{"pubchem_id": 261491, "iupac_name": "(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one", "common_name": "alpha-Thujone", "smile": "CC1C2CC2(CC1=O)C(C)C", "molecular_weight": 152.237, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 207.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 3, "defined_atom_stereocenter_count": 3, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "546-80-5@59573-80-7", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1", "volume3d": "131.1", "fooddb_flavor_profile": "bitter@cedarleaf", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "90", "fooddb_id": "FDB014962", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cedarleaf@bitter"}