 18 21  2  0\n 18 24  1  0\n 19 23  1  0\n 20 21  1  0\n 22 23  2  0\nM  END\n> <chembl_id>\nCHEMBL1558312\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C20H20N2OS/c1-14-6-4-7-15(12-14)19-21-20(24)17-9-2-3-10-18(17)22(19)13-16-8-5-11-23-16/h4-8,11-12H,2-3,9-10,13H2,1H3", "standard_inchi_key": "HZTYBOXEGCOQIN-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}