{"entity_id": 183, "category": "fruit", "category_readable": "Fruit", "entity_alias": "guava", "entity_alias_basket": "guava, guava-peel", "entity_alias_readable": "Guava", "entity_alias_synonyms": "Guava", "entity_alias_url": "https://en.wikipedia.org/wiki/Guava", "natural_source_name": "Psidium Guajava", "natural_source_url": "https://en.wikipedia.org/wiki/Psidium_guajava", "molecules": [{"pubchem_id": 7795, "iupac_name": "3-methylbutyl butanoate", "common_name": "Isoamyl butyrate", "smile": "CCCC(=O)OCCC(C)C", "molecular_weight": 158.241, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 108.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "106-27-4", "fema_number": "2060", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3", "volume3d": "137.5", "fooddb_flavor_profile": "hop_oil@apricot@whiskey@banana@tropica@papaya@melon@fruity@pear@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019935", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hop_oil@apricot@whiskey@banana@tropica@papaya@melon@fruity@pear@green"}, {"pubchem_id": 5352543, "iupac_name": "[(Z)-hex-3-enyl] hexanoate", "common_name": "cis-3-Hexenyl hexanoate", "smile": "CCCCCC(=O)OCCC=CCC", "molecular_weight": 198.306, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 162.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 198.162, "exact_mass": 198.162, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "31501-11-8", "fema_number": "3403", "fema_flavor_profile": "Fruit, Prune", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-", "volume3d": "174.0", "fooddb_flavor_profile": "pineapple@prune@waxy@winey@fruit@fruity@tropical@pear@grassy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011408", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@prune@waxy@winey@fruit@fruity@tropical@pear@grassy@green"}, {"pubchem_id": 22873, "iupac_name": "hexyl hexanoate", "common_name": "Hexyl Hexanoate", "smile": "CCCCCCOC(=O)CCCCC", "molecular_weight": 200.322, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 200.178, "exact_mass": 200.178, "xlogp": "4.4", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "6378-65-0", "fema_number": "2572", "fema_flavor_profile": "Apple Peel, Peach, Plum", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3", "volume3d": "177.4", "fooddb_flavor_profile": "peach@vegetable@herbal@apple peel@fresh@cut grass@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011707", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@vegetable@herbal@apple peel@fresh@cut grass@fruity"}, {"pubchem_id": 10558, "iupac_name": "2-methylpropane-1-thiol", "common_name": "Isobutyl mercaptan", "smile": "CC(C)CS", "molecular_weight": 90.184, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 17.6, "topological_polor_surfacearea": 1.0, "monoisotopic_mass": 90.05, "exact_mass": 90.05, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "513-44-0", "fema_number": "3874", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "thiol (sulfanyl compound)@alkylthiol", "inchi": "InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3", "volume3d": "76.3", "fooddb_flavor_profile": "mustard@vegetable@cooked", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003273", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mustard@vegetable@cooked"}, {"pubchem_id": 323, "iupac_name": "chromen-2-one", "common_name": "coumarin", "smile": "C1=CC=C2C(=C1)C=CC(=O)O2", "molecular_weight": 146.145, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 196.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 146.037, "exact_mass": 146.037, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "91-64-5", "fema_number": null, "fema_flavor_profile": null, "odor": "pleasant, fragrant odor resembling that of vanilla beans.@hay-like bittersweet odor", "taste": "bitter undertone@nut-like flavor on dilution@bitter, aromatic@burning taste", "functional_groups": "oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H", "volume3d": "116.3", "fooddb_flavor_profile": "new mown hay@bitter@green@sweet@tonka", "super_sweet": "Sweet", "bitter": 1, "supersweetdb_id": "10853", "bitterdb_id": "49", "fooddb_id": "FDB030742", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@new mown hay@green@tonka@bitter"}, {"pubchem_id": 107971, "iupac_name": "3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one", "common_name": "Daidzin", "smile": "C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O", "molecular_weight": 416.382, "hbd_count": 5, "hba_count": 9, "num_rotatablebonds": 4, "complexity": 644.0, "topological_polor_surfacearea": 146.0, "monoisotopic_mass": 416.111, "exact_mass": 416.111, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 30, "atom_stereo_count": 5, "defined_atom_stereocenter_count": 5, "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": "552-66-9", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@phenol or hydroxyhetarene@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1", "volume3d": "302.5", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012225", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 7501, "iupac_name": "styrene", "common_name": "Styrene", "smile": "C=CC1=CC=CC=C1", "molecular_weight": 104.152, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 68.1, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 104.063, "exact_mass": 104.063, "xlogp": "2.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "9003-53-6@100-42-5@98444-30-5@68441-35-0@12770-88-6", "fema_number": null, "fema_flavor_profile": null, "odor": "extremely penetrating@an aromatic odor@sweet, floral odor@if pure, sweet and pleasant, but usually contains aldehydes that have a typical penetrating smell, sharp, sweet, and unpleasant.", "taste": null, "functional_groups": "alkene@aromatic compound", "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2", "volume3d": "90.9", "fooddb_flavor_profile": "balsamic@gasoline@floral@sweet@balsam@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012552", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsamic@gasoline@floral@sweet@balsam@plastic"}, {"pubchem_id": 5283349, "iupac_name": "(2E,4E)-deca-2,4-dienal", "common_name": "(2E,4E)-deca-2,4-dienal", "smile": "CCCCCC=CC=CC=O", "molecular_weight": 152.237, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 134.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "25152-84-5@2363-88-4@30551-18-9", "fema_number": "3135", "fema_flavor_profile": "Coriander, Deep Fried, Fat, Oil, Oxidized", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+", "volume3d": "139.4", "fooddb_flavor_profile": "citrus@orange@nut@wax@meat@fat@fresh@fatty@oily@cucumber@sweet@melon@pumpkin@fried@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015510", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@orange@nut@wax@meat@fat@fresh@fatty@oily@cucumber@sweet@melon@pumpkin@fried@green"}, {"pubchem_id": 7284, "iupac_name": "2-methylbutanal", "common_name": "2-Methylbutyraldehyde", "smile": "CCC(C)C=O", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 41.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "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": "96-17-3@57456-98-1", "fema_number": "2691", "fema_flavor_profile": "Almond, Cocoa, Fermented, Hazelnut, Malt", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3", "volume3d": "78.3", "fooddb_flavor_profile": "musty@coffee@cocoa@nutty@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008127", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "musty@coffee@cocoa@nutty@almond"}, {"pubchem_id": 7150, "iupac_name": "methyl benzoate", "common_name": "Methyl Benzoate", "smile": "COC(=O)C1=CC=CC=C1", "molecular_weight": 136.15, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 114.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 136.052, "exact_mass": 136.052, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "93-58-3", "fema_number": "2683", "fema_flavor_profile": "Herb, Lettuce, Prune, Violet", "odor": "fragrant odor@fruity odor, also similar to cananga@medicinal odor", "taste": "fruity, nutty, ... with cherry taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3", "volume3d": "111.8", "fooddb_flavor_profile": "prune@cananga@floral@wintergreen@lettuce@sweet@almond@herb@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012198", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "prune@cananga@floral@wintergreen@lettuce@sweet@almond@herb@phenolic"}, {"pubchem_id": 10448, "iupac_name": "3-methylsulfanylpropan-1-ol", "common_name": "3-methylthiopropanol", "smile": "CSCCCO", "molecular_weight": 106.183, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 23.5, "topological_polor_surfacearea": 45.5, "monoisotopic_mass": 106.045, "exact_mass": 106.045, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "505-10-2", "fema_number": "3415", "fema_flavor_profile": "Earth, Garlic, Potato, Soy", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@thioether", "inchi": "InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3", "volume3d": "86.7", "fooddb_flavor_profile": "sulfurous@potato@onion@vegetable@sweet@soup", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008379", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfurous@potato@onion@vegetable@sweet@soup"}, {"pubchem_id": 6508206, "iupac_name": "(1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene", "common_name": "6753-98-6", "smile": "CC1=CCC(C=CCC(=CCC1)C)(C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 287.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "4.5", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 3, "defined_bond_stereocenter_count": 3, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6753-98-6", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10-", "volume3d": "185.6", "fooddb_flavor_profile": "wood@woody", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015360", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wood@woody"}, {"pubchem_id": 7799, "iupac_name": "ethyl octanoate", "common_name": "Ethyl Octanoate", "smile": "CCCCCCCC(=O)OCC", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "106-32-1", "fema_number": "2449", "fema_flavor_profile": "Apricot, Brandy, Fat, Floral, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3", "volume3d": "151.6", "fooddb_flavor_profile": "apricot@fat@wine@waxy@banana@brandy@fruit@sweet@fruity@pear", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019907", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apricot@fat@wine@waxy@banana@brandy@fruit@sweet@fruity@pear"}, {"pubchem_id": 6560, "iupac_name": "2-methylpropan-1-ol", "common_name": "2-Methyl-1-propanol", "smile": "CC(C)CO", "molecular_weight": 74.123, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 17.6, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 74.073, "exact_mass": 74.073, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "78-83-1@68989-27-5", "fema_number": "2179", "fema_flavor_profile": "Apple, Bitter, Cocoa, Wine", "odor": "sweet, musty odor@odor like that of amyl alcohol, but weaker@penetrating, wine-like, disagreeable odor@suffocating odor of fusel oil@slightly suffocating@nonresidual alcoholic", "taste": "sweet whiskey taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3", "volume3d": "67.0", "fooddb_flavor_profile": "solvent@ether@wine@bitter", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003274", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@ether@wine@bitter"}, {"pubchem_id": 8468, "iupac_name": "4-hydroxy-3-methoxybenzoic acid", "common_name": "Vanillic acid", "smile": "COC1=C(C=CC(=C1)C(=O)O)O", "molecular_weight": 168.148, "hbd_count": 2, "hba_count": 4, "num_rotatablebonds": 2, "complexity": 168.0, "topological_polor_surfacearea": 66.8, "monoisotopic_mass": 168.042, "exact_mass": 168.042, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "121-34-6", "fema_number": "3988", "fema_flavor_profile": "Astringent, Vanilla", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)", "volume3d": "126.8", "fooddb_flavor_profile": "powdery@vanilla@bean@milky@sweet@creamy@dairy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000846", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "powdery@vanilla@bean@milky@sweet@creamy@dairy"}, {"pubchem_id": 643731, "iupac_name": "(2E,6Z)-nona-2,6-dienal", "common_name": "Violet leaf aldehyde", "smile": "CCC=CCCC=CC=O", "molecular_weight": 138.21, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 123.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 138.104, "exact_mass": 138.104, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "557-48-2@26370-28-5", "fema_number": "3377", "fema_flavor_profile": "Cucumber, Green, Wax", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+", "volume3d": "125.8", "fooddb_flavor_profile": "wax@fatty@cucumber@dry@leaf@violet@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012040", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wax@fatty@cucumber@dry@leaf@violet@green"}, {"pubchem_id": 638011, "iupac_name": "(2E)-3,7-dimethylocta-2,6-dienal", "common_name": "Citral", "smile": "CC(=CCCC(=CC=O)C)C", "molecular_weight": 152.237, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 171.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "5392-40-5@147060-73-9@141-27-5", "fema_number": "2303", "fema_flavor_profile": "Lemon", "odor": "strong lemon odor", "taste": "taste threshold values: detection: 28 to 120 ppb@alpha-citral, 32 to 460 ppb@beta-citral, 30 to 460 ppb.@characteristic bittersweet", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+", "volume3d": "138.6", "fooddb_flavor_profile": "lemon@mint@citrus@sharp@bitter@sweet", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "740", "fooddb_id": "FDB013702", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@bitter@sweet@sharp@mint"}, {"pubchem_id": 11509, "iupac_name": "hexan-3-one", "common_name": "3-Hexanone", "smile": "CCCC(=O)CC", "molecular_weight": 100.161, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 57.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "63072-44-6@589-38-8", "fema_number": "3290", "fema_flavor_profile": "Grape", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3", "volume3d": "90.9", "fooddb_flavor_profile": "ether@waxy@grape@sweet@rum@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008080", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ether@waxy@grape@sweet@rum@fruity"}, {"pubchem_id": 985, "iupac_name": "hexadecanoic acid", "common_name": "palmitic acid", "smile": "CCCCCCCCCCCCCCCC(=O)O", "molecular_weight": 256.43, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 14, "complexity": 178.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 256.24, "exact_mass": 256.24, "xlogp": "6.4", "charge": 0, "heavy_atom_count": 18, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "159733-92-3@57-10-3@67701-02-4", "fema_number": "2832", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)", "volume3d": "229.5", "fooddb_flavor_profile": "fatty@slightly waxy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011679", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@slightly waxy"}, {"pubchem_id": 62572, "iupac_name": "ethyl 3-hydroxybutanoate", "common_name": "Ethyl 3-hydroxybutyrate", "smile": "CCOC(=O)CC(C)O", "molecular_weight": 132.159, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 4, "complexity": 90.3, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 132.079, "exact_mass": 132.079, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "35608-64-1@5405-41-4", "fema_number": "3428", "fema_flavor_profile": "Marshmallow, Roasted Nut", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3", "volume3d": "107.4", "fooddb_flavor_profile": "marshmallow@apple skin@grape@tropical@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009392", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "marshmallow@apple skin@grape@tropical@fruity@green"}, {"pubchem_id": 6428458, "iupac_name": "methyl (Z)-3-phenylprop-2-enoate", "common_name": "Methyl cis-cinnamate", "smile": "COC(=O)C=CC1=CC=CC=C1", "molecular_weight": 162.188, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 167.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 162.068, "exact_mass": 162.068, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "19713-73-6@103-26-4", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene@aromatic compound", "inchi": "InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7-", "volume3d": "135.0", "fooddb_flavor_profile": "strawberry@sweet@balsam@cherry@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012001", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "strawberry@sweet@balsam@cherry@cinnamon"}, {"pubchem_id": 637566, "iupac_name": "(2E)-3,7-dimethylocta-2,6-dien-1-ol", "common_name": "Geraniol", "smile": "CC(=CCCC(=CCO)C)C", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 150.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.9", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-24-1@624-15-7@68311-14-8", "fema_number": "2507", "fema_flavor_profile": "Geranium, Lemon Peel, Passion Fruit, Peach, Rose", "odor": "sweet rose odor@pleasant geranium-like odor@pleasant, floral odor", "taste": "taste threshold values: taste characteristics at 10 ppm@sweet floral rose, citrus with fruity, waxy nuances", "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+", "volume3d": "140.6", "fooddb_flavor_profile": "citrus@rose@waxy@floral@sweet@fruity@geranium", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013792", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@rose@waxy@floral@sweet@fruity@geranium"}, {"pubchem_id": 6590, "iupac_name": "2-methylpropanoic acid", "common_name": "Isobutyric Acid", "smile": "CC(C)C(=O)O", "molecular_weight": 88.106, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 56.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 88.052, "exact_mass": 88.052, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "79-31-2", "fema_number": "2222", "fema_flavor_profile": "Burnt, Butter, Cheese, Sweat", "odor": "pungent odor like that of butyric acid, but not as unpleasant@sharp, butter-fat-like odor", "taste": "cheesy taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)", "volume3d": "72.7", "fooddb_flavor_profile": "rancid@butter@strawberry@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003277", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rancid@butter@strawberry@cheese"}, {"pubchem_id": 17525, "iupac_name": "hexyl butanoate", "common_name": "Hexyl Butyrate", "smile": "CCCCCCOC(=O)CCC", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "2639-63-6", "fema_number": "2568", "fema_flavor_profile": "Apple Peel, Citrus, Fresh", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3", "volume3d": "151.4", "fooddb_flavor_profile": "apple@apple peel@waxy@sweet@fruity@soapy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011708", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@apple peel@waxy@sweet@fruity@soapy@green"}, {"pubchem_id": 403919, "iupac_name": "1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene", "common_name": "CHEBI:49249", "smile": "CC1=CCC(CC1)C(=C)CCC=C(C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 4, "complexity": 274.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "5.2", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": null, "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3", "volume3d": "185.7", "fooddb_flavor_profile": "balsamic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015006", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsamic"}, {"pubchem_id": 439341, "iupac_name": "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol", "common_name": "alpha-Maltose", "smile": "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O", "molecular_weight": 342.297, "hbd_count": 8, "hba_count": 11, "num_rotatablebonds": 4, "complexity": 382.0, "topological_polor_surfacearea": 190.0, "monoisotopic_mass": 342.116, "exact_mass": 342.116, "xlogp": "-4.7", "charge": 0, "heavy_atom_count": 23, "atom_stereo_count": 10, "defined_atom_stereocenter_count": 10, "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": "69-79-4@9005-25-8@4482-75-1@9005-84-9@133-99-3@9050-36-6", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hemiacetal@acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@heterocyclic compound", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1", "volume3d": "231.3", "fooddb_flavor_profile": "odorless", "super_sweet": "Sweet", "bitter": 0, "supersweetdb_id": "9447", "bitterdb_id": null, "fooddb_id": "FDB016133", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless@sweet"}, {"pubchem_id": 6584, "iupac_name": "methyl acetate", "common_name": "Methyl Acetate", "smile": "CC(=O)OC", "molecular_weight": 74.079, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 40.2, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 74.037, "exact_mass": 74.037, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "79-20-9", "fema_number": "2676", "fema_flavor_profile": "Ester, Green", "odor": "pleasant odor@fragrant, fruity odor", "taste": "fleeting, fruity taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3", "volume3d": "61.3", "fooddb_flavor_profile": "ether@fruity@bitter@sweet", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "753", "fooddb_id": "FDB008125", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@bitter@ether@fruity"}, {"pubchem_id": 13187, "iupac_name": "nonan-2-one", "common_name": "2-Nonanone", "smile": "CCCCCCCC(=O)C", "molecular_weight": 142.242, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 86.7, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 142.136, "exact_mass": 142.136, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "821-55-6", "fema_number": "2785", "fema_flavor_profile": "Fragrant, Fruit, Green, Hot Milk", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3", "volume3d": "130.1", "fooddb_flavor_profile": "soap@herbal@fresh@fishy@hot milk@earthy@sweet@soapy@weedy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003308", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "soap@herbal@fresh@fishy@hot milk@earthy@sweet@soapy@weedy@green"}, {"pubchem_id": 7714, "iupac_name": "5-heptyloxolan-2-one", "common_name": "Gamma-undecalactone", "smile": "CCCCCCCC1CCC(=O)O1", "molecular_weight": 184.279, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 154.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 184.146, "exact_mass": 184.146, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "104-67-6", "fema_number": "3091", "fema_flavor_profile": "Apricot, Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3", "volume3d": "158.7", "fooddb_flavor_profile": "peach@coconut@lactonic@apricot@fatty@creamy@fruity@ketonic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008394", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@lactonic@apricot@fatty@creamy@fruity@ketonic"}, {"pubchem_id": 33931, "iupac_name": "2-ethyl-4-hydroxy-5-methylfuran-3-one", "common_name": "2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone", "smile": "CCC1C(=O)C(=C(O1)C)O", "molecular_weight": 142.154, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 193.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 142.063, "exact_mass": 142.063, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "27538-10-9", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@heterocyclic compound", "inchi": "InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3", "volume3d": "110.4", "fooddb_flavor_profile": "butterscotch@caramel@sweet@candy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011860", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butterscotch@caramel@sweet@candy"}, {"pubchem_id": 6072, "iupac_name": "1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one", "common_name": "Phlorizin", "smile": "C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O", "molecular_weight": 436.413, "hbd_count": 7, "hba_count": 10, "num_rotatablebonds": 7, "complexity": 581.0, "topological_polor_surfacearea": 177.0, "monoisotopic_mass": 436.137, "exact_mass": 436.137, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 31, "atom_stereo_count": 5, "defined_atom_stereocenter_count": 5, "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": "7061-54-3@60-81-1", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@phenol or hydroxyhetarene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1", "volume3d": "318.3", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "397", "fooddb_id": "FDB015554", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 16821, "iupac_name": "5-octyloxolan-2-one", "common_name": "gamma-Dodecalactone", "smile": "CCCCCCCCC1CCC(=O)O1", "molecular_weight": 198.306, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 166.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 198.162, "exact_mass": 198.162, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "2305-05-7@57084-18-1", "fema_number": "2400", "fema_flavor_profile": "Apricot, Flower, Fruit, Peach", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3", "volume3d": "171.6", "fooddb_flavor_profile": "peach@fatty@musty@fruit@sweet@fruity@metallic@flower", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB021845", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@fatty@musty@fruit@sweet@fruity@metallic@flower"}, {"pubchem_id": 5367719, "iupac_name": "methyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate", "common_name": "Methyl jasmonate", "smile": "CCC=CCC1C(CCC1=O)CC(=O)OC", "molecular_weight": 224.3, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 6, "complexity": 281.0, "topological_polor_surfacearea": 43.4, "monoisotopic_mass": 224.141, "exact_mass": 224.141, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "39924-52-2@1211-29-6", "fema_number": "3410", "fema_flavor_profile": "Floral", "odor": "sharp persistent odor", "taste": null, "functional_groups": "carbonyl compound@ketone@carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+", "volume3d": "187.5", "fooddb_flavor_profile": "magnolia@jasmine@fresh@waxy@floral@oily@melon@petal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015494", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "magnolia@jasmine@fresh@waxy@floral@oily@melon@petal"}, {"pubchem_id": 5366352, "iupac_name": "(Z)-1-(1-ethoxyethoxy)hex-3-ene", "common_name": "Acetaldehyde ethyl cis-3-hexenyl acetal", "smile": "CCC=CCCOC(C)OCC", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 110.0, "topological_polor_surfacearea": 18.5, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "28069-74-1", "fema_number": "3775", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "acetal@alkene", "inchi": "InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-", "volume3d": "150.5", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 11463, "iupac_name": "1-methyl-4-propan-2-ylidenecyclohexene", "common_name": "Terpinolene", "smile": "CC1=CCC(=C(C)C)CC1", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 178.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "586-62-9", "fema_number": "3046", "fema_flavor_profile": "Pine", "odor": "sweet, pine odor@pine-like aroma", "taste": "somewhat sweet, citrus flavor@terpene taste", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3", "volume3d": "122.4", "fooddb_flavor_profile": "citrus@fresh@sweet@woody@pine@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015966", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@fresh@sweet@woody@pine@plastic"}, {"pubchem_id": 72, "iupac_name": "3,4-dihydroxybenzoic acid", "common_name": "3,4-Dihydroxybenzoic Acid", "smile": "C1=CC(=C(C=C1C(=O)O)O)O", "molecular_weight": 154.121, "hbd_count": 3, "hba_count": 4, "num_rotatablebonds": 1, "complexity": 157.0, "topological_polor_surfacearea": 77.8, "monoisotopic_mass": 154.027, "exact_mass": 154.027, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "99-50-3", "fema_number": "4430", "fema_flavor_profile": "Balsamic@At low levels can alter the perception of sweetness and alter the perception of various flavor characteristics. Does not impart sweetness at the levels used as a flavoring ingredient.", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@1,2-diphenol@carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)", "volume3d": "113.3", "fooddb_flavor_profile": "phenolic@balsamic@mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000847", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "phenolic@balsamic@mild"}, {"pubchem_id": 89594, "iupac_name": "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine", "common_name": "nicotine", "smile": "CN1CCCC1C2=CN=CC=C2", "molecular_weight": 162.236, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 147.0, "topological_polor_surfacearea": 16.1, "monoisotopic_mass": 162.116, "exact_mass": 162.116, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 1, "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": "54-11-5", "fema_number": null, "fema_flavor_profile": null, "odor": "fish-like odor when warm", "taste": "acrid, burning", "functional_groups": "amine@tertiary amine@tertiary aliphatic amine (trialkylamine)@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1", "volume3d": "134.9", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "650", "fooddb_id": "FDB003968", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 6616, "iupac_name": "3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane", "common_name": "Camphene", "smile": "CC1(C2CCC(C2)C1=C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 177.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "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": "79-92-5@565-00-4@5794-04-7", "fema_number": "2229", "fema_flavor_profile": "Camphor, Mothball, Oil, Warm", "odor": "camphoraceous, cooling, piney wood with trephy nuances...citrus and green minty and green spicy notes@insipid odor@camphor-like", "taste": "camphoraceous taste@terpene, camphoraceous taste...cooling, minty, with citrus and green spicy nuances", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3", "volume3d": "116.4", "fooddb_flavor_profile": "fir needle@woody@herbal@camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009065", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fir needle@woody@herbal@camphor"}, {"pubchem_id": 12587, "iupac_name": "4-methylpentanoic acid", "common_name": "4-Methylpentanoic Acid", "smile": "CC(C)CCC(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 76.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "646-07-1", "fema_number": "3463", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "volume3d": "98.4", "fooddb_flavor_profile": "pungent@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008206", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pungent@cheese"}, {"pubchem_id": 5281516, "iupac_name": "(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene", "common_name": "alpha-Farnesene", "smile": "CC(=CCCC(=CCC=C(C)C=C)C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 6, "complexity": 270.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "6.1", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "502-61-4", "fema_number": "3839", "fema_flavor_profile": "Boiled Vegetable, Floral, Wood", "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+", "volume3d": "193.3", "fooddb_flavor_profile": "citrus@lime@neroli@herbal@myrrh@sweet@bergamot@wood@lavender@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014895", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@lime@neroli@herbal@myrrh@sweet@bergamot@wood@lavender@green"}, {"pubchem_id": 5315912, "iupac_name": "[(Z)-3-phenylprop-2-enyl] acetate", "common_name": "(Z)-Cinnamyl acetate", "smile": "CC(=O)OCC=CC1=CC=CC=C1", "molecular_weight": 176.215, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 179.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 176.084, "exact_mass": 176.084, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "21040-45-9@77134-01-1", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene@aromatic compound", "inchi": "InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-", "volume3d": "148.2", "fooddb_flavor_profile": "floral@sweet@balsam@spicy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000889", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@sweet@balsam@spicy@cinnamon"}, {"pubchem_id": 5280863, "iupac_name": "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one", "common_name": "kaempferol", "smile": "C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O", "molecular_weight": 286.239, "hbd_count": 4, "hba_count": 6, "num_rotatablebonds": 1, "complexity": 451.0, "topological_polor_surfacearea": 107.0, "monoisotopic_mass": 286.048, "exact_mass": 286.048, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 21, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "520-18-3", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@hydroxy compound@phenol or hydroxyhetarene@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H", "volume3d": "208.9", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "886", "fooddb_id": "FDB000633", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 25310, "iupac_name": "(3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol", "common_name": "L-Rhamnose", "smile": "CC1C(C(C(C(O1)O)O)O)O", "molecular_weight": 164.157, "hbd_count": 4, "hba_count": 5, "num_rotatablebonds": 0, "complexity": 139.0, "topological_polor_surfacearea": 90.2, "monoisotopic_mass": 164.068, "exact_mass": 164.068, "xlogp": "-2.1", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 5, "defined_atom_stereocenter_count": 4, "undefined_atom_stereocenter_count": 1, "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": "3615-41-6", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hemiacetal@hydroxy compound@alcohol@secondary alcohol@1,2-diol@heterocyclic compound", "inchi": "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1", "volume3d": "114.7", "fooddb_flavor_profile": "odorless", "super_sweet": "Sweet", "bitter": 0, "supersweetdb_id": "8723", "bitterdb_id": null, "fooddb_id": "FDB001176", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless@sweet"}, {"pubchem_id": 7997, "iupac_name": "propyl acetate", "common_name": "Propyl acetate", "smile": "CCCOC(=O)C", "molecular_weight": 102.133, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 59.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "109-60-4", "fema_number": "2925", "fema_flavor_profile": "Celery, Floral, Pear, Red Fruit", "odor": "pleasant odor@odor of pears@mild, fruity odor", "taste": "pleasant, bittersweet flavor reminiscent of pear on dilution.", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3", "volume3d": "86.6", "fooddb_flavor_profile": "solvent@bitter@fusel@fruity@celery@pear@raspberry", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "762", "fooddb_id": "FDB012549", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@fusel@pear@celery@raspberry@bitter@fruity"}, {"pubchem_id": 878, "iupac_name": "methanethiol", "common_name": "methanethiol", "smile": "CS", "molecular_weight": 48.103, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 2.0, "topological_polor_surfacearea": 1.0, "monoisotopic_mass": 48.003, "exact_mass": 48.003, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 2, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "74-93-1", "fema_number": "2716", "fema_flavor_profile": "Cabbage, Garlic, Pungent, Sulfur", "odor": "odor of rotten cabbage@sulfidy@powerful, unpleasant odor@disagreeable odor like garlic@pungent, decayed cabbage.", "taste": "unpleasant cabbage taste", "functional_groups": "thiol (sulfanyl compound)@alkylthiol", "inchi": "InChI=1S/CH4S/c1-2/h2H,1H3", "volume3d": "38.8", "fooddb_flavor_profile": "sulfur@garlic@gasoline@decomposing cabbage", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011886", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@garlic@gasoline@decomposing cabbage"}, {"pubchem_id": 8103, "iupac_name": "hexan-1-ol", "common_name": "1-Hexanol", "smile": "CCCCCCO", "molecular_weight": 102.177, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 27.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 102.104, "exact_mass": 102.104, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "111-27-3@25917-35-5", "fema_number": "2567", "fema_flavor_profile": "Banana, Flower, Grass, Herb", "odor": "characteristic@sweet alcohol@pleasant", "taste": "fatty, fruity@aromatic flavor", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", "volume3d": "93.4", "fooddb_flavor_profile": "oil@alcoholic@ethereal@resin@fusel@sweet@fruity@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008072", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@alcoholic@ethereal@resin@fusel@sweet@fruity@flower@green"}, {"pubchem_id": 5281708, "iupac_name": "7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one", "common_name": "daidzein", "smile": "C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O", "molecular_weight": 254.241, "hbd_count": 2, "hba_count": 4, "num_rotatablebonds": 1, "complexity": 382.0, "topological_polor_surfacearea": 66.8, "monoisotopic_mass": 254.058, "exact_mass": 254.058, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 19, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "486-66-8", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@hydroxy compound@phenol or hydroxyhetarene@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H", "volume3d": "194.2", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "801", "fooddb_id": "FDB002608", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 240, "iupac_name": "benzaldehyde", "common_name": "benzaldehyde", "smile": "C1=CC=C(C=C1)C=O", "molecular_weight": 106.124, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 72.5, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 106.042, "exact_mass": 106.042, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "100-52-7", "fema_number": "2127", "fema_flavor_profile": "Bitter Almond, Burnt Sugar, Cherry, Malt, Roasted Pepper", "odor": "characteristic odor or volatile oil of almond@odor resembling oil of bitter almond", "taste": "burning aromatic taste@similar to bitter almond", "functional_groups": "carbonyl compound@aldehyde@aromatic compound", "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H", "volume3d": "90.5", "fooddb_flavor_profile": "strong@sharp@burnt sugar@bitter@sweet@cherry@almond", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "15", "fooddb_id": "FDB014661", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cherry@almond@sweet@burnt sugar@sharp@strong@bitter"}, {"pubchem_id": 22311, "iupac_name": "1-methyl-4-prop-1-en-2-ylcyclohexene", "common_name": "Dipentene", "smile": "CC1=CCC(CC1)C(=C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 163.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "3.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "7705-14-8@9003-73-0@8008-56-8@65996-98-7@8008-57-9@138-86-3@8028-38-4@0008008-57-9", "fema_number": "2625", "fema_flavor_profile": null, "odor": "characteristic odor ... becoming more pronounced and less agreeable on aging or exposure to air@penetrating odor@acquires terebinthinate odor upon oxidation@pleasant lemon-like@characteristic orange odor@characteristic odor of orange peels@citrus odor", "taste": "characteristic ... taste, ... becoming more pronounced and less agreeable on aging or exposure to air@sweet, citrus taste@characteristic orange taste@fresh, citrus taste", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3", "volume3d": "122.9", "fooddb_flavor_profile": "lemon@citrus@orange@herbal@woody@terpene@citric@camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014115", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@orange@herbal@woody@terpene@citric@camphor"}, {"pubchem_id": 244, "iupac_name": "phenylmethanol", "common_name": "benzyl alcohol", "smile": "C1=CC=C(C=C1)CO", "molecular_weight": 108.14, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 55.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 108.058, "exact_mass": 108.058, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "100-51-6", "fema_number": "2137", "fema_flavor_profile": "Boiled Cherries, Moss, Roasted Bread, Rose", "odor": "faint aromatic odor", "taste": "sharp burning taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2", "volume3d": "92.4", "fooddb_flavor_profile": "berry@balsamic@rose@floral@walnut@sweet@cherry@phenolic@flower@grapefruit", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008745", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "berry@balsamic@rose@floral@walnut@sweet@cherry@phenolic@flower@grapefruit"}, {"pubchem_id": 8748, "iupac_name": "1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol", "common_name": "Beta-Terpineol", "smile": "CC(=C)C1CCC(CC1)(C)O", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 152.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "7299-41-4@138-87-4@7299-40-3", "fema_number": "3564", "fema_flavor_profile": "Must", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3", "volume3d": "132.6", "fooddb_flavor_profile": "must@earthy@pungent@woody", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015970", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "must@earthy@pungent@woody"}, {"pubchem_id": 7590, "iupac_name": "ethyl 2-phenylacetate", "common_name": "Ethyl Phenylacetate", "smile": "CCOC(=O)CC1=CC=CC=C1", "molecular_weight": 164.204, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 137.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 164.084, "exact_mass": 164.084, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "101-97-3", "fema_number": "2452", "fema_flavor_profile": "Floral, Fruit, Honey, Rose", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3", "volume3d": "137.5", "fooddb_flavor_profile": "chocolate@rose@bitter@floral@fruit@sweet@anise@honey@balsam@melon@cocoa@raspberry@grapefruit", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "716", "fooddb_id": "FDB010560", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "grapefruit@balsam@rose@anise@chocolate@honey@melon@fruit@sweet@floral@raspberry@bitter@cocoa"}, {"pubchem_id": 11902, "iupac_name": "methyl furan-2-carboxylate", "common_name": "Methyl 2-furoate", "smile": "COC(=O)C1=CC=CO1", "molecular_weight": 126.111, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 111.0, "topological_polor_surfacearea": 39.4, "monoisotopic_mass": 126.032, "exact_mass": 126.032, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "611-13-2@1334-76-5", "fema_number": "2703", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3", "volume3d": "98.3", "fooddb_flavor_profile": "tobacco@fungal@sweet@fruity@mushroom", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000952", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@fungal@sweet@fruity@mushroom"}, {"pubchem_id": 10430, "iupac_name": "3-methylbutanoic acid", "common_name": "Isovaleric Acid", "smile": "CC(C)CC(=O)O", "molecular_weight": 102.133, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 66.5, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "35915-22-1@503-74-2", "fema_number": "3102", "fema_flavor_profile": "Cheese, Pungent", "odor": "disagreeable, rancid-cheese odor", "taste": "acid taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)", "volume3d": "85.8", "fooddb_flavor_profile": "sour@sweat@acid@stinky@sweaty@animal@rancid@tropical@feet@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001324", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@sweat@acid@stinky@sweaty@animal@rancid@tropical@feet@cheese"}, {"pubchem_id": 7976, "iupac_name": "2-methylpyrazine", "common_name": "2-Methylpyrazine", "smile": "CC1=NC=CN=C1", "molecular_weight": 94.117, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 54.0, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 94.053, "exact_mass": 94.053, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "109-08-0", "fema_number": "3309", "fema_flavor_profile": "Cocoa, Green, Hazelnut, Popcorn, Roasted", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3", "volume3d": "77.6", "fooddb_flavor_profile": "chocolate@roasted@cocoa@peanut@nutty@popcorn@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011112", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "chocolate@roasted@cocoa@peanut@nutty@popcorn@green"}, {"pubchem_id": 441484, "iupac_name": "(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol", "common_name": "alpha-L-Sorbopyranose", "smile": "C1C(C(C(C(O1)(CO)O)O)O)O", "molecular_weight": 180.156, "hbd_count": 5, "hba_count": 6, "num_rotatablebonds": 1, "complexity": 162.0, "topological_polor_surfacearea": 110.0, "monoisotopic_mass": 180.063, "exact_mass": 180.063, "xlogp": "-2.8", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 4, "defined_atom_stereocenter_count": 4, "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": "87-79-6@470-15-5", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hemiacetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@heterocyclic compound", "inchi": "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1", "volume3d": "123.2", "fooddb_flavor_profile": "bitter", "super_sweet": "Sweet", "bitter": 0, "supersweetdb_id": "9546", "bitterdb_id": null, "fooddb_id": "FDB001126", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@bitter"}, {"pubchem_id": 6915, "iupac_name": "2-ethylbutanoic acid", "common_name": "2-Ethylbutyric Acid", "smile": "CCC(CC)C(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 74.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.7", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "88-09-5", "fema_number": "2429", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "volume3d": "98.2", "fooddb_flavor_profile": "sour@caramel@berry@acidic@whiskey@fruity@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003245", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@caramel@berry@acidic@whiskey@fruity@dry"}, {"pubchem_id": 1889, "iupac_name": "7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one", "common_name": "DL-Liquiritigenin", "smile": "C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O", "molecular_weight": 256.257, "hbd_count": 2, "hba_count": 4, "num_rotatablebonds": 1, "complexity": 335.0, "topological_polor_surfacearea": 66.8, "monoisotopic_mass": 256.074, "exact_mass": 256.074, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 19, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "578-86-9@69097-97-8", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2", "volume3d": "196.1", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "896", "fooddb_id": "FDB000655", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 4564493, "iupac_name": "4-hydroxy-5-methylfuran-3-one", "common_name": "19322-27-1", "smile": "CC1=C(C(=O)CO1)O", "molecular_weight": 114.1, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 0, "complexity": 157.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 114.032, "exact_mass": 114.032, "xlogp": "0.3", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "19322-27-1", "fema_number": "3635", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@heterocyclic compound", "inchi": "InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3", "volume3d": "86.5", "fooddb_flavor_profile": "bready@caramel@cotton@sweet@sugar@candy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008543", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bready@caramel@cotton@sweet@sugar@candy"}, {"pubchem_id": 644104, "iupac_name": "(2S)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one", "common_name": "CID 644104", "smile": "C(C(C1C(=O)C(=C(O1)O)O)O)O", "molecular_weight": 176.124, "hbd_count": 4, "hba_count": 6, "num_rotatablebonds": 2, "complexity": 232.0, "topological_polor_surfacearea": 107.0, "monoisotopic_mass": 176.032, "exact_mass": 176.032, "xlogp": "-1.8", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "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": null, "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@heterocyclic compound", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m1/s1", "volume3d": "120.2", "fooddb_flavor_profile": "grassy@very mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001224", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "grassy@very mild"}, {"pubchem_id": 8914, "iupac_name": "nonan-1-ol", "common_name": "1-Nonanol", "smile": "CCCCCCCCCO", "molecular_weight": 144.258, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 52.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 144.151, "exact_mass": 144.151, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "143-08-8@28473-21-4", "fema_number": "2789", "fema_flavor_profile": "Fat, Floral, Green, Oil", "odor": "floral odor@odor of citronella oil", "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "volume3d": "132.5", "fooddb_flavor_profile": "orange@rose@wet@fat@fresh@bitter@fatty@floral@oily@clean@dusty@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "770", "fooddb_id": "FDB003307", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@dusty@rose@fat@floral@green@clean@wet@orange@fresh@bitter@oily"}, {"pubchem_id": 439533, "iupac_name": "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one", "common_name": "Taxifolin", "smile": "C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O", "molecular_weight": 304.254, "hbd_count": 5, "hba_count": 7, "num_rotatablebonds": 1, "complexity": 428.0, "topological_polor_surfacearea": 127.0, "monoisotopic_mass": 304.058, "exact_mass": 304.058, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 22, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "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": "480-18-2", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@alcohol@secondary alcohol@phenol or hydroxyhetarene@1,2-diphenol@ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1", "volume3d": "218.0", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB030075", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 643139, "iupac_name": "(E)-hex-3-enal", "common_name": "3-Hexenal", "smile": "CCC=CCC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 64.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "69112-21-6@4440-65-7", "fema_number": "3923", "fema_flavor_profile": "Grass, Green, Green Leaf", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+", "volume3d": "89.1", "fooddb_flavor_profile": "leafy@apple@stem@tomato@melon@fruity@natural@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008084", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@apple@stem@tomato@melon@fruity@natural@green"}, {"pubchem_id": 17100, "iupac_name": "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol", "common_name": "alpha-TERPINEOL", "smile": "CC1=CCC(CC1)C(C)(C)O", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 168.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "8000-41-7@10482-56-1@2438-12-2@98-55-5", "fema_number": "3045", "fema_flavor_profile": "Anise, Fresh, Mint, Oil", "odor": "floral, lilac", "taste": "lime (distilled)@peach, floral (lilac) flavor@sweet, lime taste", "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3", "volume3d": "132.2", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 7895, "iupac_name": "pentan-2-one", "common_name": "2-Pentanone", "smile": "CCCC(=O)C", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 47.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "107-87-9", "fema_number": "2842", "fema_flavor_profile": "Fruit, Pungent", "odor": "characteristic acetone-like odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", "volume3d": "78.3", "fooddb_flavor_profile": "potato@alcohol@ether@ethereal@wine@banana@fishy@fruit@sweet@woody@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012547", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "potato@alcohol@ether@ethereal@wine@banana@fishy@fruit@sweet@woody@fruity"}, {"pubchem_id": 6251, "iupac_name": "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol", "common_name": "D-mannitol", "smile": "C(C(C(C(C(CO)O)O)O)O)O", "molecular_weight": 182.172, "hbd_count": 6, "hba_count": 6, "num_rotatablebonds": 5, "complexity": 105.0, "topological_polor_surfacearea": 121.0, "monoisotopic_mass": 182.079, "exact_mass": 182.079, "xlogp": "-3.1", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 4, "defined_atom_stereocenter_count": 4, "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": "69-65-8@87-78-5", "fema_number": null, "fema_flavor_profile": null, "odor": "odorless", "taste": "sweetish taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol", "inchi": "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1", "volume3d": "131.3", "fooddb_flavor_profile": "odorless", "super_sweet": "Sweet", "bitter": 0, "supersweetdb_id": "149", "bitterdb_id": null, "fooddb_id": "FDB001982", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless@sweet"}, {"pubchem_id": 8842, "iupac_name": "3,7-dimethyloct-6-en-1-ol", "common_name": "Citronellol", "smile": "CC(CCC=C(C)C)CCO", "molecular_weight": 156.269, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 112.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "68916-43-8@106-22-9@26489-01-0", "fema_number": "2309", "fema_flavor_profile": "Citrus, Green, Rose", "odor": "fresh rosy odor@rose odor", "taste": "bitter taste /d-citronellol/@sweet, peach-like flavor /l-citronellol/@taste characteristics at 20 ppm: floral, rose, sweet and green with fruity citrus nuances", "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3", "volume3d": "141.9", "fooddb_flavor_profile": "citrus@rose bud@rose@leather@waxy@floral@geranium", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "725", "fooddb_id": "FDB014490", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@bitter@citrus@rose@leather@geranium@floral@rose bud"}, {"pubchem_id": 802, "iupac_name": "2-(1H-indol-3-yl)acetic acid", "common_name": "indole-3-acetic acid", "smile": "C1=CC=C2C(=C1)C(=CN2)CC(=O)O", "molecular_weight": 175.187, "hbd_count": 2, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 205.0, "topological_polor_surfacearea": 53.1, "monoisotopic_mass": 175.063, "exact_mass": 175.063, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "87-51-4", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)", "volume3d": "137.9", "fooddb_flavor_profile": "sour@odorless@mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000933", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@odorless@mild"}, {"pubchem_id": 1140, "iupac_name": "toluene", "common_name": "toluene", "smile": "CC1=CC=CC=C1", "molecular_weight": 92.141, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 42.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 92.063, "exact_mass": 92.063, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "50643-04-4@108-88-3", "fema_number": null, "fema_flavor_profile": null, "odor": "sweet, pungent, benzene-like odor", "taste": null, "functional_groups": "aromatic compound", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", "volume3d": "80.1", "fooddb_flavor_profile": "paint@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012454", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "paint@sweet"}, {"pubchem_id": 5352438, "iupac_name": "[(Z)-hex-3-enyl] butanoate", "common_name": "16491-36-4", "smile": "CCCC(=O)OCCC=CCC", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 139.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "16491-36-4", "fema_number": "3402", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-", "volume3d": "148.3", "fooddb_flavor_profile": "apple@wine@fresh@fruity@metallic@buttery@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011407", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@wine@fresh@fruity@metallic@buttery@green"}, {"pubchem_id": 31265, "iupac_name": "ethyl hexanoate", "common_name": "Ethyl caproate", "smile": "CCCCCC(=O)OCC", "molecular_weight": 144.214, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 89.3, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "123-66-0", "fema_number": "2439", "fema_flavor_profile": "Apple Peel, Brandy, Fruit Gum, Overripe Fruit, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3", "volume3d": "125.7", "fooddb_flavor_profile": "pineapple@apple peel@waxy@banana@fruit@sweet@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019921", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@apple peel@waxy@banana@fruit@sweet@fruity@green"}, {"pubchem_id": 5280804, "iupac_name": "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one", "common_name": "Isoquercitrin", "smile": "C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O", "molecular_weight": 464.379, "hbd_count": 8, "hba_count": 12, "num_rotatablebonds": 4, "complexity": 758.0, "topological_polor_surfacearea": 207.0, "monoisotopic_mass": 464.095, "exact_mass": 464.095, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 33, "atom_stereo_count": 5, "defined_atom_stereocenter_count": 5, "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": "482-35-9", "fema_number": null, "fema_flavor_profile": null, "odor": "soln of good grades are practically odorless@almost odorless", "taste": "soln of good grades are practically tasteless@poorer quality (dark) grades have unpleasant flavor and odor, probably due to tannic acid", "functional_groups": "carbonyl compound@acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@phenol or hydroxyhetarene@1,2-diphenol@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1", "volume3d": "323.4", "fooddb_flavor_profile": "odorless", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016389", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless"}, {"pubchem_id": 4788, "iupac_name": "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one", "common_name": "phloretin", "smile": "C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O", "molecular_weight": 274.272, "hbd_count": 4, "hba_count": 5, "num_rotatablebonds": 4, "complexity": 312.0, "topological_polor_surfacearea": 98.0, "monoisotopic_mass": 274.084, "exact_mass": 274.084, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "60-82-2", "fema_number": "4390", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2", "volume3d": "210.4", "fooddb_flavor_profile": "odorless", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "909", "fooddb_id": "FDB015553", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless@bitter"}, {"pubchem_id": 5320250, "iupac_name": "(3Z)-3,7-dimethylocta-1,3,6-triene", "common_name": "(Z)-Beta-Ocimene", "smile": "CC(=CCC=C(C)C=C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 3, "complexity": 155.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3338-55-4", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-", "volume3d": "129.0", "fooddb_flavor_profile": "citrus@warm@herb@floral@sweet@flower", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001462", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@warm@herb@floral@sweet@flower"}, {"pubchem_id": 8048, "iupac_name": "ethyl decanoate", "common_name": "Ethyl Decanoate", "smile": "CCCCCCCCCC(=O)OCC", "molecular_weight": 200.322, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 200.178, "exact_mass": 200.178, "xlogp": "4.6", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "110-38-3", "fema_number": "2432", "fema_flavor_profile": "Brandy, Grape, Pear", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3", "volume3d": "177.4", "fooddb_flavor_profile": "apple@brandy@waxy@grape@oily@sweet@fruity@pear", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002986", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@brandy@waxy@grape@oily@sweet@fruity@pear"}, {"pubchem_id": 79803, "iupac_name": "3,4-dihydro-2H-pyrrole", "common_name": "1-Pyrroline", "smile": "C1CC=NC1", "molecular_weight": 69.107, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 47.6, "topological_polor_surfacearea": 12.4, "monoisotopic_mass": 69.058, "exact_mass": 69.058, "xlogp": "-0.3", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "5724-81-2", "fema_number": "3898", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "imine@heterocyclic compound", "inchi": "InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2", "volume3d": "60.9", "fooddb_flavor_profile": "shrimp@ammoniacal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008292", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "shrimp@ammoniacal"}, {"pubchem_id": 12813, "iupac_name": "5-hexyloxolan-2-one", "common_name": "gamma-Decalactone", "smile": "CCCCCCC1CCC(=O)O1", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 143.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "706-14-9", "fema_number": "2360", "fema_flavor_profile": "Fat, Fruit, Lactone, Peach", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3", "volume3d": "145.7", "fooddb_flavor_profile": "peach@coconut@caramel@fat@waxy@fresh@oily@fatty@sweet@fruity@strong@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB018947", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@caramel@fat@waxy@fresh@oily@fatty@sweet@fruity@strong@buttery"}, {"pubchem_id": 8164, "iupac_name": "octyl acetate", "common_name": "Octyl acetate", "smile": "CCCCCCCCOC(=O)C", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.4", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "112-14-1", "fema_number": "2806", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3", "volume3d": "151.6", "fooddb_flavor_profile": "herbal@waxy@earthy@mushroom@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017993", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@waxy@earthy@mushroom@green"}, {"pubchem_id": 637520, "iupac_name": "methyl (E)-3-phenylprop-2-enoate", "common_name": "Methyl cinnamate", "smile": "COC(=O)C=CC1=CC=CC=C1", "molecular_weight": 162.188, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 167.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 162.068, "exact_mass": 162.068, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1754-62-7@103-26-4", "fema_number": "2698", "fema_flavor_profile": "Balsamic, Strawberry", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene@aromatic compound", "inchi": "InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+", "volume3d": "136.0", "fooddb_flavor_profile": "balsam@sweet@cherry@strawberry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB029756", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsam@sweet@cherry@strawberry"}, {"pubchem_id": 26447, "iupac_name": "(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one", "common_name": "Menthone", "smile": "CC1CCC(C(=O)C1)C(C)C", "molecular_weight": 154.253, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 149.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "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": "14073-97-3@89-80-5", "fema_number": "2667", "fema_flavor_profile": "Green, Fresh, Mint", "odor": "slight peppermint odor@characteristic odor similar to menthol", "taste": "bitter", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1", "volume3d": "132.8", "fooddb_flavor_profile": "herbal@peppermint@bitter@menthol@camphoraceous@raspberry@deep@camphor", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "299", "fooddb_id": "FDB013800", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "menthol@camphor@peppermint@deep@herbal@raspberry@bitter@camphoraceous"}, {"pubchem_id": 5281515, "iupac_name": "(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene", "common_name": "Beta-Caryophyllene", "smile": "CC1=CCCC(=C)C2CC(C2CC1)(C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 293.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "4.4", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "87-44-5", "fema_number": "2252", "fema_flavor_profile": "Fried, Spice, Wood", "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1", "volume3d": "181.1", "fooddb_flavor_profile": "spice@clove@sweet@woody@wood@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015736", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spice@clove@sweet@woody@wood@dry"}, {"pubchem_id": 7762, "iupac_name": "ethyl butanoate", "common_name": "Ethyl Butyrate", "smile": "CCCC(=O)OCC", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "105-54-4", "fema_number": "2427", "fema_flavor_profile": "Apple, Butter, Cheese, Pineapple, Strawberry", "odor": "pineapple odor", "taste": "sweet, pineapple taste@can be tasted in water at a level of 0.450 ppm and at 0.015 ppm in milk", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3", "volume3d": "99.7", "fooddb_flavor_profile": "apple@pineapple@banana@fruit@fruity@juicy@cognac", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012082", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@banana@fruit@fruity@juicy@cognac"}, {"pubchem_id": 5352463, "iupac_name": "[(E)-hex-2-enyl] propanoate", "common_name": "2-Hexenyl propanoate", "smile": "CCCC=CCOC(=O)CC", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 128.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "53398-80-4", "fema_number": "3932", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+", "volume3d": "136.5", "fooddb_flavor_profile": "apple@pear@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017570", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pear@fruity@green"}, {"pubchem_id": 6184, "iupac_name": "hexanal", "common_name": "Hexanal", "smile": "CCCCCC=O", "molecular_weight": 100.161, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 41.4, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "66-25-1", "fema_number": "2557", "fema_flavor_profile": "Apple, Fat, Fresh, Green, Oil", "odor": "characteristic fruity odor (on dilution)@strong, green grass odor@sharp, aldehyde odor", "taste": "characeteristic fruity taste (on dilution)@green, woody, vegetative, apple, grassy, citrus and orange with a fresh lingering aftertaste", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", "volume3d": "91.4", "fooddb_flavor_profile": "leafy@grass@sweaty@tallow@fat@fresh@fatty@fruity@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008068", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@grass@sweaty@tallow@fat@fresh@fatty@fruity@aldehydic@green"}, {"pubchem_id": 8122, "iupac_name": "ethyl octadecanoate", "common_name": "Ethyl Stearate", "smile": "CCCCCCCCCCCCCCCCCC(=O)OCC", "molecular_weight": 312.538, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 18, "complexity": 226.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 312.303, "exact_mass": 312.303, "xlogp": "8.9", "charge": 0, "heavy_atom_count": 22, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "111-61-5", "fema_number": "3490", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3", "volume3d": null, "fooddb_flavor_profile": "waxy@mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012441", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@mild"}, {"pubchem_id": 1549026, "iupac_name": "[(2E)-3,7-dimethylocta-2,6-dienyl] acetate", "common_name": "Geranyl Acetate", "smile": "CC(=CCCC(=CCOC(=O)C)C)C", "molecular_weight": 196.29, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 233.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 196.146, "exact_mass": 196.146, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "33843-18-4@16409-44-2@68311-13-7@105-87-3", "fema_number": "2509", "fema_flavor_profile": "Lavender, Rose", "odor": "odor of lavender@sweet, fruity-floral, rosy, somewhat green and remotely lavender-like odor of moderate tenacity.@sweet, fragrant odor", "taste": "taste threshold values: taste characteristics at 20 ppm: green, floral, fruity with a citrus nuance@sweet, fruity, overall nondescript taste with notes resembling those of banana, pear, apple and peach, but not a purely sweet aftertaste.", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+", "volume3d": "172.4", "fooddb_flavor_profile": "rose@waxy@bitter@floral@lavender@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "741", "fooddb_id": "FDB013794", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@rose@lavender@green@floral@bitter"}, {"pubchem_id": 11128, "iupac_name": "2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile", "common_name": "Linamarin", "smile": "CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O", "molecular_weight": 247.247, "hbd_count": 4, "hba_count": 7, "num_rotatablebonds": 3, "complexity": 311.0, "topological_polor_surfacearea": 123.0, "monoisotopic_mass": 247.106, "exact_mass": 247.106, "xlogp": "-1.8", "charge": 0, "heavy_atom_count": 17, "atom_stereo_count": 5, "defined_atom_stereocenter_count": 5, "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": "554-35-8", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": "bitter", "functional_groups": "acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@carbonitrile@heterocyclic compound", "inchi": "InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1", "volume3d": "176.8", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "282", "fooddb_id": "FDB011809", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 8723, "iupac_name": "2-methylbutan-1-ol", "common_name": "2-Methyl-1-Butanol", "smile": "CCC(C)CO", "molecular_weight": 88.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 27.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 88.089, "exact_mass": 88.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "1565-80-6@137-32-6@34713-94-5", "fema_number": "3998", "fema_flavor_profile": "Fish Oil, Green, Malt, Onion, Wine", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3", "volume3d": "79.8", "fooddb_flavor_profile": "roasted@onion@malt@wine@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012107", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "roasted@onion@malt@wine@fruity"}, {"pubchem_id": 957, "iupac_name": "octan-1-ol", "common_name": "1-octanol", "smile": "CCCCCCCCO", "molecular_weight": 130.231, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 43.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 130.136, "exact_mass": 130.136, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "220713-26-8@67700-96-3@111-87-5@68603-15-6", "fema_number": "2800", "fema_flavor_profile": "Bitter Almond, Burnt Matches, Fat, Floral", "odor": "fresh orange rose odor@penetrating aromatic odor", "taste": "oily, sweet, slightly herbaceous taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "volume3d": "119.3", "fooddb_flavor_profile": "burnt@orange@rose@waxy@chemical@metal@aldehydic@mushroom@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012583", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "burnt@orange@rose@waxy@chemical@metal@aldehydic@mushroom@green"}, {"pubchem_id": 12756, "iupac_name": "5-ethyloxolan-2-one", "common_name": "gamma-Caprolactone", "smile": "CCC1CCC(=O)O1", "molecular_weight": 114.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 98.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 114.068, "exact_mass": 114.068, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "695-06-7", "fema_number": "2556", "fema_flavor_profile": "Onion", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3", "volume3d": "93.8", "fooddb_flavor_profile": "coconut@tobacco@coumarin@herbal@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008075", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@tobacco@coumarin@herbal@sweet"}, {"pubchem_id": 5363388, "iupac_name": "[(Z)-hex-3-enyl] acetate", "common_name": "cis-3-Hexenyl acetate", "smile": "CCC=CCCOC(=O)C", "molecular_weight": 142.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 116.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 142.099, "exact_mass": 142.099, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3681-71-8@1708-82-3", "fema_number": "3171", "fema_flavor_profile": "Banana, Candy, Floral, Green", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-", "volume3d": "122.9", "fooddb_flavor_profile": "apple@fresh@banana@sweet@fruity@grassy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019927", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@fresh@banana@sweet@fruity@grassy@green"}, {"pubchem_id": 8094, "iupac_name": "heptanoic acid", "common_name": "Heptanoic Acid", "smile": "CCCCCCC(=O)O", "molecular_weight": 130.187, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "111-14-8", "fema_number": "3348", "fema_flavor_profile": "Apricot, Floral, Sour", "odor": "disagreeable, rancid odor@faint tallow-like odor when spectroscopically pure.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)", "volume3d": "112.3", "fooddb_flavor_profile": "sour@cheesy@sweat@rancid@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008051", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@cheesy@sweat@rancid@cheese"}, {"pubchem_id": 338, "iupac_name": "2-hydroxybenzoic acid", "common_name": "salicylic acid", "smile": "C1=CC=C(C(=C1)C(=O)O)O", "molecular_weight": 138.122, "hbd_count": 2, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 133.0, "topological_polor_surfacearea": 57.5, "monoisotopic_mass": 138.032, "exact_mass": 138.032, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "97952-82-4@69-72-7@29656-58-4@94891-34-6", "fema_number": "3985", "fema_flavor_profile": null, "odor": "synthetic acid is odorless", "taste": "acrid taste@it has sweetish, afterward acrid, taste", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)", "volume3d": "105.1", "fooddb_flavor_profile": "nutty@faint@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000882", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nutty@faint@phenolic"}, {"pubchem_id": 11005, "iupac_name": "tetradecanoic acid", "common_name": "Tetradecanoic acid", "smile": "CCCCCCCCCCCCCC(=O)O", "molecular_weight": 228.376, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 12, "complexity": 155.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 228.209, "exact_mass": 228.209, "xlogp": "5.3", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "544-63-8", "fema_number": "2764", "fema_flavor_profile": "Burnt, Cheese, Harsh, Oil", "odor": "the odor should be faint with no rancidity.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)", "volume3d": "203.4", "fooddb_flavor_profile": "fatty@soapy@waxy@coconut", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002890", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@soapy@waxy@coconut"}, {"pubchem_id": 2733294, "iupac_name": "[(E)-hex-2-enyl] acetate", "common_name": "trans-2-Hexenyl acetate", "smile": "CCCC=CCOC(=O)C", "molecular_weight": 142.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 116.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 142.099, "exact_mass": 142.099, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "10094-40-3@2497-18-9", "fema_number": "2564", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+", "volume3d": "123.6", "fooddb_flavor_profile": "banana peel@apple skin@privet@fresh@waxy@sweet@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019924", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "banana peel@apple skin@privet@fresh@waxy@sweet@green"}, {"pubchem_id": 1183, "iupac_name": "4-hydroxy-3-methoxybenzaldehyde", "common_name": "vanillin", "smile": "COC1=C(C=CC(=C1)C=O)O", "molecular_weight": 152.149, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 135.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 152.047, "exact_mass": 152.047, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "121-33-5@121-33-5, 84650-63-5", "fema_number": "3107", "fema_flavor_profile": "Vanilla", "odor": "sweetish smell@pleasant aromatic vanilla odor", "taste": "pleasant vanilla taste", "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3", "volume3d": "118.8", "fooddb_flavor_profile": "vanilla@chocolate@sweet@creamy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000838", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "vanilla@chocolate@sweet@creamy"}, {"pubchem_id": 7151, "iupac_name": "methyl pyridine-3-carboxylate", "common_name": "Methyl Nicotinate", "smile": "COC(=O)C1=CN=CC=C1", "molecular_weight": 137.138, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 125.0, "topological_polor_surfacearea": 39.2, "monoisotopic_mass": 137.048, "exact_mass": 137.048, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "93-60-7", "fema_number": "3709", "fema_flavor_profile": "Heat", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3", "volume3d": "108.1", "fooddb_flavor_profile": "tobacco@herbal@warm", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001015", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@herbal@warm"}, {"pubchem_id": 12232, "iupac_name": "(methyldisulfanyl)methane", "common_name": "Dimethyl disulfide", "smile": "CSSC", "molecular_weight": 94.19, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 6.0, "topological_polor_surfacearea": 50.6, "monoisotopic_mass": 93.991, "exact_mass": 93.991, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "624-92-0", "fema_number": "3536", "fema_flavor_profile": "Cabbage, Garlic, Onion", "odor": "garlic-like@sulfurous@diffuse, intense onion odor", "taste": null, "functional_groups": "disulfide@sulfenic acid derivative", "inchi": "InChI=1S/C2H6S2/c1-3-4-2/h1-2H3", "volume3d": "72.3", "fooddb_flavor_profile": "citrus@cabbage@sulfurous@putrid@wine_like@onion@vegetable@fatty@floral@earthy@woody@fruity@herbaceous@nutty@meaty@spicy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003491", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@cabbage@sulfurous@putrid@wine_like@onion@vegetable@fatty@floral@earthy@woody@fruity@herbaceous@nutty@meaty@spicy@green"}, {"pubchem_id": 30914, "iupac_name": "1-pyrazin-2-ylethanone", "common_name": "Acetylpyrazine", "smile": "CC(=O)C1=NC=CN=C1", "molecular_weight": 122.127, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 114.0, "topological_polor_surfacearea": 42.8, "monoisotopic_mass": 122.048, "exact_mass": 122.048, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "22047-25-2", "fema_number": "3126", "fema_flavor_profile": "Roast, Roasted Corn, Toasted Cereal", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3", "volume3d": "97.0", "fooddb_flavor_profile": "roast@chocolate@hazelnut@tomato@bitter@bread crust@coffee@nutty@popcorn@corn@chip", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "689", "fooddb_id": "FDB008545", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tomato@coffee@corn@chocolate@nutty@bread crust@roast@hazelnut@popcorn@bitter@chip"}, {"pubchem_id": 62424, "iupac_name": "pentane-2-thiol", "common_name": "2-Pentanethiol", "smile": "CCCC(C)S", "molecular_weight": 104.211, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 27.1, "topological_polor_surfacearea": 1.0, "monoisotopic_mass": 104.066, "exact_mass": 104.066, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "2084-19-7@110503-18-9", "fema_number": "3792", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "thiol (sulfanyl compound)@alkylthiol", "inchi": "InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3", "volume3d": "89.0", "fooddb_flavor_profile": "gassy@sulfury", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020872", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "gassy@sulfury"}, {"pubchem_id": 5280511, "iupac_name": "(Z)-3-phenylprop-2-en-1-ol", "common_name": "(Z)-cinnamyl alcohol", "smile": "C1=CC=C(C=C1)C=CCO", "molecular_weight": 134.178, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 101.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 134.073, "exact_mass": 134.073, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "104-54-1@4510-34-3", "fema_number": null, "fema_flavor_profile": null, "odor": "odor of hyacinth@pleasant, floral odor", "taste": "bitter taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene@aromatic compound", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-", "volume3d": "116.0", "fooddb_flavor_profile": "oil@powdery@cinnamic@bitter@sweet@balsam@hyacinth@spicy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000887", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@powdery@cinnamic@bitter@sweet@balsam@hyacinth@spicy@green"}, {"pubchem_id": 14896, "iupac_name": "6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane", "common_name": "Beta-Pinene", "smile": "CC1(C2CCC(=C)C1C2)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 177.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "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": "127-91-3@25719-60-2@127-91-3, 18172-67-3", "fema_number": "2903", "fema_flavor_profile": "Pine, Polish, Wood", "odor": "characteristic turpentine odor@dry, woody or resinous aroma@piney, turpentine-like odor@terpene odor", "taste": "piney, turpentine-like taste", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3", "volume3d": "119.6", "fooddb_flavor_profile": "resinous@resin@turpentine@green@hay@woody@pine@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015464", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "resinous@resin@turpentine@green@hay@woody@pine@dry"}, {"pubchem_id": 5315892, "iupac_name": "(E)-3-phenylprop-2-en-1-ol", "common_name": "cinnamyl alcohol", "smile": "C1=CC=C(C=C1)C=CCO", "molecular_weight": 134.178, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 101.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 134.073, "exact_mass": 134.073, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "4407-36-7@104-54-1", "fema_number": "2294", "fema_flavor_profile": "Floral, Honey, Oil", "odor": "odor of hyacinth@pleasant, floral odor", "taste": "bitter taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene@aromatic compound", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+", "volume3d": "116.6", "fooddb_flavor_profile": "powdery@cinnamic@sweet@balsam@hyacinth@spicy@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "743", "fooddb_id": "FDB000888", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hyacinth@spicy@powdery@sweet@cinnamic@balsam@green@bitter"}, {"pubchem_id": 26808, "iupac_name": "2,3,5-trimethylpyrazine", "common_name": "2,3,5-Trimethylpyrazine", "smile": "CC1=CN=C(C(=N1)C)C", "molecular_weight": 122.171, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 92.9, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 122.084, "exact_mass": 122.084, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "14667-55-1", "fema_number": "3244", "fema_flavor_profile": "Cocoa, Earth, Must, Potato, Roast", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3", "volume3d": "102.5", "fooddb_flavor_profile": "hazelnut@roast@roasted@powdery@potato@must@musty@earthy@cocoa@peanut@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008527", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hazelnut@roast@roasted@powdery@potato@must@musty@earthy@cocoa@peanut@nutty"}, {"pubchem_id": 996, "iupac_name": "phenol", "common_name": "phenol", "smile": "C1=CC=C(C=C1)O", "molecular_weight": 94.113, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 46.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 94.042, "exact_mass": 94.042, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "63496-48-0@61788-41-8@73607-76-8@65996-83-0@108-95-2@84650-60-2@27073-41-2@68071-29-4", "fema_number": "3223", "fema_flavor_profile": null, "odor": "distinct aromatic, somewhat sickening sweet and acrid odor, discernable at 0.5 to 5 ppm@sweet, tarry odor@somewhat sickeningly sweet and acrid", "taste": "sharp, burning taste@when in very weak solution it has a sweetish taste.", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", "volume3d": "79.5", "fooddb_flavor_profile": "phenol@plastic@rubber@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000893", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "phenol@plastic@rubber@phenolic"}, {"pubchem_id": 15394, "iupac_name": "pent-1-en-3-one", "common_name": "Ethyl Vinyl Ketone", "smile": "CCC(=O)C=C", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 64.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "1629-58-9", "fema_number": "3382", "fema_flavor_profile": "Fish, Green, Mustard, Pungent", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3", "volume3d": "76.1", "fooddb_flavor_profile": "peppery@mustard@garlic@onion@fish@pungent", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008243", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peppery@mustard@garlic@onion@fish@pungent"}, {"pubchem_id": 7858, "iupac_name": "prop-2-en-1-ol", "common_name": "Allyl Alcohol", "smile": "C=CCO", "molecular_weight": 58.08, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 17.2, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 58.042, "exact_mass": 58.042, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "107-18-6@62309-52-8", "fema_number": null, "fema_flavor_profile": null, "odor": "pungent, mustard-like odor", "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2", "volume3d": "52.6", "fooddb_flavor_profile": "mustard@pungent", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008312", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mustard@pungent"}, {"pubchem_id": 429065, "iupac_name": "ethyl (E)-but-2-enoate", "common_name": "Ethyl Crotonate", "smile": "CCOC(=O)C=CC", "molecular_weight": 114.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 94.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 114.068, "exact_mass": 114.068, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "623-70-1@10544-63-5", "fema_number": "3486", "fema_flavor_profile": "Tropical Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+", "volume3d": "97.6", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 5284507, "iupac_name": "(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol", "common_name": "Nerolidol", "smile": "CC(=CCCC(=CCCC(C)(C=C)O)C)C", "molecular_weight": 222.372, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 269.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 222.198, "exact_mass": 222.198, "xlogp": "4.6", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "40716-66-3@7212-44-4@142-50-7", "fema_number": "2772", "fema_flavor_profile": "Fir, Linoleum, Pine", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+", "volume3d": "201.1", "fooddb_flavor_profile": "citrus@wax@waxy@floral@woody@wood@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014378", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@wax@waxy@floral@woody@wood@flower@green"}, {"pubchem_id": 784, "iupac_name": "hydrogen peroxide", "common_name": "hydrogen peroxide", "smile": "OO", "molecular_weight": 34.014, "hbd_count": 2, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 0.0, "topological_polor_surfacearea": 40.5, "monoisotopic_mass": 34.005, "exact_mass": 34.005, "xlogp": "-0.9", "charge": 0, "heavy_atom_count": 2, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "7722-84-1", "fema_number": null, "fema_flavor_profile": null, "odor": "odorless, or having an odor resembling that of ozone@... slightly sharp odor ...", "taste": "slightly acid@bitter", "functional_groups": "hydroperoxide", "inchi": "InChI=1S/H2O2/c1-2/h1-2H", "volume3d": "24.6", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "248", "fooddb_id": "FDB030909", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 15094, "iupac_name": "7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene", "common_name": "7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene", "smile": "CC1=CC2C(CC1)C(=C)CCC2C(C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 282.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 3, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 3, "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": "24268-39-1", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3", "volume3d": "178.1", "fooddb_flavor_profile": "spice@herbal@woody@wood@herb", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017448", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spice@herbal@woody@wood@herb"}, {"pubchem_id": 8892, "iupac_name": "hexanoic acid", "common_name": "Hexanoic Acid", "smile": "CCCCCC(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "70248-25-8@68603-84-9@142-62-1", "fema_number": "2559", "fema_flavor_profile": "Cheese, Oil, Pungent, Sour", "odor": "characteristic goat-like odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)", "volume3d": "99.3", "fooddb_flavor_profile": "fatty@sour@sweat@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013897", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@sour@sweat@cheese"}, {"pubchem_id": 7462, "iupac_name": "1-methyl-4-propan-2-ylcyclohexa-1,3-diene", "common_name": "Alpha-Terpinene", "smile": "CC1=CC=C(CC1)C(C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 171.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "99-86-5", "fema_number": "3558", "fema_flavor_profile": "Lemon", "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3", "volume3d": "122.5", "fooddb_flavor_profile": "lemon@citrus@herbal@woody@camphoraceous@terpene@medicinal", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "757", "fooddb_id": "FDB015967", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@terpene@medicinal@herbal@woody@bitter@camphoraceous"}, {"pubchem_id": 638014, "iupac_name": "(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one", "common_name": "Beta-Ionone", "smile": "CC1=C(C(CCC1)(C)C)C=CC(=O)C", "molecular_weight": 192.302, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 292.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 192.151, "exact_mass": 192.151, "xlogp": "2.9", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "8013-90-9@14901-07-6@85949-43-5@79-77-6", "fema_number": "2595", "fema_flavor_profile": "Floral, Violet", "odor": "warm woody, dry, and fruity odor@odor reminiscent of cedar wood@violet-like upon dilution", "taste": "woody, berry, floral, green and fruity", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+", "volume3d": "167.1", "fooddb_flavor_profile": "violet@orange@powdery@jam@seaweed@floral@woody@orris@raspberry@flower@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015469", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "violet@orange@powdery@jam@seaweed@floral@woody@orris@raspberry@flower@dry"}, {"pubchem_id": 853433, "iupac_name": "2-methoxy-4-[(E)-prop-1-enyl]phenol", "common_name": "Isoeugenol", "smile": "CC=CC1=CC(=C(C=C1)O)OC", "molecular_weight": 164.204, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 154.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 164.084, "exact_mass": 164.084, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "5932-68-3@97-54-1", "fema_number": "2468", "fema_flavor_profile": "Flower, Fragrant", "odor": "spice-clove odor", "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@alkene@aromatic compound", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+", "volume3d": "137.1", "fooddb_flavor_profile": "carnation@clove@floral@sweet@woody@flower@spicy@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012403", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "carnation@clove@floral@sweet@woody@flower@spicy@phenolic"}, {"pubchem_id": 8038, "iupac_name": "2-methylpropyl acetate", "common_name": "Isobutyl Acetate", "smile": "CC(C)COC(=O)C", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 76.6, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "110-19-0", "fema_number": "2175", "fema_flavor_profile": "Apple, Banana, Floral, Herb", "odor": "fruit-like odor@fruity, floral odor@fruity (currant-pear), floral (hyacinth-rose) odor@solventy nail polish-like odor", "taste": "characteristic ether-like, slightly bitter flavor@banana taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3", "volume3d": "99.3", "fooddb_flavor_profile": "apple@ethereal@banana@bitter@fruit@sweet@fruity@tropical", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "721", "fooddb_id": "FDB003275", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@sweet@fruity@tropical@fruit@ethereal@bitter@banana"}, {"pubchem_id": 442501, "iupac_name": "2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol", "common_name": "(+)-alpha-Terpineol", "smile": "CC1=CCC(CC1)C(C)(C)O", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 168.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 1, "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": "7785-53-7@98-55-5", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1", "volume3d": "132.0", "fooddb_flavor_profile": "oil@mint@citrus@lilac@floral@woody@anise@terpene@pine", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014552", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@mint@citrus@lilac@floral@woody@anise@terpene@pine"}, {"pubchem_id": 7476, "iupac_name": "1-(4-methoxyphenyl)ethanone", "common_name": "4'-Methoxyacetophenone", "smile": "CC(=O)C1=CC=C(C=C1)OC", "molecular_weight": 150.177, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 135.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 150.068, "exact_mass": 150.068, "xlogp": "1.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "100-06-1", "fema_number": "2005", "fema_flavor_profile": "Bitter", "odor": "pleasant odor@hawthorn odor@similar to that of p-methylacetopheneone, suggestive of hawthorn and floral note of heliotrope", "taste": "bitter and unpleasant taste", "functional_groups": "carbonyl compound@ketone@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3", "volume3d": "123.8", "fooddb_flavor_profile": "butter@caramel@powdery@balsamic@vanilla@anisic@bitter@sweet@hawthorn@acacia", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "714", "fooddb_id": "FDB010502", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@anisic@powdery@sweet@balsamic@hawthorn@caramel@acacia@bitter@vanilla"}, {"pubchem_id": 247, "iupac_name": "2-(trimethylazaniumyl)acetate", "common_name": "betaine", "smile": "C[N+](C)(C)CC(=O)[O-]", "molecular_weight": 117.148, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 87.6, "topological_polor_surfacearea": 40.1, "monoisotopic_mass": 117.079, "exact_mass": 117.079, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "107-43-7@590-46-5", "fema_number": "4223", "fema_flavor_profile": "Savory, Umami", "odor": null, "taste": "sweet", "functional_groups": "cation@anion@quaternary ammonium salt@carboxylic acid derivative@carboxylic acid salt", "inchi": "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3", "volume3d": "97.0", "fooddb_flavor_profile": "bland", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009020", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bland"}, {"pubchem_id": 16666, "iupac_name": "(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol", "common_name": "l-Menthol", "smile": "CC1CCC(C(C1)O)C(C)C", "molecular_weight": 156.269, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 120.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.0", "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": "20747-49-3@2216-51-5@89-78-1@491-02-1", "fema_number": "2665", "fema_flavor_profile": "Mint, Cool", "odor": "peppermint odor", "taste": "peppermint taste", "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "volume3d": "134.3", "fooddb_flavor_profile": "cooling@tobacco@mentholic@peppermint@camphoraceous@minty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014499", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cooling@tobacco@mentholic@peppermint@camphoraceous@minty"}, {"pubchem_id": 8175, "iupac_name": "decanal", "common_name": "Decanal", "smile": "CCCCCCCCCC=O", "molecular_weight": 156.269, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 8, "complexity": 78.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "112-31-2@112-81-2", "fema_number": "2362", "fema_flavor_profile": "Floral, Fried, Orange Peel, Penetrating, Tallow", "odor": "floral-fatty odor@citrus odor@similar to that of an orange peel@penetrating, sweet, waxy, floral, citrus, pronounced fatty odor that develops a floral character on dilution", "taste": "fatty, citrus-like odor@sharp, orange flavor", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3", "volume3d": "143.3", "fooddb_flavor_profile": "citrus@soap@orange peel@tallow@waxy@floral@sweet@aldehydic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012768", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@soap@orange peel@tallow@waxy@floral@sweet@aldehydic"}, {"pubchem_id": 2758, "iupac_name": "2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane", "common_name": "Eucalyptol", "smile": "CC1(C2CCC(O1)(CC2)C)C", "molecular_weight": 154.253, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 164.0, "topological_polor_surfacearea": 9.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "8024-53-1@470-82-6@8000-48-4", "fema_number": "2465", "fema_flavor_profile": "Camphor, Cool, Eucalyptol, Mint", "odor": "camphor-like odor", "taste": "eucalyptus, bitter-sweet flavor@pungent, cooling, spicy taste", "functional_groups": "ether@dialkyl ether@heterocyclic compound", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3", "volume3d": "128.0", "fooddb_flavor_profile": "mint@pepper@herbal@eucalyptus@sweet@camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014616", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@pepper@herbal@eucalyptus@sweet@camphor"}, {"pubchem_id": 7654, "iupac_name": "2-phenylethyl acetate", "common_name": "Phenethyl acetate", "smile": "CC(=O)OCCC1=CC=CC=C1", "molecular_weight": 164.204, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 137.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 164.084, "exact_mass": 164.084, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "103-45-7", "fema_number": "2857", "fema_flavor_profile": "Flower, Honey, Rose", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3", "volume3d": "136.9", "fooddb_flavor_profile": "tobacco@rose@floral@sweet@honey@fruity@tropical", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012153", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@rose@floral@sweet@honey@fruity@tropical"}, {"pubchem_id": 11251, "iupac_name": "3-methylbutan-2-one", "common_name": "3-Methyl-2-Butanone", "smile": "CC(C)C(=O)C", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 55.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "563-80-4", "fema_number": null, "fema_flavor_profile": null, "odor": "the odor threshold lies between 1.9 and 3.1 ppm (6.8 and 11 mg/cu m). acetone-like odor.@acetone-like odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3", "volume3d": "77.9", "fooddb_flavor_profile": "camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB006736", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "camphor"}, {"pubchem_id": 11552, "iupac_name": "3-methylbutanal", "common_name": "3-Methylbutanal", "smile": "CC(C)CC=O", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 39.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "590-86-3", "fema_number": "2692", "fema_flavor_profile": null, "odor": "apple-like odor@powerful penetrating, acrid odor", "taste": "at very low levels the flavor is warm, herbaceous, slightly fruit, and nut-like", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3", "volume3d": "77.9", "fooddb_flavor_profile": "peach@sour@chocolate@ethereal@malt@fatty@aldehydic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003285", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@sour@chocolate@ethereal@malt@fatty@aldehydic"}, {"pubchem_id": 999, "iupac_name": "2-phenylacetic acid", "common_name": "Phenylacetic Acid", "smile": "C1=CC=C(C=C1)CC(=O)O", "molecular_weight": 136.15, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 114.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 136.052, "exact_mass": 136.052, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "103-82-2", "fema_number": "2878", "fema_flavor_profile": "Caramel, Floral, Flower, Honey", "odor": "floral odor@has a sweet honey-like odor when diluted@the odor of the concentrated solution is suffocating and unpleasant.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)", "volume3d": "111.0", "fooddb_flavor_profile": "honeysuckle@sour@waxy@floral@sweet@honey@civet@flower", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010558", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "honeysuckle@sour@waxy@floral@sweet@honey@civet@flower"}, {"pubchem_id": 5352539, "iupac_name": "[(Z)-hex-3-enyl] 2-methylpropanoate", "common_name": "41519-23-7", "smile": "CCC=CCCOC(=O)C(C)C", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 148.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "2.9", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "57859-47-9@41519-23-7", "fema_number": "3929", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-", "volume3d": "148.0", "fooddb_flavor_profile": "apple@cut grass@fruity@pear@cut privet@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019925", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@cut grass@fruity@pear@cut privet@green"}, {"pubchem_id": 6561, "iupac_name": "2-methylpropanal", "common_name": "Isobutyraldehyde", "smile": "CC(C)C=O", "molecular_weight": 72.107, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 30.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 72.058, "exact_mass": 72.058, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "78-84-2", "fema_number": "2220", "fema_flavor_profile": "Burnt, Caramel, Cocoa, Green, Malt", "odor": "extremely sharp@pungent odor", "taste": "fruity taste", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", "volume3d": "65.1", "fooddb_flavor_profile": "malt@fresh@floral@pungent@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003271", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "malt@fresh@floral@pungent@aldehydic@green"}, {"pubchem_id": 439246, "iupac_name": "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one", "common_name": "naringenin", "smile": "C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O", "molecular_weight": 272.256, "hbd_count": 3, "hba_count": 5, "num_rotatablebonds": 1, "complexity": 363.0, "topological_polor_surfacearea": 87.0, "monoisotopic_mass": 272.068, "exact_mass": 272.068, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 1, "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": "480-41-1", "fema_number": "4797", "fema_flavor_profile": "Can help to reduce the bitter character of certain flavor formulations", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1", "volume3d": "203.4", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000678", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 7800, "iupac_name": "ethyl dodecanoate", "common_name": "Ethyl dodecanoate", "smile": "CCCCCCCCCCCC(=O)OCC", "molecular_weight": 228.376, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 12, "complexity": 155.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 228.209, "exact_mass": 228.209, "xlogp": "5.6", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "106-33-2", "fema_number": "2441", "fema_flavor_profile": "Floral, Fruit, Leaf", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3", "volume3d": "203.8", "fooddb_flavor_profile": "waxy@floral@sweet@clean@leaf@soapy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011947", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@floral@sweet@clean@leaf@soapy"}, {"pubchem_id": 643941, "iupac_name": "(Z)-hex-3-enal", "common_name": "cis-3-Hexenal", "smile": "CCC=CCC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 64.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6789-80-6", "fema_number": "2561", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-", "volume3d": "88.5", "fooddb_flavor_profile": "apple@fatty@fruity@leaf@grassy@weedy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008085", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@fatty@fruity@leaf@grassy@weedy@green"}, {"pubchem_id": 637511, "iupac_name": "(E)-3-phenylprop-2-enal", "common_name": "cinnamaldehyde", "smile": "C1=CC=C(C=C1)C=CC=O", "molecular_weight": 132.162, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 121.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 132.058, "exact_mass": 132.058, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "14371-10-9@104-55-2@57194-69-1", "fema_number": "2286", "fema_flavor_profile": "Spice", "odor": "pungent, spicy note@strong odor of cinnamon", "taste": "burning taste@sweet taste", "functional_groups": "carbonyl compound@aldehyde@alkene@aromatic compound", "inchi": "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+", "volume3d": "114.9", "fooddb_flavor_profile": "spice@warm@red hots@paint@clove@sweet@candy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008781", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spice@warm@red hots@paint@clove@sweet@candy@cinnamon"}, {"pubchem_id": 111037, "iupac_name": "2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate", "common_name": "Alpha-Terpinyl Acetate", "smile": "CC1=CCC(CC1)C(C)(C)OC(=O)C", "molecular_weight": 196.29, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 251.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 196.146, "exact_mass": 196.146, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "10581-37-0@8007-35-0@7785-54-8@80-26-2", "fema_number": "3047", "fema_flavor_profile": "Herb, Wax", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3", "volume3d": "162.2", "fooddb_flavor_profile": "citrus@lime@wax@herbal@sweet@bergamot@lavender@pine", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003994", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@lime@wax@herbal@sweet@bergamot@lavender@pine"}, {"pubchem_id": 8500, "iupac_name": "1-(4-methylphenyl)ethanone", "common_name": "4'-Methylacetophenone", "smile": "CC1=CC=C(C=C1)C(=O)C", "molecular_weight": 134.178, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 121.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 134.073, "exact_mass": 134.073, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "122-00-9", "fema_number": "2677", "fema_flavor_profile": "Bitter Almond, Floral, Fruit, Spice", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@aromatic compound", "inchi": "InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3", "volume3d": "115.7", "fooddb_flavor_profile": "hawthorne@acetophenone@coumarin@sweet@bitter almond@hawthorn@cherry@mimosa", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010549", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hawthorne@acetophenone@coumarin@sweet@bitter almond@hawthorn@cherry@mimosa"}, {"pubchem_id": 31283, "iupac_name": "ethyl tetradecanoate", "common_name": "Ethyl tetradecanoate", "smile": "CCCCCCCCCCCCCC(=O)OCC", "molecular_weight": 256.43, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 14, "complexity": 178.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 256.24, "exact_mass": 256.24, "xlogp": "6.7", "charge": 0, "heavy_atom_count": 18, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "124-06-1", "fema_number": "2445", "fema_flavor_profile": "Wax", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3", "volume3d": "229.3", "fooddb_flavor_profile": "ether@waxy@sweet@soapy@orris@violet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012435", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ether@waxy@sweet@soapy@orris@violet"}, {"pubchem_id": 5281168, "iupac_name": "(E)-hex-2-enal", "common_name": "trans-2-Hexenal", "smile": "CCCC=CC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 64.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6728-26-3@505-57-7", "fema_number": "2560", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+", "volume3d": "89.6", "fooddb_flavor_profile": "leafy@apple@cheesy@vegetable@fat@banana@rancid@fatty@sweet@plum@fruity@aldehydic@almond@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008081", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@apple@cheesy@vegetable@fat@banana@rancid@fatty@sweet@plum@fruity@aldehydic@almond@green"}, {"pubchem_id": 7463, "iupac_name": "1-methyl-4-propan-2-ylbenzene", "common_name": "P-Cymene", "smile": "CC1=CC=C(C=C1)C(C)C", "molecular_weight": 134.222, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 86.2, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 134.11, "exact_mass": 134.11, "xlogp": "4.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "99-87-6@4939-75-7@25155-15-1", "fema_number": "2356", "fema_flavor_profile": "Citrus, Fresh, Solvent", "odor": "sweetish aromatic odor@mild pleasant odor@when pure, has a weak citrus odor", "taste": null, "functional_groups": "aromatic compound", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3", "volume3d": "116.8", "fooddb_flavor_profile": "solvent@citrus@spice@gasoline@fresh@woody@terpene", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017358", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@citrus@spice@gasoline@fresh@woody@terpene"}, {"pubchem_id": 22386, "iupac_name": "pentan-2-ol", "common_name": "2-Pentanol", "smile": "CCCC(C)O", "molecular_weight": 88.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 27.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 88.089, "exact_mass": 88.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "6032-29-7@26635-63-2@51000-78-3@26184-62-3@50858-14-5", "fema_number": "3316", "fema_flavor_profile": "Fusel Oil, Green", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3", "volume3d": "80.1", "fooddb_flavor_profile": "oil@fermented@mild@fusel@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008231", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@fermented@mild@fusel@green"}, {"pubchem_id": 7043, "iupac_name": "1,2-dimethoxybenzene", "common_name": "1,2-Dimethoxybenzene", "smile": "COC1=CC=CC=C1OC", "molecular_weight": 138.166, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 81.3, "topological_polor_surfacearea": 18.5, "monoisotopic_mass": 138.068, "exact_mass": 138.068, "xlogp": "1.6", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "91-16-7", "fema_number": "3799", "fema_flavor_profile": "Earth, Moss, Wood", "odor": null, "taste": null, "functional_groups": "ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3", "volume3d": "113.1", "fooddb_flavor_profile": "vanilla@musty@creamy@sweet@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008865", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "vanilla@musty@creamy@sweet@phenolic"}, {"pubchem_id": 8063, "iupac_name": "pentanal", "common_name": "Pentanal", "smile": "CCCCC=O", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 32.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "27154-67-2@110-62-3", "fema_number": "3098", "fema_flavor_profile": "Almond, Bitter, Malt, Oil, Pungent", "odor": "powerful, acrid, pungent odor@strong, acrid, pungent odor", "taste": "warm, slightly fruity, & nut-like at low levels@pleasant, chocolate aroma & taste@... it has sharp, penetrating flavor", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3", "volume3d": "78.3", "fooddb_flavor_profile": "bready@fermented@berry@malt@pungent@fruity@nutty@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003228", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bready@fermented@berry@malt@pungent@fruity@nutty@almond"}, {"pubchem_id": 637775, "iupac_name": "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid", "common_name": "Sinapic Acid", "smile": "COC1=CC(=CC(=C1O)OC)C=CC(=O)O", "molecular_weight": 224.212, "hbd_count": 2, "hba_count": 5, "num_rotatablebonds": 4, "complexity": 249.0, "topological_polor_surfacearea": 76.0, "monoisotopic_mass": 224.068, "exact_mass": 224.068, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "530-59-6@7362-37-0", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid@alkene@aromatic compound", "inchi": "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+", "volume3d": "172.3", "fooddb_flavor_profile": "odorless", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010557", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless"}, {"pubchem_id": 5281, "iupac_name": "octadecanoic acid", "common_name": "stearic acid", "smile": "CCCCCCCCCCCCCCCCCC(=O)O", "molecular_weight": 284.484, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 16, "complexity": 202.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 284.272, "exact_mass": 284.272, "xlogp": "7.4", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "68937-76-8@57-11-4", "fema_number": "3035", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)", "volume3d": null, "fooddb_flavor_profile": "fatty@odorless@mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002941", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@odorless@mild"}, {"pubchem_id": 9862, "iupac_name": "6-methylhept-5-en-2-one", "common_name": "6-Methyl-5-Hepten-2-One", "smile": "CC(=CCCC(=O)C)C", "molecular_weight": 126.199, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 119.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 126.104, "exact_mass": 126.104, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "110-93-0@409-02-9", "fema_number": "2707", "fema_flavor_profile": "Citrus, Mushroom, Pepper, Rubber, Strawberry", "odor": "powerful, fatty, green, citrus odor", "taste": "fruity taste", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3", "volume3d": "114.9", "fooddb_flavor_profile": "rubber@hazelnut@citrus@apple@lemongrass@pepper@bitter@musty@nutty@mushroom@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "773", "fooddb_id": "FDB004977", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pepper@apple@mushroom@citrus@musty@rubber@nutty@green@hazelnut@bitter@lemongrass"}, {"pubchem_id": 8452, "iupac_name": "cyclopentanone", "common_name": "Cyclopentanone", "smile": "C1CCC(=O)C1", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 58.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "120-92-3", "fema_number": "3910", "fema_flavor_profile": "Mint, Cool", "odor": "distinctive ethereal odor, somewhat like peppermint", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2", "volume3d": "72.7", "fooddb_flavor_profile": "minty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003481", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "minty"}, {"pubchem_id": 11124, "iupac_name": "methyl propanoate", "common_name": "Methyl Propionate", "smile": "CCC(=O)OC", "molecular_weight": 88.106, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 49.5, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 88.052, "exact_mass": 88.052, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "554-12-1", "fema_number": "2742", "fema_flavor_profile": "Fruit, Rum", "odor": "sweet, fruity, rum-like odor", "taste": "sweet, rum taste@sweet flavor suggestive of black currant", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3", "volume3d": "73.9", "fooddb_flavor_profile": "harsh@apple@strawberry@fresh@rum@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001370", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "harsh@apple@strawberry@fresh@rum@fruity"}, {"pubchem_id": 8180, "iupac_name": "undecanoic acid", "common_name": "Undecanoic Acid", "smile": "CCCCCCCCCCC(=O)O", "molecular_weight": 186.295, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 121.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 186.162, "exact_mass": 186.162, "xlogp": "3.7", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "112-37-8", "fema_number": "3245", "fema_flavor_profile": "Oil", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)", "volume3d": "164.3", "fooddb_flavor_profile": "oil@coconut@waxy@fatty@creamy@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000700", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@coconut@waxy@fatty@creamy@cheese"}, {"pubchem_id": 12278, "iupac_name": "pentan-2-yl acetate", "common_name": "2-Pentyl Acetate", "smile": "CCCC(C)OC(=O)C", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 88.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "626-38-0@53496-15-4", "fema_number": "4012", "fema_flavor_profile": "Fruit", "odor": "mild, nonresidual@fruity@mild odor.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3", "volume3d": "110.7", "fooddb_flavor_profile": "herbal@tropical", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008232", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@tropical"}, {"pubchem_id": 18522, "iupac_name": "2-methyloxolan-3-one", "common_name": "2-Methyltetrahydrofuran-3-One", "smile": "CC1C(=O)CCO1", "molecular_weight": 100.117, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 88.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 100.052, "exact_mass": 100.052, "xlogp": "0.0", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "3188-00-9", "fema_number": "3373", "fema_flavor_profile": "Nuts", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@ether@dialkyl ether@heterocyclic compound", "inchi": "InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3", "volume3d": "81.8", "fooddb_flavor_profile": "solvent@bread@buttery@sweet@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003197", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@bread@buttery@sweet@nutty"}, {"pubchem_id": 6986, "iupac_name": "5-methyl-2-propan-2-ylcyclohexan-1-one", "common_name": "2-Isopropyl-5-methylcyclohexanone", "smile": "CC1CCC(C(=O)C1)C(C)C", "molecular_weight": 154.253, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 149.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "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": "491-07-6@10458-14-7@1074-95-9@89-80-5", "fema_number": "2667@3460", "fema_flavor_profile": "Green, Fresh, Mint@Mint, Cool", "odor": "slight peppermint odor@characteristic odor similar to menthol", "taste": "bitter", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3", "volume3d": "133.2", "fooddb_flavor_profile": "mint@fresh@peppermint@sweet@cool@minty@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014627", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@fresh@peppermint@sweet@cool@minty@green"}, {"pubchem_id": 12180, "iupac_name": "methyl butanoate", "common_name": "Methyl butyrate", "smile": "CCCC(=O)OC", "molecular_weight": 102.133, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 59.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "623-42-7", "fema_number": "2693", "fema_flavor_profile": "Apple, Banana, Cheese, Ester, Floral", "odor": "apple-like odor", "taste": "apple-like, sweet taste@not very powerful@below 100 ppm may have banana-pineapple flavor", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3", "volume3d": "86.8", "fooddb_flavor_profile": "apple@pineapple@ether@banana@fruit@sweet@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012084", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@ether@banana@fruit@sweet@fruity"}, {"pubchem_id": 8051, "iupac_name": "heptan-2-one", "common_name": "2-Heptanone", "smile": "CCCCCC(=O)C", "molecular_weight": 114.188, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 66.8, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 114.104, "exact_mass": 114.104, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "29299-43-2@110-43-0", "fema_number": "2544", "fema_flavor_profile": "Blue Cheese, Fruit, Green, Nut, Spice", "odor": "penetrating fruity odor@characteristic banana, slightly spicy odor@banana-like fruity odor", "taste": "pear-like flavor", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3", "volume3d": "104.2", "fooddb_flavor_profile": "coconut@soap@herbal@sweet@woody@fruity@spicy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008055", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@soap@herbal@sweet@woody@fruity@spicy@cinnamon"}, {"pubchem_id": 5280343, "iupac_name": "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one", "common_name": "quercetin", "smile": "C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O", "molecular_weight": 302.238, "hbd_count": 5, "hba_count": 7, "num_rotatablebonds": 1, "complexity": 488.0, "topological_polor_surfacearea": 127.0, "monoisotopic_mass": 302.043, "exact_mass": 302.043, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 22, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "117-39-5", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@hydroxy compound@phenol or hydroxyhetarene@1,2-diphenol@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H", "volume3d": "216.0", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "444", "fooddb_id": "FDB011904", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 18827, "iupac_name": "oct-1-en-3-ol", "common_name": "1-Octen-3-Ol", "smile": "CCCCCC(C=C)O", "molecular_weight": 128.215, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 69.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "3391-86-4", "fema_number": "2805", "fema_flavor_profile": "Cucumber, Earth, Fat, Floral, Mushroom", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@alkene", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3", "volume3d": "117.2", "fooddb_flavor_profile": "raw@fishy@oily@earthy@fungal@chicken@mushroom@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003349", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "raw@fishy@oily@earthy@fungal@chicken@mushroom@green"}, {"pubchem_id": 18635, "iupac_name": "3-methylsulfanylpropanal", "common_name": "3-(Methylthio)propionaldehyde", "smile": "CSCCC=O", "molecular_weight": 104.167, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 36.5, "topological_polor_surfacearea": 42.4, "monoisotopic_mass": 104.03, "exact_mass": 104.03, "xlogp": "0.3", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "3268-49-3", "fema_number": "2747", "fema_flavor_profile": "Cooked potato, Soy", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@thioether", "inchi": "InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3", "volume3d": "84.6", "fooddb_flavor_profile": "potato@vegetable@tomato@fishy@musty@earthy@creamy@peanut@cooked potato@beef", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008541", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "potato@vegetable@tomato@fishy@musty@earthy@creamy@peanut@cooked potato@beef"}, {"pubchem_id": 6054, "iupac_name": "2-phenylethanol", "common_name": "2-Phenylethanol", "smile": "C1=CC=C(C=C1)CCO", "molecular_weight": 122.167, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 65.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 122.073, "exact_mass": 122.073, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "1321-27-3@60-12-8", "fema_number": "2858", "fema_flavor_profile": "Fruit, Honey, Lilac, Rose, Wine", "odor": "characteristic rose-like odor@pure pea has an extremely mild roselike odor. >@99% pure vary in odor because of the impurities present.", "taste": "initially slightly bitter taste then sweet & reminiscent of peach@sharp burning taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "volume3d": "104.6", "fooddb_flavor_profile": "spice@rose@lilac@rose dried@rose flower@bitter@floral@rose water@honey", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "750", "fooddb_id": "FDB012152", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lilac@rose@rose water@honey@rose flower@floral@spice@bitter@rose dried"}, {"pubchem_id": 246728, "iupac_name": "octan-3-one", "common_name": "3-Octanone", "smile": "CCCCCC(=O)CC", "molecular_weight": 128.215, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 76.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "106-68-3@541-85-5", "fema_number": "2803", "fema_flavor_profile": "Butter, Herb, Mold", "odor": "mild fruity odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3", "volume3d": "117.0", "fooddb_flavor_profile": "butter@herbal@resin@fresh@mushroom@sweet@lavender@herb", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003345", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@herbal@resin@fresh@mushroom@sweet@lavender@herb"}, {"pubchem_id": 5281553, "iupac_name": "(3E)-3,7-dimethylocta-1,3,6-triene", "common_name": "Ocimene", "smile": "CC(=CCC=C(C)C=C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 3, "complexity": 155.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "13877-91-3@3779-61-1", "fema_number": "3539", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+", "volume3d": "129.1", "fooddb_flavor_profile": "citrus@herbal@sweet@woody@tropical@terpene@herb@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009953", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@herbal@sweet@woody@tropical@terpene@herb@green"}, {"pubchem_id": 5282707, "iupac_name": "(E)-hex-2-enoic acid", "common_name": "trans-2-Hexenoic acid", "smile": "CCCC=CC(=O)O", "molecular_weight": 114.144, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 94.7, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 114.068, "exact_mass": 114.068, "xlogp": "1.6", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1289-40-3@13419-69-7@1191-04-4", "fema_number": "3169", "fema_flavor_profile": "Fat, Must", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene", "inchi": "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+", "volume3d": "97.1", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 439263, "iupac_name": "(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol", "common_name": "(+)-Neomenthol", "smile": "CC1CCC(C(C1)O)C(C)C", "molecular_weight": 156.269, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 120.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.0", "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": "491-01-0@3623-51-6@89-78-1@2216-52-6", "fema_number": "2665", "fema_flavor_profile": "Mint, Cool", "odor": "peppermint odor /dl-menthol/@cooling odor /89-78-1/", "taste": "peppermint taste /dl-menthol/@cooling taste /dl-menthol/", "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1", "volume3d": "134.5", "fooddb_flavor_profile": "camphoraceous@minty@sweet@mentholic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014500", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "camphoraceous@minty@sweet@mentholic"}, {"pubchem_id": 1110, "iupac_name": "butanedioic acid", "common_name": "succinic acid", "smile": "C(CC(=O)O)C(=O)O", "molecular_weight": 118.088, "hbd_count": 2, "hba_count": 4, "num_rotatablebonds": 3, "complexity": 92.6, "topological_polor_surfacearea": 74.6, "monoisotopic_mass": 118.027, "exact_mass": 118.027, "xlogp": "-0.6", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "110-15-6", "fema_number": "4719", "fema_flavor_profile": "Alters several flavor and/or taste characteristics", "odor": "odorless", "taste": "very acid taste@tart taste@pure aq soln are slightly bitter & taste build up is slow", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)", "volume3d": "86.9", "fooddb_flavor_profile": "sour@odorless", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001931", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@odorless"}, {"pubchem_id": 454, "iupac_name": "octanal", "common_name": "Octanal", "smile": "CCCCCCCC=O", "molecular_weight": 128.215, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 59.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "124-13-0", "fema_number": null, "fema_flavor_profile": null, "odor": "strong, fruity odor", "taste": "characteristic pungent, fatty flavor", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3", "volume3d": "117.3", "fooddb_flavor_profile": "lemon@citrus@soap@orange peel@fat@waxy@fatty@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003339", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@soap@orange peel@fat@waxy@fatty@aldehydic@green"}, {"pubchem_id": 5284639, "iupac_name": "5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one", "common_name": "NSC5112", "smile": "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O", "molecular_weight": 432.381, "hbd_count": 6, "hba_count": 10, "num_rotatablebonds": 4, "complexity": 675.0, "topological_polor_surfacearea": 166.0, "monoisotopic_mass": 432.106, "exact_mass": 432.106, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 31, "atom_stereo_count": 5, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 5, "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": "529-59-9", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@phenol or hydroxyhetarene@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2", "volume3d": "309.2", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012221", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 6202, "iupac_name": "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride", "common_name": "Thiamine Hydrochloride", "smile": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]", "molecular_weight": 337.263, "hbd_count": 3, "hba_count": 6, "num_rotatablebonds": 4, "complexity": 269.0, "topological_polor_surfacearea": 104.0, "monoisotopic_mass": 336.058, "exact_mass": 336.058, "xlogp": null, "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": 3, "cas_id": "67-03-8@70-16-6", "fema_number": "3322", "fema_flavor_profile": null, "odor": "slight, characteristic", "taste": null, "functional_groups": "cation@anion@hydroxy compound@alcohol@primary alcohol@amine@primary amine@primary aromatic amine@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1", "volume3d": null, "fooddb_flavor_profile": "sour@bitter@mild", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "520", "fooddb_id": "FDB008416", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mild@sour@bitter"}, {"pubchem_id": 31289, "iupac_name": "nonanal", "common_name": "Nonanal", "smile": "CCCCCCCCC=O", "molecular_weight": 142.242, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 69.1, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 142.136, "exact_mass": 142.136, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "124-19-6", "fema_number": "2782", "fema_flavor_profile": "Fat, Floral, Green, Lemon", "odor": "orange-rose odor@floral, waxy, green", "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3", "volume3d": "130.4", "fooddb_flavor_profile": "citrus@lime@orange peel@rose@fat@green@fishy@waxy@fresh@fatty@peely@aldehydic@orris@grapefruit", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003303", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@lime@orange peel@rose@fat@green@fishy@waxy@fresh@fatty@peely@aldehydic@orris@grapefruit"}, {"pubchem_id": 19310, "iupac_name": "(methyltrisulfanyl)methane", "common_name": "Dimethyl trisulfide", "smile": "CSSSC", "molecular_weight": 126.25, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 12.4, "topological_polor_surfacearea": 75.9, "monoisotopic_mass": 125.963, "exact_mass": 125.963, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "3658-80-8", "fema_number": "3275", "fema_flavor_profile": "Cabbage, Fish, Onion, Sulfur", "odor": null, "taste": null, "functional_groups": "disulfide@sulfenic acid derivative", "inchi": "InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3", "volume3d": "91.2", "fooddb_flavor_profile": "sulfur@cabbage@sulfurous@onion@fish@savory@meaty@cooked", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012458", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@cabbage@sulfurous@onion@fish@savory@meaty@cooked"}, {"pubchem_id": 5280443, "iupac_name": "5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one", "common_name": "apigenin", "smile": "C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O", "molecular_weight": 270.24, "hbd_count": 3, "hba_count": 5, "num_rotatablebonds": 1, "complexity": 411.0, "topological_polor_surfacearea": 87.0, "monoisotopic_mass": 270.053, "exact_mass": 270.053, "xlogp": "1.7", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "520-36-5", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@hydroxy compound@phenol or hydroxyhetarene@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H", "volume3d": "201.3", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "859", "fooddb_id": "FDB002798", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 998, "iupac_name": "2-phenylacetaldehyde", "common_name": "phenylacetaldehyde", "smile": "C1=CC=C(C=C1)CC=O", "molecular_weight": 120.151, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 82.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 120.058, "exact_mass": 120.058, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "122-78-1@56767-17-0", "fema_number": "2874", "fema_flavor_profile": "Berry, Geranium, Honey, Nut, Pungent", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@aromatic compound", "inchi": "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2", "volume3d": "103.1", "fooddb_flavor_profile": "hawthorne@green@bitter@floral@sweet@cocoa@honey@peanut@hyacinth@clover@grapefruit", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "746", "fooddb_id": "FDB012238", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hyacinth@honey@clover@sweet@hawthorne@cocoa@grapefruit@green@peanut@floral@bitter"}, {"pubchem_id": 768, "iupac_name": "formonitrile", "common_name": "hydrogen cyanide", "smile": "C#N", "molecular_weight": 27.026, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 10.0, "topological_polor_surfacearea": 23.8, "monoisotopic_mass": 27.011, "exact_mass": 27.011, "xlogp": "0.1", "charge": 0, "heavy_atom_count": 2, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "74-90-8", "fema_number": null, "fema_flavor_profile": null, "odor": "characteristic sweetish, like almond@... bitter, almond-like odor.", "taste": "bitter, burning taste", "functional_groups": "carbonitrile", "inchi": "InChI=1S/CHN/c1-2/h1H", "volume3d": "26.7", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "821", "fooddb_id": "FDB030908", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 2345, "iupac_name": "benzyl benzoate", "common_name": "Benzyl Benzoate", "smile": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "molecular_weight": 212.248, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 213.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 212.084, "exact_mass": 212.084, "xlogp": "4.0", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "120-51-4", "fema_number": "2138", "fema_flavor_profile": "Balsamic, Herb, Oil", "odor": "faint pleasant aromatic odor", "taste": "sharp burning taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2", "volume3d": "175.6", "fooddb_flavor_profile": "oil@pineapple@balsamic@herbal@strawberry@oily@faint@sweet@balsam@cherry@almond@herb@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012844", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@pineapple@balsamic@herbal@strawberry@oily@faint@sweet@balsam@cherry@almond@herb@cheese"}, {"pubchem_id": 7165, "iupac_name": "ethyl benzoate", "common_name": "Ethyl Benzoate", "smile": "CCOC(=O)C1=CC=CC=C1", "molecular_weight": 150.177, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 126.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 150.068, "exact_mass": 150.068, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "70750-03-7@93-89-0@70750-02-6@70750-04-8", "fema_number": "2422", "fema_flavor_profile": "Camomile, Celery, Fat, Flower, Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3", "volume3d": "124.5", "fooddb_flavor_profile": "strawberry@anise@plum@camomile@banana@balsam@raspberry@wintergreen@fruit@cranberry@celery@dry@berry@grape@bitter@musty@sweet@fruity@cherry@minty@flower", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "684", "fooddb_id": "FDB012197", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "dry@celery@wintergreen@grape@cherry@fruity@sweet@plum@anise@musty@camomile@balsam@strawberry@fruit@minty@berry@cranberry@raspberry@bitter@banana@flower"}, {"pubchem_id": 5318042, "iupac_name": "(E)-hex-2-en-1-ol", "common_name": "trans-2-Hexen-1-Ol", "smile": "CCCC=CCO", "molecular_weight": 100.161, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 48.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "928-95-0@2305-21-7", "fema_number": "2562", "fema_flavor_profile": "Blue Cheese, Vegetable", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+", "volume3d": "91.3", "fooddb_flavor_profile": "leafy@alcohol@pepper@wine@green@fresh@fruit@unripe banana@fruity@leaf@walnut", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002930", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@alcohol@pepper@wine@green@fresh@fruit@unripe banana@fruity@leaf@walnut"}, {"pubchem_id": 31272, "iupac_name": "butyl acetate", "common_name": "Butyl acetate", "smile": "CCCCOC(=O)C", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "123-86-4", "fema_number": "2174", "fema_flavor_profile": "Apple, Banana, Glue, Pungent", "odor": "pleasant, banana-like odor@sweet@strong fruity odor", "taste": "burning then sweet taste reminiscent of pineapple@pleasant, banana-like taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3", "volume3d": "99.6", "fooddb_flavor_profile": "solvent@ethereal@banana@fruity@pear", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003386", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@ethereal@banana@fruity@pear"}, {"pubchem_id": 12367, "iupac_name": "nonan-2-ol", "common_name": "2-Nonanol", "smile": "CCCCCCCC(C)O", "molecular_weight": 144.258, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 61.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 144.151, "exact_mass": 144.151, "xlogp": "3.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "628-99-9", "fema_number": "3315", "fema_flavor_profile": "Cucumber", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3", "volume3d": "132.0", "fooddb_flavor_profile": "citrus@orange@waxy@cucumber@creamy@fruity@cheese@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012114", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@orange@waxy@cucumber@creamy@fruity@cheese@green"}, {"pubchem_id": 3893, "iupac_name": "dodecanoic acid", "common_name": "lauric acid", "smile": "CCCCCCCCCCCC(=O)O", "molecular_weight": 200.322, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 132.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 200.178, "exact_mass": 200.178, "xlogp": "4.2", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "203714-07-2@8000-62-2@143-07-7@7632-48-6@9054-63-1@8045-27-0", "fema_number": "2614", "fema_flavor_profile": null, "odor": "characteristic, like oil of bay", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)", "volume3d": "177.2", "fooddb_flavor_profile": "coconut@mild@fatty@metal@bay oil", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003010", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@mild@fatty@metal@bay oil"}, {"pubchem_id": 519361, "iupac_name": "8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene", "common_name": "(5xi,7xi,10xi)-eudesma-4(14),11-diene", "smile": "CC(=C)C1CCC2(CCCC(=C)C2C1)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 286.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "5.4", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 3, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 3, "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": "17066-67-0", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3", "volume3d": "178.5", "fooddb_flavor_profile": "herbal@herb", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013601", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@herb"}, {"pubchem_id": 379, "iupac_name": "octanoic acid", "common_name": "octanoic acid", "smile": "CCCCCCCC(=O)O", "molecular_weight": 144.214, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 89.3, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "124-07-2@68937-74-6", "fema_number": "2799", "fema_flavor_profile": "Cheese, Fat, Grass, Oil", "odor": "faint, fruity-acid odor@unpleasant and irritating odor@slight odor", "taste": "slightly sour taste@slightly unpleasant rancid taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)", "volume3d": "125.3", "fooddb_flavor_profile": "cheesy@sweat@vegetable@waxy@fatty@rancid@oily@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003336", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cheesy@sweat@vegetable@waxy@fatty@rancid@oily@cheese"}, {"pubchem_id": 5284503, "iupac_name": "(E)-hex-3-en-1-ol", "common_name": "trans-3-Hexen-1-ol", "smile": "CCC=CCCO", "molecular_weight": 100.161, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 48.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "928-97-2@544-12-7", "fema_number": "4356", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+", "volume3d": "91.0", "fooddb_flavor_profile": "moss@bitter@fresh@fatty@earthy@intensely@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001293", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "moss@bitter@fresh@fatty@earthy@intensely@green"}, {"pubchem_id": 12097, "iupac_name": "5-methylfuran-2-carbaldehyde", "common_name": "5-Methylfurfural", "smile": "CC1=CC=C(O1)C=O", "molecular_weight": 110.112, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 90.5, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 110.037, "exact_mass": 110.037, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "620-02-0", "fema_number": "2702", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3", "volume3d": "89.4", "fooddb_flavor_profile": "caramel@spice@burnt sugar@maple@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010991", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@spice@burnt sugar@maple@almond"}, {"pubchem_id": 1130, "iupac_name": "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol", "common_name": "thiamine", "smile": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO", "molecular_weight": 265.355, "hbd_count": 2, "hba_count": 5, "num_rotatablebonds": 4, "complexity": 269.0, "topological_polor_surfacearea": 104.0, "monoisotopic_mass": 265.112, "exact_mass": 265.112, "xlogp": "1.0", "charge": 1, "heavy_atom_count": 18, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "59-43-8@70-16-6", "fema_number": null, "fema_flavor_profile": null, "odor": "slight, characteristic", "taste": null, "functional_groups": "cation@hydroxy compound@alcohol@primary alcohol@amine@primary amine@primary aromatic amine@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1", "volume3d": "203.3", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "68", "fooddb_id": "FDB008424", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 445639, "iupac_name": "(Z)-octadec-9-enoic acid", "common_name": "oleic acid", "smile": "CCCCCCCCC=CCCCCCCCC(=O)O", "molecular_weight": 282.468, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 15, "complexity": 234.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 282.256, "exact_mass": 282.256, "xlogp": "6.5", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-80-1@112-79-8@90459-84-0@2027-47-6@90459-86-2@68609-92-7@99148-48-8@68412-07-7", "fema_number": "2815", "fema_flavor_profile": "Fat", "odor": "peculiar lard-like odor", "taste": "peculiar lard-like taste", "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-", "volume3d": "252.5", "fooddb_flavor_profile": "lard@fat@waxy@fatty@fried@faint", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012858", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lard@fat@waxy@fatty@fried@faint"}, {"pubchem_id": 107, "iupac_name": "3-phenylpropanoic acid", "common_name": "3-Phenylpropanoic acid", "smile": "C1=CC=C(C=C1)CCC(=O)O", "molecular_weight": 150.177, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 126.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 150.068, "exact_mass": 150.068, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "501-52-0", "fema_number": "2889", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)", "volume3d": "123.8", "fooddb_flavor_profile": "balsamic@rose@fatty@sweet@musk@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008271", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsamic@rose@fatty@sweet@musk@cinnamon"}, {"pubchem_id": 31260, "iupac_name": "3-methylbutan-1-ol", "common_name": "3-Methyl-1-butanol", "smile": "CC(C)CCO", "molecular_weight": 88.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 25.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 88.089, "exact_mass": 88.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "6423-06-9@123-51-3@8013-75-0", "fema_number": "2057", "fema_flavor_profile": "Burnt, Cocoa, Floral, Malt", "odor": "characteristic, disagreeable odor@disagreeable odor.", "taste": "pungent, repulsive taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", "volume3d": "79.5", "fooddb_flavor_profile": "oil@alcoholic@burnt@whiskey@malt@banana@fusel@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008131", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@alcoholic@burnt@whiskey@malt@banana@fusel@fruity"}, {"pubchem_id": 5318599, "iupac_name": "(E)-oct-2-en-1-ol", "common_name": "trans-2-Octen-1-Ol", "smile": "CCCCCC=CCO", "molecular_weight": 128.215, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 67.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "18409-17-1@22104-78-5", "fema_number": "3887", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+", "volume3d": "117.2", "fooddb_flavor_profile": "citrus@soap@green@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003346", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@soap@green@plastic"}, {"pubchem_id": 11173, "iupac_name": "3-methylbut-2-en-1-ol", "common_name": "3-Methyl-2-Buten-1-Ol", "smile": "CC(=CCO)C", "molecular_weight": 86.134, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 51.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "556-82-1", "fema_number": "3647", "fema_flavor_profile": "Cooked Nut, Fruit, Herb, Oil", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3", "volume3d": "78.2", "fooddb_flavor_profile": "lavender@fruity@herb@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001927", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lavender@fruity@herb@green"}, {"pubchem_id": 8857, "iupac_name": "ethyl acetate", "common_name": "Ethyl Acetate", "smile": "CCOC(=O)C", "molecular_weight": 88.106, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 49.5, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 88.052, "exact_mass": 88.052, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "141-78-6", "fema_number": "2414", "fema_flavor_profile": "Aromatic, Brandy, Grape", "odor": "characteristic ether-like odor reminiscent of pineapple.@fragrant odor@ether-like, fruity odor@fruity with a brandy note", "taste": "pleasant taste when diluted@bittersweet, wine-like burning taste.@ethyl acetate ... contributes a fruity flavor to beer.", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", "volume3d": "73.8", "fooddb_flavor_profile": "pineapple@ethereal@sweet@anise@fruity@balsam@weedy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003240", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@ethereal@sweet@anise@fruity@balsam@weedy@green"}, {"pubchem_id": 527, "iupac_name": "propanal", "common_name": "Propionaldehyde", "smile": "CCC=O", "molecular_weight": 58.08, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 17.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 58.042, "exact_mass": 58.042, "xlogp": "0.6", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "123-38-6", "fema_number": "2923", "fema_flavor_profile": "Floral, Pungent, Solvent", "odor": "suffocating, fruity@characteristic odor similar to acetaldehyde@pungent, unpleasant@choking odor", "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3", "volume3d": "52.4", "fooddb_flavor_profile": "solvent@alcohol@whiskey@wine@earthy@cocoa@pungent@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012083", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@alcohol@whiskey@wine@earthy@cocoa@pungent@nutty"}, {"pubchem_id": 5365811, "iupac_name": "(E)-hex-4-en-3-one", "common_name": "4-Hexen-3-One", "smile": "CCC(=O)C=CC", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 82.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2497-21-4@50396-87-7", "fema_number": "3352", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+", "volume3d": "89.2", "fooddb_flavor_profile": "ethereal@pungent@tropical@metallic@spicy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013898", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@pungent@tropical@metallic@spicy@green"}, {"pubchem_id": 643779, "iupac_name": "(2Z)-3,7-dimethylocta-2,6-dienal", "common_name": "Neral", "smile": "CC(=CCCC(=CC=O)C)C", "molecular_weight": 152.237, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 171.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "5392-40-5@106-26-3", "fema_number": "2303", "fema_flavor_profile": "Lemon", "odor": "strong lemon odor", "taste": "taste threshold values: detection: 28 to 120 ppb@alpha-citral, 32 to 460 ppb@beta-citral, 30 to 460 ppb.@characteristic bittersweet", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-", "volume3d": "139.0", "fooddb_flavor_profile": "lemon@lemon peel@sweet@citral", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013575", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@lemon peel@sweet@citral"}, {"pubchem_id": 8908, "iupac_name": "hexyl acetate", "common_name": "Hexyl acetate", "smile": "CCCCCCOC(=O)C", "molecular_weight": 144.214, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 89.3, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "142-92-7, 88230-35-7@142-92-7@88230-35-7", "fema_number": "2565", "fema_flavor_profile": "Apple, Banana, Grass, Herb, Pear", "odor": "sweet-fruity, pearl-like odor@sweet ester odor", "taste": "bittersweet taste suggestive of pear", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3", "volume3d": "125.7", "fooddb_flavor_profile": "apple@banana@bitter@fruit@sweet@fruity@herb@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "726", "fooddb_id": "FDB001267", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@sweet@banana@fruit@green@herb@bitter@fruity"}, {"pubchem_id": 16441, "iupac_name": "4-prop-1-en-2-ylcyclohexene-1-carbaldehyde", "common_name": "Perillaldehyde", "smile": "CC(=C)C1CCC(=CC1)C=O", "molecular_weight": 150.221, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 201.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 150.104, "exact_mass": 150.104, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "2111-75-3", "fema_number": "3557", "fema_flavor_profile": "Cherry, Fat, Green, Pungent, Sour, Spice", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3", "volume3d": "129.6", "fooddb_flavor_profile": "mint@spice@fat@herbal@fresh@oily@fatty@sweet@cherry@grassy@cumin@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014789", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@spice@fat@herbal@fresh@oily@fatty@sweet@cherry@grassy@cumin@green"}, {"pubchem_id": 19309, "iupac_name": "4-hydroxy-2,5-dimethylfuran-3-one", "common_name": "3658-77-3", "smile": "CC1C(=O)C(=C(O1)C)O", "molecular_weight": 128.127, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 0, "complexity": 181.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 128.047, "exact_mass": 128.047, "xlogp": "0.7", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "3658-77-3@131222-81-6@131222-82-7", "fema_number": "3174", "fema_flavor_profile": "Burnt, Caramel, Cotton Candy, Honey", "odor": "relatively weak, nonspecific odor@dilute solutions develop a pineapple, strawberry-like odor@odor description at 0.01%: sweet, slightly burnt brown caramellic, cotton candy with a savory nuance", "taste": "caramel flavor@taste description at 0.10-1.00 ppm: sweet caramellic cooked meaty and fruity nuances", "functional_groups": "carbonyl compound@ketone@heterocyclic compound", "inchi": "InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3", "volume3d": "98.1", "fooddb_flavor_profile": "caramel@strawberry@grape@cotton@sweet@sugar@candy@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020380", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@strawberry@grape@cotton@sweet@sugar@candy@almond"}, {"pubchem_id": 11126, "iupac_name": "2-methylthiophene", "common_name": "2-Methylthiophene", "smile": "CC1=CC=CS1", "molecular_weight": 98.163, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 43.2, "topological_polor_surfacearea": 28.2, "monoisotopic_mass": 98.019, "exact_mass": 98.019, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "554-14-3@25154-40-9", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3", "volume3d": "80.2", "fooddb_flavor_profile": "sulfur@sulfurous@roasted@onion@alliaceous@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011118", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@sulfurous@roasted@onion@alliaceous@green"}, {"pubchem_id": 2969, "iupac_name": "decanoic acid", "common_name": "Decanoic acid", "smile": "CCCCCCCCCC(=O)O", "molecular_weight": 172.268, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "4.1", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "52627-73-3@334-48-5", "fema_number": "2364", "fema_flavor_profile": "Dust, Fat, Grass", "odor": "rancid odor@unpleasant odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)", "volume3d": "151.4", "fooddb_flavor_profile": "sour@citrus@fat@rancid@fatty@unpleasant", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012027", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@citrus@fat@rancid@fatty@unpleasant"}, {"pubchem_id": 65084, "iupac_name": "(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol", "common_name": "Gallocatechin", "smile": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O", "molecular_weight": 306.27, "hbd_count": 6, "hba_count": 7, "num_rotatablebonds": 1, "complexity": 380.0, "topological_polor_surfacearea": 131.0, "monoisotopic_mass": 306.074, "exact_mass": 306.074, "xlogp": "0.0", "charge": 0, "heavy_atom_count": 22, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "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": "970-73-0@1617-55-6", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@phenol or hydroxyhetarene@1,2-diphenol@ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1", "volume3d": "219.6", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017705", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 7222, "iupac_name": "1,3-benzothiazole", "common_name": "Benzothiazole", "smile": "C1=CC=C2C(=C1)N=CS2", "molecular_weight": 135.184, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 105.0, "topological_polor_surfacearea": 41.1, "monoisotopic_mass": 135.014, "exact_mass": 135.014, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "95-16-9", "fema_number": "3256", "fema_flavor_profile": "Nut, Rubber", "odor": "odor similar to that of quinoline@unpleasant odor", "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H", "volume3d": "105.0", "fooddb_flavor_profile": "rubber@vegetable@gasoline@sulfury@meat@rubbery@coffee@nutty@cooked", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010915", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rubber@vegetable@gasoline@sulfury@meat@rubbery@coffee@nutty@cooked"}, {"pubchem_id": 61052, "iupac_name": "3-phenylpropyl propanoate", "common_name": "3-Phenylpropyl propionate", "smile": "CCC(=O)OCCCC1=CC=CC=C1", "molecular_weight": 192.258, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 160.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 192.115, "exact_mass": 192.115, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "122-74-7", "fema_number": "2897", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "volume3d": "163.3", "fooddb_flavor_profile": "floral@mimosa@hyacinth@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015266", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@mimosa@hyacinth@balsam"}, {"pubchem_id": 196, "iupac_name": "hexanedioic acid", "common_name": "adipic acid", "smile": "C(CCC(=O)O)CC(=O)O", "molecular_weight": 146.142, "hbd_count": 2, "hba_count": 4, "num_rotatablebonds": 5, "complexity": 114.0, "topological_polor_surfacearea": 74.6, "monoisotopic_mass": 146.058, "exact_mass": 146.058, "xlogp": "0.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "124-04-9@25666-61-9", "fema_number": "2011", "fema_flavor_profile": null, "odor": "odorless", "taste": "tart taste@sour tasting", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)", "volume3d": "113.1", "fooddb_flavor_profile": "odorless", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008309", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless"}, {"pubchem_id": 5364778, "iupac_name": "ethyl (E)-hex-2-enoate", "common_name": "Ethyl hex-2-enoate", "smile": "CCCC=CC(=O)OCC", "molecular_weight": 142.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 116.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 142.099, "exact_mass": 142.099, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1552-67-6@27829-72-7", "fema_number": "4613@3675", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+", "volume3d": "123.4", "fooddb_flavor_profile": "vegetable@sweet@rum@fruity@juicy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009391", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "vegetable@sweet@rum@fruity@juicy@green"}, {"pubchem_id": 7362, "iupac_name": "furan-2-carbaldehyde", "common_name": "2-Furaldehyde", "smile": "C1=COC(=C1)C=O", "molecular_weight": 96.085, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 70.5, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 96.021, "exact_mass": 96.021, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "98-01-1@8030-97-5", "fema_number": "2489", "fema_flavor_profile": "Almond, Baked Potatoes, Bread, Burnt, Spice", "odor": "peculiar odor, somewhat resembling the odor of benzaldehyde@... almond-like odor ...", "taste": "distinct caramel taste", "functional_groups": "carbonyl compound@aldehyde@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H", "volume3d": "77.1", "fooddb_flavor_profile": "fragrant@bread@woody@sweet@baked@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010897", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fragrant@bread@woody@sweet@baked@almond"}, {"pubchem_id": 14505, "iupac_name": "1-(furan-2-yl)ethanone", "common_name": "2-Acetylfuran", "smile": "CC(=O)C1=CC=CO1", "molecular_weight": 110.112, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 98.7, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 110.037, "exact_mass": 110.037, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "1192-62-7", "fema_number": "3163", "fema_flavor_profile": "Balsamic, Cocoa, Coffee", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3", "volume3d": "89.9", "fooddb_flavor_profile": "caramel@tobacco@balsamic@potato@coffee@sweet@cocoa@peanut@balsam@almond@beef", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011128", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@tobacco@balsamic@potato@coffee@sweet@cocoa@peanut@balsam@almond@beef"}, {"pubchem_id": 8163, "iupac_name": "undecan-2-one", "common_name": "2-Undecanone", "smile": "CCCCCCCCCC(=O)C", "molecular_weight": 170.296, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 8, "complexity": 108.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 170.167, "exact_mass": 170.167, "xlogp": "4.1", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "112-12-9", "fema_number": "3093", "fema_flavor_profile": "Fresh, Green, Orange, Rose", "odor": "strong odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3", "volume3d": "156.4", "fooddb_flavor_profile": "orange@waxy@fresh@fatty@floral@iris@creamy@fruity@orris@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011831", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@waxy@fresh@fatty@floral@iris@creamy@fruity@orris@green"}, {"pubchem_id": 61020, "iupac_name": "3-methylbut-2-enal", "common_name": "3-Methyl-2-butenal", "smile": "CC(=CC=O)C", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 68.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "107-86-8", "fema_number": "3646", "fema_flavor_profile": "Almond, Roasted", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3", "volume3d": "76.5", "fooddb_flavor_profile": "brown@sweet@pungent@fruity@cherry@nutty@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008134", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "brown@sweet@pungent@fruity@cherry@nutty@almond"}, {"pubchem_id": 31226, "iupac_name": "3-phenylpropyl acetate", "common_name": "3-Phenylpropyl acetate", "smile": "CC(=O)OCCCC1=CC=CC=C1", "molecular_weight": 178.231, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 148.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 178.099, "exact_mass": 178.099, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "122-72-5", "fema_number": "2890", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3", "volume3d": "150.2", "fooddb_flavor_profile": "bitter@sweet@balsam@storax@spicy@cinnamon", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "779", "fooddb_id": "FDB011417", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spicy@sweet@balsam@storax@cinnamon@bitter"}, {"pubchem_id": 5283321, "iupac_name": "(2E,4E)-hepta-2,4-dienal", "common_name": "trans,trans-2,4-Heptadienal", "smile": "CCC=CC=CC=O", "molecular_weight": 110.156, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 101.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 110.073, "exact_mass": 110.073, "xlogp": "1.6", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "4313-03-5@5910-85-0", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+", "volume3d": "100.5", "fooddb_flavor_profile": "hazelnut@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008347", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hazelnut@cinnamon"}, {"pubchem_id": 7288, "iupac_name": "pentan-3-one", "common_name": "3-Pentanone", "smile": "CCC(=O)CC", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 41.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "96-22-0", "fema_number": null, "fema_flavor_profile": null, "odor": "acetone odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3", "volume3d": "78.4", "fooddb_flavor_profile": "ethereal@acetone@ether", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB004343", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@acetone@ether"}, {"pubchem_id": 10393, "iupac_name": "4-(2-hydroxyethyl)phenol", "common_name": "2-(4-Hydroxyphenyl)ethanol", "smile": "C1=CC(=CC=C1CCO)O", "molecular_weight": 138.166, "hbd_count": 2, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 85.3, "topological_polor_surfacearea": 40.5, "monoisotopic_mass": 138.068, "exact_mass": 138.068, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "501-94-0", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2", "volume3d": "112.6", "fooddb_flavor_profile": "floral@sweet@fruity@mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012695", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@sweet@fruity@mild"}, {"pubchem_id": 446925, "iupac_name": "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene", "common_name": "Lycopene", "smile": "CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C", "molecular_weight": 536.888, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 16, "complexity": 1050.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 536.438, "exact_mass": 536.438, "xlogp": "15.6", "charge": 0, "heavy_atom_count": 40, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 11, "defined_bond_stereocenter_count": 11, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "502-65-8", "fema_number": "4110", "fema_flavor_profile": "Fatty, Waxy@can also help to stabilize the flavor formulation", "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+", "volume3d": null, "fooddb_flavor_profile": "oriental@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015833", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oriental@balsam"}, {"pubchem_id": 612, "iupac_name": "2-hydroxypropanoic acid", "common_name": "lactic acid", "smile": "CC(C(=O)O)O", "molecular_weight": 90.078, "hbd_count": 2, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 59.1, "topological_polor_surfacearea": 57.5, "monoisotopic_mass": 90.032, "exact_mass": 90.032, "xlogp": "-0.7", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "31587-11-8@598-82-3@50-21-5@92129-90-3@26100-51-6", "fema_number": "2611", "fema_flavor_profile": null, "odor": "odorless@weak unpleasant odor@available forms have very slightly acrid odor", "taste": "mild acid taste and does not overpower weaker aromatic flavors@taste is acrid", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@carboxylic acid derivative@carboxylic acid@alpha-hydroxyacid", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)", "volume3d": "68.0", "fooddb_flavor_profile": "odorless", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003292", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless"}, {"pubchem_id": 19602, "iupac_name": "2-pentylfuran", "common_name": "2-Pentylfuran", "smile": "CCCCCC1=CC=CO1", "molecular_weight": 138.21, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 80.8, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 138.104, "exact_mass": 138.104, "xlogp": "3.7", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "64079-01-2@3777-69-3", "fema_number": "3317", "fema_flavor_profile": "Butter, Floral, Fruit, Green Bean", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3", "volume3d": "122.0", "fooddb_flavor_profile": "butter@green bean@vegetable@earthy@beany@fruity@metallic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003089", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@green bean@vegetable@earthy@beany@fruity@metallic@green"}, {"pubchem_id": 440917, "iupac_name": "(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene", "common_name": "D-Limonene", "smile": "CC1=CCC(CC1)C(=C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 163.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "3.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 1, "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": "5989-27-5, 68606-81-5@5989-27-5@65996-98-7", "fema_number": "2633", "fema_flavor_profile": "Citrus, Mint", "odor": "citrus odor", "taste": "fresh, citrus taste", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1", "volume3d": "123.2", "fooddb_flavor_profile": "mint@lemon@citrus@orange@fresh@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014297", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@lemon@citrus@orange@fresh@sweet"}, {"pubchem_id": 441005, "iupac_name": "(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene", "common_name": "(+)-delta-Cadinene", "smile": "CC1=CC2C(CCC(=C2CC1)C)C(C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 304.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "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": "483-76-1", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1", "volume3d": "177.7", "fooddb_flavor_profile": "herbal@woody@thyme@wood@medicine@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013710", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@woody@thyme@wood@medicine@dry"}, {"pubchem_id": 7847, "iupac_name": "prop-2-enal", "common_name": "Acrolein", "smile": "C=CC=O", "molecular_weight": 56.064, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 30.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 56.026, "exact_mass": 56.026, "xlogp": "0.0", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "25068-14-8@107-02-8", "fema_number": null, "fema_flavor_profile": null, "odor": "extremely sharp@extremely acrid, pungent, burnt sweet@hot fat@disagreeable choking odor", "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2", "volume3d": "51.0", "fooddb_flavor_profile": "cherry@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008307", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cherry@almond"}, {"pubchem_id": 5352973, "iupac_name": "[(E)-hex-2-enyl] hexanoate", "common_name": "(E)-2-Hexenyl hexanoate", "smile": "CCCCCC(=O)OCC=CCCC", "molecular_weight": 198.306, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 162.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 198.162, "exact_mass": 198.162, "xlogp": "3.9", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "53398-86-0", "fema_number": "3983", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+", "volume3d": "175.6", "fooddb_flavor_profile": "herbal@waxy@clean@natural@cognac@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB018390", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@waxy@clean@natural@cognac@green"}, {"pubchem_id": 89316, "iupac_name": "4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene", "common_name": "Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-", "smile": "CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 3, "complexity": 293.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "5.3", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "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": null, "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3", "volume3d": "184.1", "fooddb_flavor_profile": "wood@woody", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB006578", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wood@woody"}, {"pubchem_id": 798, "iupac_name": "1H-indole", "common_name": "indole", "smile": "C1=CC=C2C(=C1)C=CN2", "molecular_weight": 117.151, "hbd_count": 1, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 101.0, "topological_polor_surfacearea": 15.8, "monoisotopic_mass": 117.058, "exact_mass": 117.058, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "120-72-9", "fema_number": "2593", "fema_flavor_profile": "Burnt, Mothball", "odor": "almost floral odor when highly purified, otherwise exhibits characteristic odor of feces@unpleasant odor in high concentration but pleasant in dilute solution.@light jasmine odor", "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", "volume3d": "98.7", "fooddb_flavor_profile": "burnt@jasmine@mothball@animal@fishy@floral@moth ball@naphthelene@honey@fecal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012008", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "burnt@jasmine@mothball@animal@fishy@floral@moth ball@naphthelene@honey@fecal"}, {"pubchem_id": 7824, "iupac_name": "methyl hexanoate", "common_name": "Methyl Hexanoate", "smile": "CCCCCC(=O)OC", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "106-70-7", "fema_number": "2708", "fema_flavor_profile": "Ester, Fresh, Fruit, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3", "volume3d": "112.8", "fooddb_flavor_profile": "pineapple@ether@fresh@fruit@sweet@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013896", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@ether@fresh@fruit@sweet@fruity"}, {"pubchem_id": 6050, "iupac_name": "2,3-di(butanoyloxy)propyl butanoate", "common_name": "Tributyrin", "smile": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", "molecular_weight": 302.367, "hbd_count": 0, "hba_count": 6, "num_rotatablebonds": 14, "complexity": 304.0, "topological_polor_surfacearea": 78.9, "monoisotopic_mass": 302.173, "exact_mass": 302.173, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 21, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "60-01-5", "fema_number": null, "fema_flavor_profile": null, "odor": "fruity, buttery", "taste": "bitter taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3", "volume3d": "242.5", "fooddb_flavor_profile": "bitter@waxy@fatty@creamy@cheese", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "539", "fooddb_id": "FDB003099", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@bitter@fatty@cheese@creamy"}, {"pubchem_id": 31253, "iupac_name": "7-methyl-3-methylideneocta-1,6-diene", "common_name": "Myrcene", "smile": "CC(=CCCC(=C)C=C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 4, "complexity": 145.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "123-35-3", "fema_number": "2762", "fema_flavor_profile": "Balsamic, Fruit, Geranium, Herb, Must", "odor": "pleasant@terpene odor", "taste": "sweet, citrus", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3", "volume3d": "130.9", "fooddb_flavor_profile": "peppery@spice@balsamic@must@balsam@terpene@spicy@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017400", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peppery@spice@balsamic@must@balsam@terpene@spicy@plastic"}, {"pubchem_id": 5367706, "iupac_name": "[(Z)-hex-3-enyl] benzoate", "common_name": "cis-3-Hexenyl benzoate", "smile": "CCC=CCCOC(=O)C1=CC=CC=C1", "molecular_weight": 204.269, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 203.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 204.115, "exact_mass": 204.115, "xlogp": "4.0", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "25152-85-6", "fema_number": "3688", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene@aromatic compound", "inchi": "InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-", "volume3d": "173.4", "fooddb_flavor_profile": "fresh@floral@fatty@balsam@leaf@orchid@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011409", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fresh@floral@fatty@balsam@leaf@orchid@green"}, {"pubchem_id": 8130, "iupac_name": "heptanal", "common_name": "Heptanal", "smile": "CCCCCCC=O", "molecular_weight": 114.188, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 50.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 114.104, "exact_mass": 114.104, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "111-71-7", "fema_number": "2540", "fema_flavor_profile": "Citrus, Fat, Green, Nut", "odor": "fatty, pungent odor@penetrating fruity odor", "taste": "fatty taste", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3", "volume3d": "104.2", "fooddb_flavor_profile": "citrus@ozone@fat@herbal@fresh@wine-lee@rancid@fatty@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008048", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@ozone@fat@herbal@fresh@wine-lee@rancid@fatty@aldehydic@green"}, {"pubchem_id": 6654, "iupac_name": "4,6,6-trimethylbicyclo[3.1.1]hept-3-ene", "common_name": "Alpha-Pinene", "smile": "CC1=CCC2CC1C2(C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 186.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "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": "80-56-8@67762-73-6@25766-18-1@2437-95-8@7785-70-8", "fema_number": "2902", "fema_flavor_profile": "Cedarwood, Pine, Sharp", "odor": "characteristic odor of pine@odor of turpentine", "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "volume3d": "119.2", "fooddb_flavor_profile": "harsh@turpentine@minty@fresh@earthy@sweet@woody@terpene@pine@camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013765", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "harsh@turpentine@minty@fresh@earthy@sweet@woody@terpene@pine@camphor"}, {"pubchem_id": 356, "iupac_name": "octane", "common_name": "octane", "smile": "CCCCCCCC", "molecular_weight": 114.232, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 5, "complexity": 25.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 114.141, "exact_mass": 114.141, "xlogp": "3.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "111-65-9@31372-91-5@50985-84-7", "fema_number": null, "fema_flavor_profile": null, "odor": "gasoline-like", "taste": null, "functional_groups": null, "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3", "volume3d": "111.3", "fooddb_flavor_profile": "alkane@gasoline", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000758", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alkane@gasoline"}, {"pubchem_id": 10882, "iupac_name": "ethyl pentanoate", "common_name": "Ethyl pentanoate", "smile": "CCCCC(=O)OCC", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "539-82-2", "fema_number": "2462", "fema_flavor_profile": "Apple, Dry Fish, Herb, Nut, Yeast", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3", "volume3d": "112.7", "fooddb_flavor_profile": "yeast@apple@pineapple@fruit@sweet@fruity@tropical@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020019", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "yeast@apple@pineapple@fruit@sweet@fruity@tropical@green"}, {"pubchem_id": 13144, "iupac_name": "calcium;2-hydroxypropanoate", "common_name": "calcium lactate", "smile": "CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]", "molecular_weight": 218.218, "hbd_count": 2, "hba_count": 6, "num_rotatablebonds": 0, "complexity": 53.5, "topological_polor_surfacearea": 121.0, "monoisotopic_mass": 218.01, "exact_mass": 218.01, "xlogp": null, "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 3, "cas_id": "5743-48-6@814-80-2@28305-25-1", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "cation@anion@hydroxy compound@alcohol@secondary alcohol@carboxylic acid derivative@carboxylic acid salt@alpha-hydroxyacid", "inchi": "InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2", "volume3d": null, "fooddb_flavor_profile": "odorless", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000881", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless"}, {"pubchem_id": 180, "iupac_name": "propan-2-one", "common_name": "acetone", "smile": "CC(=O)C", "molecular_weight": 58.08, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 26.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 58.042, "exact_mass": 58.042, "xlogp": "-0.1", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "4468-52-4@67-64-1", "fema_number": "3326", "fema_flavor_profile": "Pungent", "odor": "fruity odor@characteristic odor", "taste": "pungent, sweetish", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C3H6O/c1-3(2)4/h1-2H3", "volume3d": "52.8", "fooddb_flavor_profile": "solvent@apple@pear@ethereal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008301", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@apple@pear@ethereal"}, {"pubchem_id": 31276, "iupac_name": "3-methylbutyl acetate", "common_name": "Isoamyl Acetate", "smile": "CC(C)CCOC(=O)C", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 86.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "123-92-2", "fema_number": "2055", "fema_flavor_profile": "Apple, Banana, Glue, Pear", "odor": "pear-like odor@fruity, banana, sweet, fragrant, powerful odor@at room temperature, the low molecular- weight ester isoamyl acetate (iaa)... is a liquid with an intense, but pleasant banana-like odor.@sweet fruity smell", "taste": "bittersweet taste reminiscent of pear ... taste characteristics at 30 ppm: sweet fruity, banana-like with a green ripe nuance.@slight apple taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3", "volume3d": "111.8", "fooddb_flavor_profile": "solvent@bitter@banana@sweet@fruity", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "736", "fooddb_id": "FDB008132", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter@solvent@banana@fruity@sweet"}, {"pubchem_id": 650, "iupac_name": "butane-2,3-dione", "common_name": "2,3-butanedione", "smile": "CC(=O)C(=O)C", "molecular_weight": 86.09, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 71.5, "topological_polor_surfacearea": 34.1, "monoisotopic_mass": 86.037, "exact_mass": 86.037, "xlogp": "-1.3", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "431-03-8", "fema_number": "2370", "fema_flavor_profile": "Butter, Pastry, Yeast", "odor": "quinone odor@vapors have a chlorine-like odor@very strong buttery odor in dilute solution@strong odor", "taste": "taste characteristics at 50 ppm: sweet, buttery, creamy and milky@threshold taste detection in milk (gas chromatically pure): 1.40x10-2 ppm and 2.90x10-2 ppm@in skim milk: 1.00x10-1 ppm@threshold taste detection in water (gas chromatically pure): 5.40x10-3 ppm@in water: 1.00x10-8% (volume/volume or wg/wg).", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3", "volume3d": "71.3", "fooddb_flavor_profile": "butter@caramel@oily@creamy@sweet@pungent@strong", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011930", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@caramel@oily@creamy@sweet@pungent@strong"}, {"pubchem_id": 6569, "iupac_name": "butan-2-one", "common_name": "2-Butanone", "smile": "CCC(=O)C", "molecular_weight": 72.107, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 38.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 72.058, "exact_mass": 72.058, "xlogp": "0.3", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "78-93-3", "fema_number": "2170", "fema_flavor_profile": "Fragrant, Fruit, Pleasant", "odor": "acetone-like odor@sweet, pleasant, pungent@moderately sharp, fragrant, mint- or acetone-like odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3", "volume3d": "65.5", "fooddb_flavor_profile": "ethereal@ether@fruity@acetone@camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003383", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@ether@fruity@acetone@camphor"}, {"pubchem_id": 5317319, "iupac_name": "(6Z)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene", "common_name": "beta-cis-farnesene", "smile": "CC(=CCCC(=CCCC(=C)C=C)C)C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 7, "complexity": 260.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "6.2", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "28973-97-9", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-", "volume3d": "192.1", "fooddb_flavor_profile": "wood@citrus@sweet@woody", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014703", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wood@citrus@sweet@woody"}, {"pubchem_id": 31225, "iupac_name": "2-phenylethyl propanoate", "common_name": "2-Phenylethyl propionate", "smile": "CCC(=O)OCCC1=CC=CC=C1", "molecular_weight": 178.231, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 148.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 178.099, "exact_mass": 178.099, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "122-70-3", "fema_number": "2867", "fema_flavor_profile": "Floral", "odor": "flower fruit odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "volume3d": "149.7", "fooddb_flavor_profile": "red rose@floral@fruity@balsam@honey@styrax", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013618", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "red rose@floral@fruity@balsam@honey@styrax"}, {"pubchem_id": 61503, "iupac_name": "(2R)-2-hydroxypropanoic acid", "common_name": "D-Lactic acid", "smile": "CC(C(=O)O)O", "molecular_weight": 90.078, "hbd_count": 2, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 59.1, "topological_polor_surfacearea": 57.5, "monoisotopic_mass": 90.032, "exact_mass": 90.032, "xlogp": "-0.7", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 1, "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": "10326-41-7", "fema_number": null, "fema_flavor_profile": null, "odor": "odorless@weak unpleasant odor@available forms have very slightly acrid odor", "taste": "mild acid taste and does not overpower weaker aromatic flavors@taste is acrid", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@carboxylic acid derivative@carboxylic acid@alpha-hydroxyacid", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1", "volume3d": "67.9", "fooddb_flavor_profile": "acidic@odorless", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003293", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "acidic@odorless"}, {"pubchem_id": 638278, "iupac_name": "(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one", "common_name": "isoliquiritigenin", "smile": "C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O", "molecular_weight": 256.257, "hbd_count": 3, "hba_count": 4, "num_rotatablebonds": 3, "complexity": 331.0, "topological_polor_surfacearea": 77.8, "monoisotopic_mass": 256.074, "exact_mass": 256.074, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 19, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "13745-20-5@961-29-5", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@phenol or hydroxyhetarene@alkene@aromatic compound", "inchi": "InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+", "volume3d": "201.4", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "906", "fooddb_id": "FDB016335", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 7749, "iupac_name": "ethyl propanoate", "common_name": "Ethyl Propionate", "smile": "CCC(=O)OCC", "molecular_weight": 102.133, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 59.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "105-37-3", "fema_number": "2456", "fema_flavor_profile": "Apple, Pineapple, Rum, Strawberry", "odor": "reminiscent of rum & pineapple@fruity odor@odor of pineapple@butter- or rum-like", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3", "volume3d": "86.7", "fooddb_flavor_profile": "pineapple@grape@fruit@sweet@rum@fruity@juicy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001366", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@grape@fruit@sweet@rum@fruity@juicy"}, {"pubchem_id": 126, "iupac_name": "4-hydroxybenzaldehyde", "common_name": "4-hydroxybenzaldehyde", "smile": "C1=CC(=CC=C1C=O)O", "molecular_weight": 122.123, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 93.1, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 122.037, "exact_mass": 122.037, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "65581-83-1@123-08-0@26099-71-8", "fema_number": "3984", "fema_flavor_profile": "Roast", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H", "volume3d": "98.5", "fooddb_flavor_profile": "woody@sweet@balsam@nutty@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010504", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "woody@sweet@balsam@nutty@almond"}, {"pubchem_id": 263, "iupac_name": "butan-1-ol", "common_name": "1-butanol", "smile": "CCCCO", "molecular_weight": 74.123, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 13.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 74.073, "exact_mass": 74.073, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "5593-70-4@71-36-3@35296-72-1@14254-05-8", "fema_number": "2178", "fema_flavor_profile": "Fruit", "odor": "harsh fusel odor with banana@odor similar to amyl alcohol@rancid, sweet@strong characteristic, mildly alcoholic odor", "taste": "banana, fusel taste@dry, burning taste@5.00x10-1 ppm (taste detection in water, gas chromatically pure)", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", "volume3d": "67.4", "fooddb_flavor_profile": "oil@vanilla@fruit@fusel@sweet@balsam@medicine@medicinal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012614", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@vanilla@fruit@fusel@sweet@balsam@medicine@medicinal"}, {"pubchem_id": 444539, "iupac_name": "(E)-3-phenylprop-2-enoic acid", "common_name": "Cinnamic Acid", "smile": "C1=CC=C(C=C1)C=CC(=O)O", "molecular_weight": 148.161, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 155.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 148.052, "exact_mass": 148.052, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "621-82-9@9045-22-1@140-10-3@63938-16-9", "fema_number": "2288", "fema_flavor_profile": "Floral, Honey, Wood", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene@aromatic compound", "inchi": "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+", "volume3d": "122.1", "fooddb_flavor_profile": "storax@sweet@honey@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008784", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "storax@sweet@honey@balsam"}, {"pubchem_id": 5280598, "iupac_name": "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal", "common_name": "Farnesal", "smile": "CC(=CCCC(=CCCC(=CC=O)C)C)C", "molecular_weight": 220.356, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 289.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 220.183, "exact_mass": 220.183, "xlogp": "4.9", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "19317-11-4@502-67-0", "fema_number": "4019", "fema_flavor_profile": "Mint, Cool", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+", "volume3d": "199.9", "fooddb_flavor_profile": "floral@minty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014515", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@minty"}, {"pubchem_id": 5280445, "iupac_name": "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one", "common_name": "luteolin", "smile": "C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O", "molecular_weight": 286.239, "hbd_count": 4, "hba_count": 6, "num_rotatablebonds": 1, "complexity": 447.0, "topological_polor_surfacearea": 107.0, "monoisotopic_mass": 286.048, "exact_mass": 286.048, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 21, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "491-70-3", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@hydroxy compound@phenol or hydroxyhetarene@1,2-diphenol@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H", "volume3d": "208.7", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "874", "fooddb_id": "FDB013255", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 6213, "iupac_name": "methylsulfonylmethane", "common_name": "Dimethyl sulfone", "smile": "CS(=O)(=O)C", "molecular_weight": 94.128, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 85.3, "topological_polor_surfacearea": 42.5, "monoisotopic_mass": 94.009, "exact_mass": 94.009, "xlogp": "-0.4", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "67-71-0", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "sulfone", "inchi": "InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3", "volume3d": "67.6", "fooddb_flavor_profile": "sulfur@burnt@sulfurous", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB006725", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@burnt@sulfurous"}, {"pubchem_id": 5319754, "iupac_name": "(E)-2-methylpent-2-enal", "common_name": "2-Methyl-2-Pentenal", "smile": "CCC=C(C)C=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 82.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "14250-96-5@623-36-9", "fema_number": "3194", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+", "volume3d": "88.8", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 7710, "iupac_name": "5-pentyloxolan-2-one", "common_name": "gamma-Nonanolactone", "smile": "CCCCCC1CCC(=O)O1", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "104-61-0@57084-16-9", "fema_number": "2781", "fema_flavor_profile": null, "odor": "strong odor reminiscent of coconut", "taste": "taste characteristics at 10 ppm: coconut, creamy, waxy with fatty milky notes", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3", "volume3d": "132.7", "fooddb_flavor_profile": "peach@coconut@waxy@oily@creamy@sweet@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008395", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@waxy@oily@creamy@sweet@buttery"}, {"pubchem_id": 8314, "iupac_name": "2-methylbutanoic acid", "common_name": "2-Methylbutanoic acid", "smile": "CCC(C)C(=O)O", "molecular_weight": 102.133, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 68.5, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "600-07-7@9062-04-8@116-53-0", "fema_number": "2695", "fema_flavor_profile": "Butter, Cheese, Fermented, Sour", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)", "volume3d": "85.3", "fooddb_flavor_profile": "sour@sweat@acid@strawberry@roquefort cheese@pungent@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008135", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@sweat@acid@strawberry@roquefort cheese@pungent@cheese"}, {"pubchem_id": 8499, "iupac_name": "methyl 4-methoxybenzoate", "common_name": "Methyl 4-Methoxybenzoate", "smile": "COC1=CC=C(C=C1)C(=O)OC", "molecular_weight": 166.176, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 3, "complexity": 148.0, "topological_polor_surfacearea": 35.5, "monoisotopic_mass": 166.063, "exact_mass": 166.063, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "121-98-2", "fema_number": "2679", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3", "volume3d": "132.2", "fooddb_flavor_profile": "herbal@sweet@anise@melon@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010588", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@sweet@anise@melon@balsam"}, {"pubchem_id": 60979, "iupac_name": "ethyl 4-methoxybenzoate", "common_name": "Ethyl 4-methoxybenzoate", "smile": "CCOC(=O)C1=CC=C(C=C1)OC", "molecular_weight": 180.203, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 4, "complexity": 160.0, "topological_polor_surfacearea": 35.5, "monoisotopic_mass": 180.079, "exact_mass": 180.079, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "94-30-4", "fema_number": "2420", "fema_flavor_profile": "Anise, Fennel", "odor": null, "taste": null, "functional_groups": "ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3", "volume3d": "145.5", "fooddb_flavor_profile": "aniseed@anise@fruity@balsam@tarragon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010589", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "aniseed@anise@fruity@balsam@tarragon"}, {"pubchem_id": 637758, "iupac_name": "ethyl (E)-3-phenylprop-2-enoate", "common_name": "Ethyl Cinnamate", "smile": "CCOC(=O)C=CC1=CC=CC=C1", "molecular_weight": 176.215, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 179.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 176.084, "exact_mass": 176.084, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "103-36-6@4192-77-2", "fema_number": "2430", "fema_flavor_profile": "Balsamic, Cinnamon, Floral, Fruit, Honey", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene@aromatic compound", "inchi": "InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+", "volume3d": "148.7", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 6086514, "iupac_name": "[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate", "common_name": "Geranyl isobutyrate", "smile": "CC(C)C(=O)OCC=C(C)CCC=C(C)C", "molecular_weight": 224.344, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 269.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 224.178, "exact_mass": 224.178, "xlogp": "4.5", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2345-26-8@2345-24-6", "fema_number": "2513@2775", "fema_flavor_profile": "Fruit@Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+", "volume3d": "197.8", "fooddb_flavor_profile": "peach@apricot@rose@floral@sweet@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017554", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@apricot@rose@floral@sweet@fruity@green"}, {"pubchem_id": 12305247, "iupac_name": "(1aR,4aS,7R,7aS,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene", "common_name": "CID 12305247", "smile": "CC1CCC2C1C3C(C3(C)C)CCC2=C", "molecular_weight": 204.357, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 299.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 204.188, "exact_mass": 204.188, "xlogp": "4.7", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 5, "defined_atom_stereocenter_count": 5, "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": null, "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14-/m1/s1", "volume3d": "174.7", "fooddb_flavor_profile": "wood", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015561", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wood"}, {"pubchem_id": 8768, "iupac_name": "3,4-dihydroxybenzaldehyde", "common_name": "3,4-Dihydroxybenzaldehyde", "smile": "C1=CC(=C(C=C1C=O)O)O", "molecular_weight": 138.122, "hbd_count": 2, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 124.0, "topological_polor_surfacearea": 57.5, "monoisotopic_mass": 138.032, "exact_mass": 138.032, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "139-85-5", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@1,2-diphenol@aromatic compound", "inchi": "InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H", "volume3d": "105.6", "fooddb_flavor_profile": "almond@medical@bitter@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012060", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "almond@medical@bitter@dry"}, {"pubchem_id": 5281654, "iupac_name": "3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one", "common_name": "Isorhamnetin", "smile": "COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O", "molecular_weight": 316.265, "hbd_count": 4, "hba_count": 7, "num_rotatablebonds": 2, "complexity": 503.0, "topological_polor_surfacearea": 116.0, "monoisotopic_mass": 316.058, "exact_mass": 316.058, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 23, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "480-19-3", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@oxo(het)arene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3", "volume3d": "229.3", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "885", "fooddb_id": "FDB000604", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 77932, "iupac_name": "2-(propan-2-yldisulfanyl)propane", "common_name": "Diisopropyl disulfide", "smile": "CC(C)SSC(C)C", "molecular_weight": 150.298, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 42.5, "topological_polor_surfacearea": 50.6, "monoisotopic_mass": 150.054, "exact_mass": 150.054, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "4253-89-8", "fema_number": "3827", "fema_flavor_profile": "Durian, Onion, Roasted Onion, Sulfur, Tropical Fruit", "odor": null, "taste": null, "functional_groups": "disulfide@sulfenic acid derivative", "inchi": "InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3", "volume3d": "122.6", "fooddb_flavor_profile": "cabbage@sulfurous@onion@alliaceous@meaty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000734", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cabbage@sulfurous@onion@alliaceous@meaty"}, {"pubchem_id": 637542, "iupac_name": "(E)-3-(4-hydroxyphenyl)prop-2-enoic acid", "common_name": "p-coumaric acid", "smile": "C1=CC(=CC=C1C=CC(=O)O)O", "molecular_weight": 164.16, "hbd_count": 2, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 178.0, "topological_polor_surfacearea": 57.5, "monoisotopic_mass": 164.047, "exact_mass": 164.047, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "501-98-4@7400-08-0@50940-26-6@4501-31-9", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid@alkene@aromatic compound", "inchi": "InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+", "volume3d": "130.3", "fooddb_flavor_profile": "balsam@balsamic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002594", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsam@balsamic"}, {"pubchem_id": 5366844, "iupac_name": "methyl (E)-non-3-enoate", "common_name": "Methyl 3-nonenoate", "smile": "CCCCCC=CCC(=O)OC", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 139.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "36781-67-6@13481-87-3", "fema_number": "3710", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3/b8-7+", "volume3d": "149.7", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 12020, "iupac_name": "pent-1-en-3-ol", "common_name": "1-Penten-3-Ol", "smile": "CCC(C=C)O", "molecular_weight": 86.134, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 41.2, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "616-25-1", "fema_number": "3584", "fema_flavor_profile": "Butter, Fish, Green, Oxidized, Wet Earth", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@alkene", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3", "volume3d": "78.1", "fooddb_flavor_profile": "butter@vegetable@bitter@horseradish@pungent@tropical@fruity@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "776", "fooddb_id": "FDB008240", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@pungent@tropical@horseradish@green@vegetable@bitter@fruity"}, {"pubchem_id": 12366, "iupac_name": "ethyl hexadecanoate", "common_name": "Ethyl Palmitate", "smile": "CCCCCCCCCCCCCCCC(=O)OCC", "molecular_weight": 284.484, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 16, "complexity": 202.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 284.272, "exact_mass": 284.272, "xlogp": "7.8", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "628-97-7", "fema_number": "2451", "fema_flavor_profile": "Wax", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3", "volume3d": null, "fooddb_flavor_profile": "mild@wax@milky@waxy@creamy@fruity@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001022", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mild@wax@milky@waxy@creamy@fruity@balsam"}, {"pubchem_id": 6549, "iupac_name": "3,7-dimethylocta-1,6-dien-3-ol", "common_name": "Linalool", "smile": "CC(=CCCC(C)(C=C)O)C", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 154.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "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": "22564-99-4@78-70-6", "fema_number": "2635", "fema_flavor_profile": "Coriander, Floral, Lavender, Lemon, Rose", "odor": "odor similar to that of bergamot oil and french lavender@typical floral odor free from camphoraceous and terpenic notes@floral, spicy, wood odor@flowery-fresh odor and reminiscent of lily of the valley", "taste": "taste characteristics at 30 ppm: floral, woody, sweet with a green, spicy tropical nuance@flavor characteristics: light, floral@spicy, citrus taste", "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "volume3d": "139.5", "fooddb_flavor_profile": "lemon@citrus@orange@floral@sweet@woody@blueberry@bois de rose@lavender@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014940", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@orange@floral@sweet@woody@blueberry@bois de rose@lavender@flower@green"}, {"pubchem_id": 8158, "iupac_name": "nonanoic acid", "common_name": "Nonanoic Acid", "smile": "CCCCCCCCC(=O)O", "molecular_weight": 158.241, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 99.7, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "68937-75-7@67762-36-1@112-05-0", "fema_number": "2784", "fema_flavor_profile": "Fat, Green, Sour", "odor": "fatty odor@coconut aroma@slight odor", "taste": "unpleasant taste@excellent coconut taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)", "volume3d": "138.3", "fooddb_flavor_profile": "cultured dairy@fat@waxy@green@dirty@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003306", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cultured dairy@fat@waxy@green@dirty@cheese"}, {"pubchem_id": 31234, "iupac_name": "3-phenylpropan-1-ol", "common_name": "3-Phenylpropan-1-ol", "smile": "C1=CC=C(C=C1)CCCO", "molecular_weight": 136.194, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 74.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 136.089, "exact_mass": 136.089, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "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": "1335-12-2@122-97-4@93842-54-7", "fema_number": "2885", "fema_flavor_profile": "Arise, Cinnamon, Fruit", "odor": "floral odor@blossomy-balsamic odor, slightly reminiscent of hyacinths@sweet, hyacinth-mignonette odor", "taste": "sweet and pungent taste suggestive of apricot@spicy, cinnamon, balsamic, fruity, winey and honey-like with floral nuances", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "volume3d": "118.1", "fooddb_flavor_profile": "mignonette@cinnamyl@fruit@sweet@anise@balsam@hyacinth@spicy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012188", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mignonette@cinnamyl@fruit@sweet@anise@balsam@hyacinth@spicy@cinnamon"}, {"pubchem_id": 5362782, "iupac_name": "methyl (E)-hex-3-enoate", "common_name": "3-Hexenoic acid, methyl ester", "smile": "CCC=CCC(=O)OC", "molecular_weight": 128.171, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 106.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 128.084, "exact_mass": 128.084, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "13894-61-6@2396-78-3", "fema_number": "3364", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+", "volume3d": "110.6", "fooddb_flavor_profile": "earthy@sweet@slightly fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008095", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "earthy@sweet@slightly fruity"}, {"pubchem_id": 445070, "iupac_name": "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol", "common_name": "farnesol", "smile": "CC(=CCCC(=CCCC(=CCO)C)C)C", "molecular_weight": 222.372, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 265.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 222.198, "exact_mass": 222.198, "xlogp": "4.8", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-28-5@4602-84-0", "fema_number": "2478", "fema_flavor_profile": "Oil", "odor": "delicate flowery odor@mild, oily@weak citrus-lime odor", "taste": "weak citrus-lime taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+", "volume3d": "201.5", "fooddb_flavor_profile": "orange@linden@mild@clove@fresh@waxy@floral@muguet@sweet@anise@lily@balsam@angelica@pear@grapefruit", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014891", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@linden@mild@clove@fresh@waxy@floral@muguet@sweet@anise@lily@balsam@angelica@pear@grapefruit"}]}