{"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": "CHEMBL4905154", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4905154", "molecule_chembl_id": "CHEMBL4905154", "parent_chembl_id": "CHEMBL4905154"}, "molecule_properties": {"alogp": "4.49", "aromatic_rings": 3, "full_molformula": "C17H17N3S", "full_mwt": "295.41", "hba": 4, "hbd": 1, "heavy_atoms": 21, "mw_freebase": "295.41", "np_likeness_score": "-2.04", "num_ro5_violations": 0, "psa": "37.81", "qed_weighted": "0.77", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "Cc1cccc(Nc2ncc(Cc3ccccc3C)s2)n1", "molfile": "Compound 45761\n     RDKit          2D\n\n 21 23  0  0  0  0  0  0  0  0999 V2000\n    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3800   -0.6015   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9908   -1.0969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2385   -2.0759   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6893    0.1651   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2241   -2.3826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4652   -0.9318   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9985   -0.5780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0667    0.4482   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.3078    0.1887   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0103   -2.0641   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5411    0.6133   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1703    1.6749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.6170   -0.5426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.3196   -2.8072   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1426    1.9934   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4139   -0.5898   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7718    3.0549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.6288   -2.0287   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -7.9263    0.2123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2462    3.2200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  1  3  1  0\n  2  4  2  0\n  2  5  1  0\n  3  6  2  0\n  3  7  1  0\n  5  8  1  0\n  7  9  1  0\n  8 10  2  0\n  8 11  1  0\n  9 12  2  0\n  9 13  1  0\n 10 14  1  0\n 11 15  2  0\n 12 16  1  0\n 12 17  1  0\n 13 18  2  0\n 14 19  2  0\n 14 20  1  0\n 16 21  2  0\n  4  6  1  0\n 15 19  1  0\n 18 21  1  0\nM  END\n> <chembl_id>\nCHEMBL4905154\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C17H17N3S/c1-12-6-3-4-8-14(12)10-15-11-18-17(21-15)20-16-9-5-7-13(2)19-16/h3-9,11H,10H2,1-2H3,(H,18,19,20)", "standard_inchi_key": "PIEDBWZABGVHTK-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Unknown", "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}