{"entity_id": 364, "category": "vegetable-fruit", "category_readable": "Vegetable Fruit", "entity_alias": "tomato", "entity_alias_basket": "tomato, tomato-juice, tomato-paste, tomato-puree", "entity_alias_readable": "Tomato", "entity_alias_synonyms": "Tomato", "entity_alias_url": "https://en.wikipedia.org/wiki/Tomato", "natural_source_name": "Solanum", "natural_source_url": "https://en.wikipedia.org/wiki/Solanum", "entity_flavor_profile_union": null, "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "fema_flavor_profile": "", "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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012225", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB015360", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wood@woody"}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": 7725, "iupac_name": "4-methylbenzaldehyde", "common_name": "p-Tolualdehyde", "smile": "CC1=CC=C(C=C1)C=O", "molecular_weight": 120.151, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 90.7, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 120.058, "exact_mass": 120.058, "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": "104-87-0", "fema_number": "", "fema_flavor_profile": "", "odor": "floral odor", "taste": "", "functional_groups": "carbonyl compound@aldehyde@aromatic compound", "inchi": "InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3", "volume3d": "103.7", "fooddb_flavor_profile": "cherry@deep@fruity@phenolic", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000808", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cherry@deep@fruity@phenolic"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 237332, "iupac_name": "5-(hydroxymethyl)furan-2-carbaldehyde", "common_name": "5-Hydroxymethylfurfural", "smile": "C1=C(OC(=C1)C=O)CO", "molecular_weight": 126.111, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 103.0, "topological_polor_surfacearea": 50.4, "monoisotopic_mass": 126.032, "exact_mass": 126.032, "xlogp": "-0.6", "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": "67-47-0", "fema_number": "", "fema_flavor_profile": "", "odor": "odor of chamomile flowers", "taste": "butter, caramel, musty", "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@alcohol@primary alcohol@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2", "volume3d": "97.2", "fooddb_flavor_profile": "caramel@waxy@fatty@musty@cardboard", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012717", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@waxy@fatty@musty@cardboard"}, {"pubchem_id": 62725, "iupac_name": "2-(2-methylpropyl)-1,3-thiazole", "common_name": "2-Isobutylthiazole", "smile": "CC(C)CC1=NC=CS1", "molecular_weight": 141.232, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 83.0, "topological_polor_surfacearea": 41.1, "monoisotopic_mass": 141.061, "exact_mass": 141.061, "xlogp": "2.6", "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": "18640-74-9", "fema_number": "3134", "fema_flavor_profile": "Green, Tomato, Tomato Leaf, Wine", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3", "volume3d": "115.0", "fooddb_flavor_profile": "wasabi@privet@vegetable@tomato@earthy@tomato leaf@leaf@metallic@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008546", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wasabi@privet@vegetable@tomato@earthy@tomato leaf@leaf@metallic@green"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 12613, "iupac_name": "3-methylbutyl 3-methylbutanoate", "common_name": "Isoamyl Isovalerate", "smile": "CC(C)CCOC(=O)CC(C)C", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 128.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.1", "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": "659-70-1", "fema_number": "2085", "fema_flavor_profile": "Green", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3", "volume3d": "149.5", "fooddb_flavor_profile": "apple@jammy@ripe@sweet@fruity@tropical@mango@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB001327", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@jammy@ripe@sweet@fruity@tropical@mango@green"}, {"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": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB011679", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@slightly waxy"}, {"pubchem_id": 7738, "iupac_name": "(4-methoxyphenyl)methanol", "common_name": "4-Methoxybenzyl Alcohol", "smile": "COC1=CC=C(C=C1)CO", "molecular_weight": 138.166, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 85.3, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 138.068, "exact_mass": 138.068, "xlogp": "1.1", "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": "1331-81-3@105-13-5", "fema_number": "2099", "fema_flavor_profile": "Flower, Herb", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@primary alcohol@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3", "volume3d": "113.5", "fooddb_flavor_profile": "caramel@chocolate@powdery@vanilla@rose@lilac@floral@sweet@honey@hawthorn@hyacinth@flower", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012554", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@chocolate@powdery@vanilla@rose@lilac@floral@sweet@honey@hawthorn@hyacinth@flower"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 18554, "iupac_name": "2-ethylfuran", "common_name": "2-Ethylfuran", "smile": "CCC1=CC=CO1", "molecular_weight": 96.129, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 52.1, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 96.058, "exact_mass": 96.058, "xlogp": "2.4", "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": "3208-16-0", "fema_number": "3673", "fema_flavor_profile": "Butter, Caramel", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3", "volume3d": "83.5", "fooddb_flavor_profile": "earthy@sweet@burnt@malty", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB020370", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "earthy@sweet@burnt@malty"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008206", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pungent@cheese"}, {"pubchem_id": 10452, "iupac_name": "1,4-dithiane", "common_name": "1,4-Dithiane", "smile": "C1CSCCS1", "molecular_weight": 120.228, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 26.5, "topological_polor_surfacearea": 50.6, "monoisotopic_mass": 120.007, "exact_mass": 120.007, "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": "505-29-3", "fema_number": "3831", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "thioether@heterocyclic compound", "inchi": "InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2", "volume3d": "88.1", "fooddb_flavor_profile": "solvent@sulfurous@garlic@onion@pyridine@fishy", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008047", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@sulfurous@garlic@onion@pyridine@fishy"}, {"pubchem_id": 72277, "iupac_name": "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol", "common_name": "(-)-Epigallocatechin", "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": "970-74-1", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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-/m1/s1", "volume3d": "219.2", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "814", "fooddb_id": "FDB017700", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 62445, "iupac_name": "2-methylbutyl 3-methylbutanoate", "common_name": "2-Methylbutyl isovalerate", "smile": "CCC(C)COC(=O)CC(C)C", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 130.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.1", "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": "2445-77-4", "fema_number": "3506", "fema_flavor_profile": "Fruit", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3", "volume3d": "149.4", "fooddb_flavor_profile": "apple@herbal@green@earthy@fruity@soapy@cheese", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB017248", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@herbal@green@earthy@fruity@soapy@cheese"}, {"pubchem_id": 5324489, "iupac_name": "(Z)-hex-2-en-1-ol", "common_name": "cis-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": "928-94-9", "fema_number": "3924", "fema_flavor_profile": "Fruit, Green, Green Fruit, Leaf, Wine", "odor": "", "taste": "", "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": "90.8", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 12230, "iupac_name": "methylsulfanylethane", "common_name": "Ethyl methyl sulfide", "smile": "CCSC", "molecular_weight": 76.157, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 7.2, "topological_polor_surfacearea": 25.3, "monoisotopic_mass": 76.035, "exact_mass": 76.035, "xlogp": "1.5", "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": "624-89-5", "fema_number": "3860", "fema_flavor_profile": "Garlic, Sulfur", "odor": "", "taste": "", "functional_groups": "thioether", "inchi": "InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3", "volume3d": "65.6", "fooddb_flavor_profile": "sulfur@garlic@vegetable@sulfury@fatty@earthy@woody@nutty@wine_like@meaty@spicy@citrus@sulfurous@coffee@herbaceous@green@cabbage@pyridine@tomato@fishy@floral@fruity", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003265", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@garlic@vegetable@sulfury@fatty@earthy@woody@nutty@wine_like@meaty@spicy@citrus@sulfurous@coffee@herbaceous@green@cabbage@pyridine@tomato@fishy@floral@fruity"}, {"pubchem_id": 5370101, "iupac_name": "(3E)-6-methylhepta-3,5-dien-2-one", "common_name": "6-Methylhepta-3,5-dien-2-one", "smile": "CC(=CC=CC(=O)C)C", "molecular_weight": 124.183, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 148.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 124.089, "exact_mass": 124.089, "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": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "16647-04-4@1604-28-0", "fema_number": "3363", "fema_flavor_profile": "Spice", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+", "volume3d": "113.0", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 6428936, "iupac_name": "(Z)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal", "common_name": "Methialdol", "smile": "CSCCC=C(CSC)C=O", "molecular_weight": 190.319, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 6, "complexity": 132.0, "topological_polor_surfacearea": 67.7, "monoisotopic_mass": 190.049, "exact_mass": 190.049, "xlogp": "1.6", "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": "59902-01-1", "fema_number": "3483", "fema_flavor_profile": "Savory", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@thioether@alkene", "inchi": "InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4-", "volume3d": "153.6", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 402, "iupac_name": "sulfane", "common_name": "hydrogen sulfide", "smile": "S", "molecular_weight": 34.076, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 0.0, "topological_polor_surfacearea": 1.0, "monoisotopic_mass": 33.988, "exact_mass": 33.988, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 1, "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": "7783-06-4@37331-50-3", "fema_number": "3779", "fema_flavor_profile": "", "odor": "pure sulfur is odorless, but traces of hydrocarbon impurity may impart an oily and/or rotten egg odor", "taste": "faint taste@tasteless", "functional_groups": "", "inchi": "InChI=1S/H2S/h1H2", "volume3d": "24.4", "fooddb_flavor_profile": "egg@rotten", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB009599", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "egg@rotten"}, {"pubchem_id": 5283339, "iupac_name": "(2E,4E)-nona-2,4-dienal", "common_name": "trans,trans-2,4-Nonadienal", "smile": "CCCCC=CC=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": "2.7", "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": "30551-17-8@5910-87-2@6750-03-4", "fema_number": "3212", "fema_flavor_profile": "Cereal, Deep Fried, Fat, Watermelon, Wet Wool", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+", "volume3d": "126.4", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "fooddb_id": "FDB001126", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@bitter"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB001224", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "grassy@very mild"}, {"pubchem_id": 61808, "iupac_name": "4-methyl-2-propan-2-yl-1,3-thiazole", "common_name": "2-Isopropyl-4-methylthiazole", "smile": "CC1=CSC(=N1)C(C)C", "molecular_weight": 141.232, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 92.9, "topological_polor_surfacearea": 41.1, "monoisotopic_mass": 141.061, "exact_mass": 141.061, "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": "15679-13-7", "fema_number": "3555", "fema_flavor_profile": "Meat, Roast, Sulfur", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3", "volume3d": "115.3", "fooddb_flavor_profile": "nut@rooty@vegetable@earthy@fruit@tropical@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB016151", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nut@rooty@vegetable@earthy@fruit@tropical@green"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB030075", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 637920, "iupac_name": "(E)-pent-3-en-2-one", "common_name": "Methyl propenyl ketone", "smile": "CC=CC(=O)C", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 72.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "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": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "625-33-2@3102-33-8", "fema_number": "3417", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+", "volume3d": "76.5", "fooddb_flavor_profile": "acetone@fishy@fruity@phenolic", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008241", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "acetone@fishy@fruity@phenolic"}, {"pubchem_id": 8375, "iupac_name": "1-(2-hydroxyphenyl)ethanone", "common_name": "2'-Hydroxyacetophenone", "smile": "CC(=O)C1=CC=CC=C1O", "molecular_weight": 136.15, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 131.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 136.052, "exact_mass": 136.052, "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": "118-93-4", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3", "volume3d": "110.3", "fooddb_flavor_profile": "tobacco@hawthorne@herbal@sweet@honey@hawthorn@phenolic", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB010500", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@hawthorne@herbal@sweet@honey@hawthorn@phenolic"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "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": "", "fooddb_id": "FDB001982", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless@sweet"}, {"pubchem_id": 61663, "iupac_name": "5-methylthiophene-2-carbaldehyde", "common_name": "13679-70-4", "smile": "CC1=CC=C(S1)C=O", "molecular_weight": 126.173, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 92.5, "topological_polor_surfacearea": 45.3, "monoisotopic_mass": 126.014, "exact_mass": 126.014, "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": "13679-70-4", "fema_number": "3209", "fema_flavor_profile": "Sulfur", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3", "volume3d": "98.5", "fooddb_flavor_profile": "sulfur@acetophenone@sweet@woody@cherry@almond@furfural", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB009874", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@acetophenone@sweet@woody@cherry@almond@furfural"}, {"pubchem_id": 7707, "iupac_name": "3-phenylpropanal", "common_name": "3-Phenylpropanal", "smile": "C1=CC=C(C=C1)CCC=O", "molecular_weight": 134.178, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 92.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 134.073, "exact_mass": 134.073, "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": "104-53-0@1335-10-0", "fema_number": "2887", "fema_flavor_profile": "Green", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@aromatic compound", "inchi": "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2", "volume3d": "116.0", "fooddb_flavor_profile": "chocolate@cortex@clove@foliage@strawberry@fresh@green@honey@balsam@leaf@hyacinth@storax@cinnamon", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB011835", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "chocolate@cortex@clove@foliage@strawberry@fresh@green@honey@balsam@leaf@hyacinth@storax@cinnamon"}, {"pubchem_id": 61206, "iupac_name": "6,10,14-trimethylpentadeca-5,9,13-trien-2-one", "common_name": "Farnesylacetone", "smile": "CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C", "molecular_weight": 262.437, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 9, "complexity": 352.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 262.23, "exact_mass": 262.23, "xlogp": "5.6", "charge": 0, "heavy_atom_count": 19, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 2, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1117-51-7@762-29-8@3953-35-3@3796-69-8", "fema_number": "3442", "fema_flavor_profile": "Fruit", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3", "volume3d": "238.3", "fooddb_flavor_profile": "floral@creamy@wine@fruity", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012988", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@creamy@wine@fruity"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000933", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@odorless@mild"}, {"pubchem_id": 12105, "iupac_name": "3-methylbenzaldehyde", "common_name": "3-Methylbenzaldehyde", "smile": "CC1=CC=CC(=C1)C=O", "molecular_weight": 120.151, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 98.7, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 120.058, "exact_mass": 120.058, "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": "620-23-5", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@aromatic compound", "inchi": "InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3", "volume3d": "103.3", "fooddb_flavor_profile": "benzaldehyde@sweet@fruity@cherry@phenolic", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000807", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "benzaldehyde@sweet@fruity@cherry@phenolic"}, {"pubchem_id": 519539, "iupac_name": "2-butan-2-yl-1,3-thiazole", "common_name": "2-sec-Butylthiazole", "smile": "CCC(C)C1=NC=CS1", "molecular_weight": 141.232, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 85.0, "topological_polor_surfacearea": 41.1, "monoisotopic_mass": 141.061, "exact_mass": 141.061, "xlogp": "2.5", "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": "18277-27-5", "fema_number": "3372", "fema_flavor_profile": "Green", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3", "volume3d": "115.3", "fooddb_flavor_profile": "raw@pepper@herbal@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB016135", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "raw@pepper@herbal@green"}, {"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": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 7966, "iupac_name": "cyclohexanol", "common_name": "Cyclohexanol", "smile": "C1CCC(CC1)O", "molecular_weight": 100.161, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 46.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "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": "108-93-0", "fema_number": "", "fema_flavor_profile": "", "odor": "camphor-like odor", "taste": "", "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2", "volume3d": "84.6", "fooddb_flavor_profile": "phenol@menthol@camphor", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003415", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "phenol@menthol@camphor"}, {"pubchem_id": 8294, "iupac_name": "3,7-dimethylocta-1,6-dien-3-yl acetate", "common_name": "Linalyl Acetate", "smile": "CC(=CCCC(C)(C=C)OC(=O)C)C", "molecular_weight": 196.29, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 237.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 196.146, "exact_mass": 196.146, "xlogp": "3.3", "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": "40135-38-4@115-95-7", "fema_number": "2636", "fema_flavor_profile": "Fruit", "odor": "...floral-fruity odor, reminiscent of bergamot and it also has some pear character@bergamot-lavender odor@sweet, floral-fruity odor recalling bergamot and pear.", "taste": "persistent sweet, acrid taste@sweet, fruity, pear-like with a faintly floral note", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3", "volume3d": "169.4", "fooddb_flavor_profile": "citrus@fruit@sweet@woody@bergamot@lavender@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB019133", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@fruit@sweet@woody@bergamot@lavender@green"}, {"pubchem_id": 875, "iupac_name": "2,3-dihydroxybutanedioic acid", "common_name": "DL-Tartaric acid", "smile": "C(C(C(=O)O)O)(C(=O)O)O", "molecular_weight": 150.086, "hbd_count": 4, "hba_count": 6, "num_rotatablebonds": 3, "complexity": 134.0, "topological_polor_surfacearea": 115.0, "monoisotopic_mass": 150.016, "exact_mass": 150.016, "xlogp": "-1.9", "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": "133-37-9@526-83-0@868-14-4", "fema_number": "3044", "fema_flavor_profile": "", "odor": "", "taste": "pleasant acidulous taste", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@1,2-diol@carboxylic acid derivative@carboxylic acid@alpha-hydroxyacid", "inchi": "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)", "volume3d": "101.9", "fooddb_flavor_profile": "caramellic@very mild", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB001112", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramellic@very mild"}, {"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": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008292", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "shrimp@ammoniacal"}, {"pubchem_id": 19603, "iupac_name": "2-heptylfuran", "common_name": "2-Heptylfuran", "smile": "CCCCCCCC1=CC=CO1", "molecular_weight": 166.264, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 101.0, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 166.136, "exact_mass": 166.136, "xlogp": "4.7", "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": "3777-71-7", "fema_number": "3401", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3", "volume3d": "147.8", "fooddb_flavor_profile": "lactonic@roasted@fatty@oily@nutty@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB015044", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lactonic@roasted@fatty@oily@nutty@green"}, {"pubchem_id": 7938, "iupac_name": "2,6-dimethylpyrazine", "common_name": "2,6-Dimethylpyrazine", "smile": "CC1=CN=CC(=N1)C", "molecular_weight": 108.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 64.9, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 108.069, "exact_mass": 108.069, "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": "108-50-9", "fema_number": "3273", "fema_flavor_profile": "Cocoa, Coffee, Green, Roast Beef, Roasted Nut", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3", "volume3d": "90.5", "fooddb_flavor_profile": "roast beef@roasted nuts@coffee@cocoa@roasted nut", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB013908", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "roast beef@roasted nuts@coffee@cocoa@roasted nut"}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 8858, "iupac_name": "4-methylpent-3-en-2-one", "common_name": "Mesityl Oxide", "smile": "CC(=CC(=O)C)C", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 96.7, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "141-79-7", "fema_number": "3368", "fema_flavor_profile": "", "odor": "... spearmint ...@commercial grade exhibits an unpleasant odor@peppermint- or honey-like odor", "taste": "oily taste", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3", "volume3d": "88.8", "fooddb_flavor_profile": "acrylic@vegetable@chemical@earthy@sweet@pungent", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008178", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "acrylic@vegetable@chemical@earthy@sweet@pungent"}, {"pubchem_id": 5372954, "iupac_name": "(Z)-3-phenylprop-2-enoic acid", "common_name": "cis-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@102-94-3", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "121.3", "fooddb_flavor_profile": "sweet@honey@balsam@storax@cinnamon", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012052", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@honey@balsam@storax@cinnamon"}, {"pubchem_id": 445154, "iupac_name": "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol", "common_name": "resveratrol", "smile": "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O", "molecular_weight": 228.247, "hbd_count": 3, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 246.0, "topological_polor_surfacearea": 60.7, "monoisotopic_mass": 228.079, "exact_mass": 228.079, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 17, "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": "501-36-0", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@alkene@aromatic compound", "inchi": "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+", "volume3d": "182.8", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "923", "fooddb_id": "FDB011814", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": 5366074, "iupac_name": "(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one", "common_name": "Damascenone", "smile": "CC=CC(=O)C1=C(C=CCC1(C)C)C", "molecular_weight": 190.286, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 327.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 190.136, "exact_mass": 190.136, "xlogp": "3.2", "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": "23696-85-7@23726-93-4", "fema_number": "3420", "fema_flavor_profile": "Floral", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+", "volume3d": "164.9", "fooddb_flavor_profile": "apple@tobacco@rose@smoky@sweet@honey", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB015480", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@tobacco@rose@smoky@sweet@honey"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "fema_flavor_profile": "", "odor": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000882", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nutty@faint@phenolic"}, {"pubchem_id": 460, "iupac_name": "2-methoxyphenol", "common_name": "guaiacol", "smile": "COC1=CC=CC=C1O", "molecular_weight": 124.139, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 83.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 124.052, "exact_mass": 124.052, "xlogp": "1.3", "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": "8021-39-4@26638-03-9@90-05-1@8001-58-9", "fema_number": "2532", "fema_flavor_profile": "Burnt, Phenol, Wood", "odor": "aromatic odor@characteristic sweet odor, slightly phenolic", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3", "volume3d": "100.0", "fooddb_flavor_profile": "spice@vanilla@smoky@sweet@woody@phenolic@medicine@medicinal@smoke", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB011885", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spice@vanilla@smoky@sweet@woody@phenolic@medicine@medicinal@smoke"}, {"pubchem_id": 3776, "iupac_name": "propan-2-ol", "common_name": "isopropanol", "smile": "CC(C)O", "molecular_weight": 60.096, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 10.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 60.058, "exact_mass": 60.058, "xlogp": "0.3", "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": "67-63-0", "fema_number": "2929", "fema_flavor_profile": "Floral", "odor": "pleasant odor@slight odor resembling that of a mixture of ethanol and acetone@odor of rubbing alcohol", "taste": "slightly bitter taste@burning taste", "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3", "volume3d": "54.3", "fooddb_flavor_profile": "musty@alcohol@woody@bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "275", "fooddb_id": "FDB008282", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "woody@bitter@musty@alcohol"}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 222285, "iupac_name": "(2S,3R)-butane-1,2,3,4-tetrol", "common_name": "Erythritol", "smile": "C(C(C(CO)O)O)O", "molecular_weight": 122.12, "hbd_count": 4, "hba_count": 4, "num_rotatablebonds": 3, "complexity": 48.0, "topological_polor_surfacearea": 80.9, "monoisotopic_mass": 122.058, "exact_mass": 122.058, "xlogp": "-2.3", "charge": 0, "heavy_atom_count": 8, "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": "149-32-6", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "about twice as sweet as sucrose@compared to sucrose, it exhibits a sweetness of 60-70% depending on the food system", "functional_groups": "hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol", "inchi": "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+", "volume3d": "90.2", "fooddb_flavor_profile": "odorless", "super_sweet": "Sweet-like", "bitter": 0, "supersweetdb_id": "30570", "bitterdb_id": "", "fooddb_id": "FDB000371", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless@sweet-like"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 7460, "iupac_name": "2-methyl-5-propan-2-ylcyclohexa-1,3-diene", "common_name": "Alpha-Phellandrene", "smile": "CC1=CCC(C=C1)C(C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 161.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "3.2", "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": "99-83-2@1329-99-3@4221-98-1@34448-33-4", "fema_number": "2856", "fema_flavor_profile": "Citrus, Fresh, Mint, Pepper, Spice, Wood", "odor": "", "taste": "", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3", "volume3d": "122.0", "fooddb_flavor_profile": "mint@citrus@peppery@spice@herbal@turpentine@woody@terpene@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB014629", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@citrus@peppery@spice@herbal@turpentine@woody@terpene@green"}, {"pubchem_id": 62384, "iupac_name": "2,2,4-trimethyl-1,3-dioxolane", "common_name": "2,2,4-Trimethyl-1,3-dioxolane", "smile": "CC1COC(O1)(C)C", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 88.5, "topological_polor_surfacearea": 18.5, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "0.9", "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": "1193-11-9", "fema_number": "3441", "fema_flavor_profile": "Savory", "odor": "", "taste": "", "functional_groups": "acetal@heterocyclic compound", "inchi": "InChI=1S/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3", "volume3d": "95.3", "fooddb_flavor_profile": "raw@potato@vegetable@earthy@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB016283", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "raw@potato@vegetable@earthy@green"}, {"pubchem_id": 643950, "iupac_name": "(Z)-but-2-enal", "common_name": "cis-Crotonaldehyde", "smile": "CC=CC=O", "molecular_weight": 70.091, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 45.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 70.042, "exact_mass": 70.042, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 5, "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": "15798-64-8@123-73-9", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-", "volume3d": "63.6", "fooddb_flavor_profile": "flower", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012544", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "flower"}, {"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": "", "fema_flavor_profile": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 11747, "iupac_name": "pentane-2,3-dione", "common_name": "2,3-Pentanedione", "smile": "CCC(=O)C(=O)C", "molecular_weight": 100.117, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 94.3, "topological_polor_surfacearea": 34.1, "monoisotopic_mass": 100.052, "exact_mass": 100.052, "xlogp": "0.1", "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": "600-14-6", "fema_number": "2841", "fema_flavor_profile": "", "odor": "somewhat sweet odor similar to quinone ... detection: 20 ppb. aroma characteristics at 1.0%: buttery diacytl-like, fermented dairy and creamy, popcorn buttery", "taste": "penetrating buttery taste on dilution...taste characteristics at 1 to 5 ppm: sweet buttery, creamy, cheesy, slightly toasted dairy, with a rich baked goods nuance and good mouth feel", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3", "volume3d": "83.9", "fooddb_flavor_profile": "butter@cream@caramel@sweet@pungent@creamy@nutty@cheese", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008229", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@cream@caramel@sweet@pungent@creamy@nutty@cheese"}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "pungent, mustard-like odor", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008312", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mustard@pungent"}, {"pubchem_id": 9064, "iupac_name": "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol", "common_name": "Cianidanol", "smile": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O", "molecular_weight": 290.271, "hbd_count": 5, "hba_count": 6, "num_rotatablebonds": 1, "complexity": 364.0, "topological_polor_surfacearea": 110.0, "monoisotopic_mass": 290.079, "exact_mass": 290.079, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 21, "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": "154-23-4@8001-48-7@100786-01-4@7295-85-4", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@phenol or hydroxyhetarene@1,2-diphenol@ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1", "volume3d": "212.2", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "809", "fooddb_id": "FDB002571", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"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": "", "fema_flavor_profile": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 9895, "iupac_name": "2,6,6-trimethylcyclohexene-1-carbaldehyde", "common_name": "beta-Cyclocitral", "smile": "CC1=C(C(CCC1)(C)C)C=O", "molecular_weight": 152.237, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 199.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "52844-21-0@432-25-7", "fema_number": "3639", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3", "volume3d": "130.1", "fooddb_flavor_profile": "mint@saffron@tobacco@herbal@damascone@sweet@tropical@clean@fruity@rose oxide@minty", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB020874", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@saffron@tobacco@herbal@damascone@sweet@tropical@clean@fruity@rose oxide@minty"}, {"pubchem_id": 11142, "iupac_name": "3-methylidene-6-propan-2-ylcyclohexene", "common_name": "Beta-Phellandrene", "smile": "CC(C)C1CCC(=C)C=C1", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 151.0, "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": "555-10-2@6153-17-9", "fema_number": "", "fema_flavor_profile": "", "odor": "pleasant odor", "taste": "burning taste", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3", "volume3d": "122.4", "fooddb_flavor_profile": "mint@terpentine", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB014917", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@terpentine"}, {"pubchem_id": 8091, "iupac_name": "methyl octanoate", "common_name": "Methyl octanoate", "smile": "CCCCCCCC(=O)OC", "molecular_weight": 158.241, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 99.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "3.6", "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": "111-11-5", "fema_number": "2728", "fema_flavor_profile": "Fruit, Orange, Wax, Wine", "odor": "powerful, winey, fruity, and orange-like odor", "taste": "oily, somewhat orange taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3", "volume3d": "138.7", "fooddb_flavor_profile": "orange@vegetable@herbal@waxy@sweet@aldehydic@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003337", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@vegetable@herbal@waxy@sweet@aldehydic@green"}, {"pubchem_id": 60983, "iupac_name": "heptane-2,3-dione", "common_name": "2,3-Heptanedione", "smile": "CCCCC(=O)C(=O)C", "molecular_weight": 128.171, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 116.0, "topological_polor_surfacearea": 34.1, "monoisotopic_mass": 128.084, "exact_mass": 128.084, "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": "96-04-8", "fema_number": "2543", "fema_flavor_profile": "Dairy", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3", "volume3d": "109.7", "fooddb_flavor_profile": "oily@butter@cheese", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008049", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oily@butter@cheese"}, {"pubchem_id": 16217806, "iupac_name": "[(3S)-3-amino-3-carboxypropyl]-dimethylsulfanium;chloride", "common_name": "Vitamin U", "smile": "C[S+](C)CCC(C(=O)O)N.[Cl-]", "molecular_weight": 199.693, "hbd_count": 2, "hba_count": 4, "num_rotatablebonds": 4, "complexity": 116.0, "topological_polor_surfacearea": 64.3, "monoisotopic_mass": 199.043, "exact_mass": 199.043, "xlogp": "", "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": 2, "cas_id": "1115-84-0", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "cation@anion@amine@primary amine@primary aliphatic amine (alkylamine)@carboxylic acid derivative@carboxylic acid@alpha-aminoacid", "inchi": "InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1", "volume3d": "", "fooddb_flavor_profile": "potato@tomato@sulfury@malty@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB018071", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "potato@tomato@sulfury@malty@green"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 1068, "iupac_name": "methylsulfanylmethane", "common_name": "dimethyl sulfide", "smile": "CSC", "molecular_weight": 62.13, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 2.8, "topological_polor_surfacearea": 25.3, "monoisotopic_mass": 62.019, "exact_mass": 62.019, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 3, "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": "31533-72-9@75-18-3", "fema_number": "2746", "fema_flavor_profile": "Cabbage, Organic, Sulfur, Wet Earth", "odor": "unpleasant odor of wild radish, cabbage-like", "taste": "characteristic flavor", "functional_groups": "thioether", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3", "volume3d": "53.0", "fooddb_flavor_profile": "sulfur@sulfurous@cabbage@onion@gasoline@vegetable@sulfury@sweet corn@tomato@radish@wild@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003591", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@sulfurous@cabbage@onion@gasoline@vegetable@sulfury@sweet corn@tomato@radish@wild@green"}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB009020", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bland"}, {"pubchem_id": 8655, "iupac_name": "4-hydroxy-3,5-dimethoxybenzaldehyde", "common_name": "Syringaldehyde", "smile": "COC1=CC(=CC(=C1O)OC)C=O", "molecular_weight": 182.175, "hbd_count": 1, "hba_count": 4, "num_rotatablebonds": 3, "complexity": 157.0, "topological_polor_surfacearea": 55.8, "monoisotopic_mass": 182.058, "exact_mass": 182.058, "xlogp": "0.0", "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": "134-96-3", "fema_number": "4049", "fema_flavor_profile": "Floral", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3", "volume3d": "140.3", "fooddb_flavor_profile": "mild@sweet@woody@tonka@plastic", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000822", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mild@sweet@woody@tonka@plastic"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 5281167, "iupac_name": "(Z)-hex-3-en-1-ol", "common_name": "(Z)-Hex-3-en-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": "928-96-1@928-97-2", "fema_number": "2563", "fema_flavor_profile": "Grass, Green Fruit, Green Leaf, Herb, Unripe Banana", "odor": "powerful grassy-green odor@strong odor resembling that of isoamyl alcohol, approaching the odor of green leaves when highly dilute@characteristic odor of freshly cut grass@green, grassy, melon rind-like with a pungent freshness", "taste": "fresh, green, raw fruity with a pungent depth", "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": "90.5", "fooddb_flavor_profile": "leafy@grass@foliage@vegetable@herbal@fresh@cut grass@oily@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB011497", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@grass@foliage@vegetable@herbal@fresh@cut grass@oily@green"}, {"pubchem_id": 8834, "iupac_name": "3,7-dimethyloct-6-enyl propanoate", "common_name": "Citronellyl propionate", "smile": "CCC(=O)OCCC(C)CCC=C(C)C", "molecular_weight": 212.333, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 203.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 212.178, "exact_mass": 212.178, "xlogp": "4.2", "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": "94086-40-5@141-14-0@76444-23-0", "fema_number": "2316", "fema_flavor_profile": "Fruit", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3", "volume3d": "186.2", "fooddb_flavor_profile": "neroli@rose@waxy@bitter@floral@fruity@green", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "724", "fooddb_id": "FDB016233", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "neroli@waxy@rose@green@floral@bitter@fruity"}, {"pubchem_id": 6998, "iupac_name": "2-hydroxybenzaldehyde", "common_name": "Salicylaldehyde", "smile": "C1=CC=C(C(=C1)C=O)O", "molecular_weight": 122.123, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 101.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 122.037, "exact_mass": 122.037, "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": "90-02-8@28777-87-9", "fema_number": "3004", "fema_flavor_profile": "Almond, Phenol, Pungent, Spice", "odor": "bitter almond-like odor@pungent, irritating odor similar to benzenaldehyde, acetophenone, & nitrobenzene, but with phenolic notes@phenolic odor", "taste": "nut-like, coumarin flavor at low levels@burning taste@spicy, nut taste", "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H", "volume3d": "97.9", "fooddb_flavor_profile": "cooling@medical@wintergreen@spicy@cinnamon", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012456", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cooling@medical@wintergreen@spicy@cinnamon"}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 7894, "iupac_name": "3-methylbutan-1-amine", "common_name": "Isoamylamine", "smile": "CC(C)CCN", "molecular_weight": 87.166, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 25.1, "topological_polor_surfacearea": 26.0, "monoisotopic_mass": 87.105, "exact_mass": 87.105, "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": "107-85-7", "fema_number": "3219", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "amine@primary amine@primary aliphatic amine (alkylamine)", "inchi": "InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3", "volume3d": "79.6", "fooddb_flavor_profile": "unpleasant@ammonia", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008319", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "unpleasant@ammonia"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000678", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 8007, "iupac_name": "butan-1-amine", "common_name": "Butylamine", "smile": "CCCCN", "molecular_weight": 73.139, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 13.1, "topological_polor_surfacearea": 26.0, "monoisotopic_mass": 73.089, "exact_mass": 73.089, "xlogp": "1.0", "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": "109-73-9", "fema_number": "3130", "fema_flavor_profile": "", "odor": "amine odor@... fishy, ammonia-like odor.", "taste": "", "functional_groups": "amine@primary amine@primary aliphatic amine (alkylamine)", "inchi": "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3", "volume3d": "67.1", "fooddb_flavor_profile": "ammonia@fishy", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003380", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ammonia@fishy"}, {"pubchem_id": 31284, "iupac_name": "methyl tetradecanoate", "common_name": "Methyl tetradecanoate", "smile": "CCCCCCCCCCCCCC(=O)OC", "molecular_weight": 242.403, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 13, "complexity": 166.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 242.225, "exact_mass": 242.225, "xlogp": "6.8", "charge": 0, "heavy_atom_count": 17, "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": "124-10-7", "fema_number": "2722", "fema_flavor_profile": "Fat, Orris", "odor": "honey & orris-like (iris florentina) odor@fatty coconut, cognac odor", "taste": "honey & orris-like flavor at trace levels@coconut taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3", "volume3d": "216.4", "fooddb_flavor_profile": "fatty@orris@waxy@petal", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB002338", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@orris@waxy@petal"}, {"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": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 72276, "iupac_name": "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol", "common_name": "(-)-Epicatechin", "smile": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O", "molecular_weight": 290.271, "hbd_count": 5, "hba_count": 6, "num_rotatablebonds": 1, "complexity": 364.0, "topological_polor_surfacearea": 110.0, "monoisotopic_mass": 290.079, "exact_mass": 290.079, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 21, "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": "490-46-0@7295-85-4", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@phenol or hydroxyhetarene@1,2-diphenol@ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1", "volume3d": "211.8", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "813", "fooddb_id": "FDB002576", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"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": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "fooddb_flavor_profile": "fatty@odorless@mild", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB002941", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@odorless@mild"}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003481", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "minty"}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": 679, "iupac_name": "methylsulfinylmethane", "common_name": "dimethyl sulfoxide", "smile": "CS(=O)C", "molecular_weight": 78.129, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 29.0, "topological_polor_surfacearea": 36.3, "monoisotopic_mass": 78.014, "exact_mass": 78.014, "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": "67-68-5", "fema_number": "3875", "fema_flavor_profile": "Garlic", "odor": "slightly sulfurous odor@distinctive garlic or oyster-like odor", "taste": "slightly bitter taste with sweet after-taste", "functional_groups": "sulfoxide", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3", "volume3d": "60.8", "fooddb_flavor_profile": "cheesy@garlic@bitter@fatty@oily@mushroom", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "188", "fooddb_id": "FDB000764", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@mushroom@cheesy@garlic@bitter@oily"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008232", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@tropical"}, {"pubchem_id": 33166, "iupac_name": "2-methoxy-3-propan-2-ylpyrazine", "common_name": "2-Isopropyl-3-Methoxypyrazine", "smile": "CC(C)C1=NC=CN=C1OC", "molecular_weight": 152.197, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 117.0, "topological_polor_surfacearea": 35.0, "monoisotopic_mass": 152.095, "exact_mass": 152.095, "xlogp": "2.0", "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": "25773-40-4@93905-03-4", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3", "volume3d": "124.4", "fooddb_flavor_profile": "earthy@beany@pea@earth", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB020065", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "earthy@beany@pea@earth"}, {"pubchem_id": 335, "iupac_name": "2-methylphenol", "common_name": "o-cresol", "smile": "CC1=CC=CC=C1O", "molecular_weight": 108.14, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 70.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 108.058, "exact_mass": 108.058, "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": "84989-04-8@95-48-7", "fema_number": "3480", "fema_flavor_profile": "", "odor": "phenolic odor@sweet, tarry odor", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3", "volume3d": "92.0", "fooddb_flavor_profile": "phenol@musty@medicinal@phenolic", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008785", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "phenol@musty@medicinal@phenolic"}, {"pubchem_id": 62453, "iupac_name": "4-ethenylphenol", "common_name": "4-Vinylphenol", "smile": "C=CC1=CC=C(C=C1)O", "molecular_weight": 120.151, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 90.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 120.058, "exact_mass": 120.058, "xlogp": "2.4", "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": "2628-17-3", "fema_number": "3739", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@alkene@aromatic compound", "inchi": "InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2", "volume3d": "103.6", "fooddb_flavor_profile": "medical@chemical@almond shell@sweet@phenolic", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB010540", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "medical@chemical@almond shell@sweet@phenolic"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 5352876, "iupac_name": "(3E,5E)-octa-3,5-dien-2-one", "common_name": "3,5-Octadien-2-one", "smile": "CCC=CC=CC(=O)C", "molecular_weight": 124.183, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 132.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 124.089, "exact_mass": 124.089, "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": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "38284-27-4@30086-02-3", "fema_number": "4008", "fema_flavor_profile": "Green", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+", "volume3d": "113.4", "fooddb_flavor_profile": "fat@fatty@fruit@fruity@grassy@mushroom@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB009955", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fat@fatty@fruit@fruity@grassy@mushroom@green"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 65064, "iupac_name": "[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate", "common_name": "(-)-Epigallocatechin gallate", "smile": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O", "molecular_weight": 458.375, "hbd_count": 8, "hba_count": 11, "num_rotatablebonds": 4, "complexity": 667.0, "topological_polor_surfacearea": 197.0, "monoisotopic_mass": 458.085, "exact_mass": 458.085, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 33, "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": "989-51-5", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@1,2-diphenol@ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid ester@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1", "volume3d": "324.0", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "808", "fooddb_id": "FDB017702", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 7731, "iupac_name": "1-methoxy-4-methylbenzene", "common_name": "4-Methylanisole", "smile": "CC1=CC=C(C=C1)OC", "molecular_weight": 122.167, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 72.6, "topological_polor_surfacearea": 9.2, "monoisotopic_mass": 122.073, "exact_mass": 122.073, "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": "104-93-8@3494-45-9", "fema_number": "2681", "fema_flavor_profile": "Floral", "odor": "strong floral odor@pungent odor suggestive of ylang-ylang@sharp, fruity sweet odor", "taste": "nutty taste", "functional_groups": "ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3", "volume3d": "105.0", "fooddb_flavor_profile": "powdery@cresol@naphthyl@camphoraceous@nutty@ylang@cedar", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008791", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "powdery@cresol@naphthyl@camphoraceous@nutty@ylang@cedar"}, {"pubchem_id": 107905, "iupac_name": "[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate", "common_name": "(-)-Epicatechin gallate", "smile": "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O", "molecular_weight": 442.376, "hbd_count": 7, "hba_count": 10, "num_rotatablebonds": 4, "complexity": 649.0, "topological_polor_surfacearea": 177.0, "monoisotopic_mass": 442.09, "exact_mass": 442.09, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 32, "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": "1257-08-5", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@1,2-diphenol@ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid ester@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1", "volume3d": "316.7", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "815", "fooddb_id": "FDB017114", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 7772, "iupac_name": "3-methylbutyl propanoate", "common_name": "Isoamyl propionate", "smile": "CCC(=O)OCCC(C)C", "molecular_weight": 144.214, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 97.4, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "2.5", "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": "105-68-0", "fema_number": "2082", "fema_flavor_profile": "Apple, Apricot, Pineapple", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3", "volume3d": "124.5", "fooddb_flavor_profile": "pineapple@tomato@banana@ripe@bitter@fruit@sweet@fruity@tropical", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "717", "fooddb_id": "FDB012450", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tomato@ripe@sweet@fruity@tropical@fruit@pineapple@bitter@banana"}, {"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": "", "fema_flavor_profile": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 5363741, "iupac_name": "(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one", "common_name": "gamma-Ionone", "smile": "CC(=O)C=CC1C(=C)CCCC1(C)C", "molecular_weight": 192.302, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 271.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 192.151, "exact_mass": 192.151, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 14, "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": "79-76-5", "fema_number": "3175", "fema_flavor_profile": "Floral", "odor": "", "taste": "", "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/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+", "volume3d": "167.2", "fooddb_flavor_profile": "floral@woody", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB013578", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@woody"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB001931", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@odorless"}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "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": "", "odor": "slight, characteristic", "taste": "", "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": "", "fooddb_flavor_profile": "sour@bitter@mild", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "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": 1711944, "iupac_name": "(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one", "common_name": "UNII-3KCT4WMT7E", "smile": "CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C", "molecular_weight": 262.437, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 9, "complexity": 352.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 262.23, "exact_mass": 262.23, "xlogp": "5.6", "charge": 0, "heavy_atom_count": 19, "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": "762-29-8@3953-35-3", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+", "volume3d": "239.2", "fooddb_flavor_profile": "ether@flower", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012989", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ether@flower"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 14529, "iupac_name": "2-(4-methylphenyl)propan-2-ol", "common_name": "2-(4-methylphenyl)propan-2-ol", "smile": "CC1=CC=C(C=C1)C(C)(C)O", "molecular_weight": 150.221, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 121.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 150.104, "exact_mass": 150.104, "xlogp": "2.0", "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": "1197-01-9", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@aromatic compound", "inchi": "InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3", "volume3d": "130.0", "fooddb_flavor_profile": "citrus@coumarin@must@floral@sweet@fruity@cherry@camphor", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000826", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@coumarin@must@floral@sweet@fruity@cherry@camphor"}, {"pubchem_id": 1549778, "iupac_name": "(5E)-6,10-dimethylundeca-5,9-dien-2-one", "common_name": "Geranylacetone", "smile": "CC(=CCCC(=CCCC(=O)C)C)C", "molecular_weight": 194.318, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 230.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 194.167, "exact_mass": 194.167, "xlogp": "3.7", "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": "3796-70-1@689-67-8", "fema_number": "3542", "fema_flavor_profile": "Fruit", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+", "volume3d": "176.6", "fooddb_flavor_profile": "magnolia@rose@fresh@floral@aldehydic@fruity@leaf@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB021664", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "magnolia@rose@fresh@floral@aldehydic@fruity@leaf@green"}, {"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": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "fema_flavor_profile": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 106441, "iupac_name": "2-methoxy-6-propan-2-ylpyrazine", "common_name": "2-isopropyl-6-methoxypyrazine", "smile": "CC(C)C1=CN=CC(=N1)OC", "molecular_weight": 152.197, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 117.0, "topological_polor_surfacearea": 35.0, "monoisotopic_mass": 152.095, "exact_mass": 152.095, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "68039-46-3", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H12N2O/c1-6(2)7-4-9-5-8(10-7)11-3/h4-6H,1-3H3", "volume3d": "124.5", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"pubchem_id": 5275520, "iupac_name": "(2E)-3,7-dimethylocta-2,6-dienoic acid", "common_name": "Geranic Acid", "smile": "CC(=CCCC(=CC(=O)O)C)C", "molecular_weight": 168.236, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 208.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 168.115, "exact_mass": 168.115, "xlogp": "3.1", "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": "4698-08-2@459-80-3", "fema_number": "4121", "fema_flavor_profile": "Green", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene", "inchi": "InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+", "volume3d": "146.0", "fooddb_flavor_profile": "lemon@moldy@feet@acidic@dry@woody@weedy@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB014944", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@moldy@feet@acidic@dry@woody@weedy@green"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 5355856, "iupac_name": "[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate", "common_name": "Geranyl butyrate", "smile": "CCCC(=O)OCC=C(C)CCC=C(C)C", "molecular_weight": 224.344, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 258.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 224.178, "exact_mass": 224.178, "xlogp": "4.3", "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": "106-29-6", "fema_number": "2512", "fema_flavor_profile": "Apple , Fruit, Rose", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+", "volume3d": "197.8", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"pubchem_id": 4133, "iupac_name": "methyl 2-hydroxybenzoate", "common_name": "methyl salicylate", "smile": "COC(=O)C1=CC=CC=C1O", "molecular_weight": 152.149, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 144.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 152.047, "exact_mass": 152.047, "xlogp": "2.3", "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": "119-36-8@68917-75-9@90045-28-6", "fema_number": "2745@3112@3113", "fema_flavor_profile": "Almond, Caramel, Peppermint, Sharp", "odor": "liquid having the characteristic odor of wintergreen", "taste": "liquid having the characteristic taste of wintergreen", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3", "volume3d": "119.0", "fooddb_flavor_profile": "mint@wintergreen@peppermint", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012459", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@wintergreen@peppermint"}, {"pubchem_id": 8141, "iupac_name": "nonane", "common_name": "Nonane", "smile": "CCCCCCCCC", "molecular_weight": 128.259, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 6, "complexity": 33.3, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 128.157, "exact_mass": 128.157, "xlogp": "4.5", "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": "111-84-2@66039-00-7@64742-82-1@61193-19-9", "fema_number": "", "fema_flavor_profile": "", "odor": "gasoline-like odor", "taste": "", "functional_groups": "", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3", "volume3d": "124.2", "fooddb_flavor_profile": "alkane@gasoline", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000757", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alkane@gasoline"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 8365, "iupac_name": "ethyl 2-hydroxybenzoate", "common_name": "Ethyl salicylate", "smile": "CCOC(=O)C1=CC=CC=C1O", "molecular_weight": 166.176, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 3, "complexity": 156.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 166.063, "exact_mass": 166.063, "xlogp": "3.0", "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": "118-61-6@1321-50-2", "fema_number": "2458", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3", "volume3d": "131.9", "fooddb_flavor_profile": "mint@floral@wintergreen@sweet@balsam@minty@spicy", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB001028", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@floral@wintergreen@sweet@balsam@minty@spicy"}, {"pubchem_id": 6028462, "iupac_name": "(Z)-2-methylbut-2-enal", "common_name": "Angelaldehyde", "smile": "CC=C(C)C=O", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 72.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 84.058, "exact_mass": 84.058, "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": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "497-03-0", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-", "volume3d": "75.9", "fooddb_flavor_profile": "strong@fruit@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008105", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "strong@fruit@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": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "slight, characteristic", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 5916154, "iupac_name": "(E)-4-methylpent-2-enal", "common_name": "4-Methyl-2-Pentenal", "smile": "CC(C)C=CC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 72.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "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": "24502-08-7@5362-56-1", "fema_number": "3510", "fema_flavor_profile": "Fruit", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-6(2)4-3-5-7/h3-6H,1-2H3/b4-3+", "volume3d": "89.3", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 5317309, "iupac_name": "(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol", "common_name": "Falcarindiol", "smile": "CCCCCCCC=CC(C#CC#CC(C=C)O)O", "molecular_weight": 260.377, "hbd_count": 2, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 394.0, "topological_polor_surfacearea": 40.5, "monoisotopic_mass": 260.178, "exact_mass": 260.178, "xlogp": "4.4", "charge": 0, "heavy_atom_count": 19, "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": "55297-87-5", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@alkene@alkyne", "inchi": "InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-", "volume3d": "230.3", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012149", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 78925, "iupac_name": "2-methylsulfanylethanol", "common_name": "2-(Methylthio)ethanol", "smile": "CSCCO", "molecular_weight": 92.156, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 16.4, "topological_polor_surfacearea": 45.5, "monoisotopic_mass": 92.03, "exact_mass": 92.03, "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": "5271-38-5", "fema_number": "4004", "fema_flavor_profile": "Savory", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@primary alcohol@thioether", "inchi": "InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3", "volume3d": "73.6", "fooddb_flavor_profile": "sulfurous@meaty", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB009868", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfurous@meaty"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB017705", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 92794, "iupac_name": "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one", "common_name": "Prunin", "smile": "C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O", "molecular_weight": 434.397, "hbd_count": 6, "hba_count": 10, "num_rotatablebonds": 4, "complexity": 623.0, "topological_polor_surfacearea": 166.0, "monoisotopic_mass": 434.121, "exact_mass": 434.121, "xlogp": "0.6", "charge": 0, "heavy_atom_count": 31, "atom_stereo_count": 6, "defined_atom_stereocenter_count": 6, "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": "529-55-5", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@acetal@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1", "volume3d": "311.2", "fooddb_flavor_profile": "bitter", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "665", "fooddb_id": "FDB016683", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 444212, "iupac_name": "(E)-prop-1-ene-1,2,3-tricarboxylic acid", "common_name": "trans-Aconitic acid", "smile": "C(C(=CC(=O)O)C(=O)O)C(=O)O", "molecular_weight": 174.108, "hbd_count": 3, "hba_count": 6, "num_rotatablebonds": 4, "complexity": 251.0, "topological_polor_surfacearea": 112.0, "monoisotopic_mass": 174.016, "exact_mass": 174.016, "xlogp": "-1.0", "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": "499-12-7@4023-65-8", "fema_number": "2010", "fema_flavor_profile": "Nuts", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene", "inchi": "InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+", "volume3d": "123.4", "fooddb_flavor_profile": "nut@toasted@vegetable@musty@dry", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008305", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nut@toasted@vegetable@musty@dry"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 12529, "iupac_name": "pentyl formate", "common_name": "Pentyl formate", "smile": "CCCCCOC=O", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 52.5, "topological_polor_surfacearea": 26.3, "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": "638-49-3", "fema_number": "2068", "fema_flavor_profile": "Fruit", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3", "volume3d": "99.7", "fooddb_flavor_profile": "ethereal@powerful@earthy@unripe banana@fruity@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB020050", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@powerful@earthy@unripe banana@fruity@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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 8835, "iupac_name": "3,7-dimethyloct-6-enyl butanoate", "common_name": "Citronellyl butyrate", "smile": "CCCC(=O)OCCC(C)CCC=C(C)C", "molecular_weight": 226.36, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 215.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 226.193, "exact_mass": 226.193, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "76444-24-1@141-16-2", "fema_number": "2312", "fema_flavor_profile": "Fruit, Rose", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3", "volume3d": "199.2", "fooddb_flavor_profile": "rose@waxy@floral@fruit@sweet@fruity@tropical@geranium@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB016234", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rose@waxy@floral@fruit@sweet@fruity@tropical@geranium@green"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "acetone odor", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB004343", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@acetone@ether"}, {"pubchem_id": 7302, "iupac_name": "oxolan-2-one", "common_name": "gamma-Butyrolactone", "smile": "C1CC(=O)OC1", "molecular_weight": 86.09, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 67.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 86.037, "exact_mass": 86.037, "xlogp": "-0.6", "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": "96-48-0@187997-16-6", "fema_number": "3291", "fema_flavor_profile": "Caramel, Cheese, Roasted Nut", "odor": "pleasant odor@faint odor", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2", "volume3d": "68.7", "fooddb_flavor_profile": "caramel@oily@fatty@sweet@creamy", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003392", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@oily@fatty@sweet@creamy"}, {"pubchem_id": 61346, "iupac_name": "oct-1-en-3-one", "common_name": "1-Octen-3-One", "smile": "CCCCCC(=O)C=C", "molecular_weight": 126.199, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 94.7, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 126.104, "exact_mass": 126.104, "xlogp": "2.4", "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": "4312-99-6", "fema_number": "3515", "fema_flavor_profile": "Earth, Mushroom", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3", "volume3d": "115.1", "fooddb_flavor_profile": "herbal@earthy@metal@musty@mushroom@dirty", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003365", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "herbal@earthy@metal@musty@mushroom@dirty"}, {"pubchem_id": 11622, "iupac_name": "tridecan-2-one", "common_name": "2-Tridecanone", "smile": "CCCCCCCCCCCC(=O)C", "molecular_weight": 198.35, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 10, "complexity": 129.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 198.198, "exact_mass": 198.198, "xlogp": "5.2", "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": "593-08-8", "fema_number": "3388", "fema_flavor_profile": "Savory", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3", "volume3d": "182.5", "fooddb_flavor_profile": "coconut@herbal@milky@waxy@fatty@earthy@dairy@nutty", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012424", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@herbal@milky@waxy@fatty@earthy@dairy@nutty"}, {"pubchem_id": 1031, "iupac_name": "propan-1-ol", "common_name": "1-propanol", "smile": "CCCO", "molecular_weight": 60.096, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 7.2, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 60.058, "exact_mass": 60.058, "xlogp": "0.3", "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": "71-23-8@62309-51-7@142583-61-7", "fema_number": "2928", "fema_flavor_profile": "Alcohol, Candy, Pungent", "odor": "similar to ethanol@odor perception threshold: <@0.07-100 mg/cu-m@odor recognition threshold: 0.32-150 mg/cu m", "taste": "characteristic ripe, fruity flavor@taste detection: 7.50x10+3 ppm, purity of sample not specified@burning taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", "volume3d": "54.4", "fooddb_flavor_profile": "alcoholic@fermented@alcohol@musty@fusel@pungent@peanut", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008280", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alcoholic@fermented@alcohol@musty@fusel@pungent@peanut"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 5283345, "iupac_name": "(E)-dec-2-enal", "common_name": "trans-2-Decenal", "smile": "CCCCCCCC=CC=O", "molecular_weight": 154.253, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 105.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "3.7", "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": "3913-81-3@25447-70-5@3913-71-1", "fema_number": "2366", "fema_flavor_profile": "Fat, Fish, Orange", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+", "volume3d": "141.8", "fooddb_flavor_profile": "orange@coriander@rose@tallow@waxy@oily@fatty@earthy@floral@aldehydic@mushroom@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB029712", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@coriander@rose@tallow@waxy@oily@fatty@earthy@floral@aldehydic@mushroom@green"}, {"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": "", "taste": "", "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": "", "fooddb_flavor_profile": "oriental@balsam", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB015833", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oriental@balsam"}, {"pubchem_id": 5283324, "iupac_name": "(E)-oct-2-enal", "common_name": "trans-2-Octenal", "smile": "CCCCCC=CC=O", "molecular_weight": 126.199, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 84.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 126.104, "exact_mass": 126.104, "xlogp": "2.6", "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": "2548-87-0@25447-69-2@2363-89-5", "fema_number": "3215", "fema_flavor_profile": "Dandelion, Fat, Fruit, Grass, Green, Spice", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+", "volume3d": "115.5", "fooddb_flavor_profile": "nut@fat@herbal@fresh@green@fatty@banana@waxy@leaf@cucumber", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB002956", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nut@fat@herbal@fresh@green@fatty@banana@waxy@leaf@cucumber"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003292", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 20534, "iupac_name": "2-butylfuran", "common_name": "2-Butylfuran", "smile": "CCCCC1=CC=CO1", "molecular_weight": 124.183, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 71.0, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 124.089, "exact_mass": 124.089, "xlogp": "3.1", "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": "4466-24-4", "fema_number": "4081", "fema_flavor_profile": "Wet Hay", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3", "volume3d": "109.2", "fooddb_flavor_profile": "mild@wine@sweet@fruity@spicy", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB019990", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mild@wine@sweet@fruity@spicy"}, {"pubchem_id": 5364752, "iupac_name": "(E)-pent-2-enal", "common_name": "trans-2-Pentenal", "smile": "CCC=CC=O", "molecular_weight": 84.118, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 55.0, "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": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1576-87-0@764-39-6@31424-04-1", "fema_number": "3218", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+", "volume3d": "76.6", "fooddb_flavor_profile": "apple@orange@tomato@strawberry@fruit@pungent@fruity@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008234", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@orange@tomato@strawberry@fruit@pungent@fruity@green"}, {"pubchem_id": 1713001, "iupac_name": "(5Z)-6,10-dimethylundeca-5,9-dien-2-one", "common_name": "Nerylacetone", "smile": "CC(=CCCC(=CCCC(=O)C)C)C", "molecular_weight": 194.318, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 230.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 194.167, "exact_mass": 194.167, "xlogp": "3.7", "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": "3796-70-1", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-", "volume3d": "177.4", "fooddb_flavor_profile": "magnolia@citrus@wine_like@rose@vegetable@fresh@waxy@fatty@floral@earthy@woody@fruity@tropical@herbaceous@nutty@meaty@spicy@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008529", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "magnolia@citrus@wine_like@rose@vegetable@fresh@waxy@fatty@floral@earthy@woody@fruity@tropical@herbaceous@nutty@meaty@spicy@green"}, {"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": "", "fema_flavor_profile": "", "odor": "extremely sharp@extremely acrid, pungent, burnt sweet@hot fat@disagreeable choking odor", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008307", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cherry@almond"}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 637564, "iupac_name": "(2E,4E)-hexa-2,4-dienal", "common_name": "2,4-Hexadienal", "smile": "CC=CC=CC=O", "molecular_weight": 96.129, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 90.4, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 96.058, "exact_mass": 96.058, "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": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "142-83-6@53398-76-8@73506-81-7@80466-34-8", "fema_number": "3429", "fema_flavor_profile": "Green", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+", "volume3d": "87.7", "fooddb_flavor_profile": "citrus@floral@sweet@spicy@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB013895", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@floral@sweet@spicy@green"}, {"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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 7711, "iupac_name": "2-phenylethyl formate", "common_name": "2-Phenylethyl formate", "smile": "C1=CC=C(C=C1)CCOC=O", "molecular_weight": 150.177, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 106.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 150.068, "exact_mass": 150.068, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "104-62-1", "fema_number": "2864", "fema_flavor_profile": "Green", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2", "volume3d": "124.0", "fooddb_flavor_profile": "watercress@rose@herbal@bitter@hyacinth@green", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "760", "fooddb_id": "FDB020161", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hyacinth@rose@green@herbal@watercress@bitter"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 10797, "iupac_name": "2-methylfuran", "common_name": "2-Methylfuran", "smile": "CC1=CC=CO1", "molecular_weight": 82.102, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 43.2, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 82.042, "exact_mass": 82.042, "xlogp": "1.8", "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": "534-22-5@27137-41-3", "fema_number": "4179", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3", "volume3d": "70.7", "fooddb_flavor_profile": "ethereal@acetone@chocolate", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012718", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@acetone@chocolate"}, {"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": "", "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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "fooddb_flavor_profile": "odorless", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000881", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "odorless"}, {"pubchem_id": 880, "iupac_name": "2-oxopropanal", "common_name": "methylglyoxal", "smile": "CC(=O)C=O", "molecular_weight": 72.063, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 55.9, "topological_polor_surfacearea": 34.1, "monoisotopic_mass": 72.021, "exact_mass": 72.021, "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": "78-98-8", "fema_number": "2969", "fema_flavor_profile": "Savory", "odor": "pungent", "taste": "", "functional_groups": "carbonyl compound@aldehyde@ketone", "inchi": "InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3", "volume3d": "58.8", "fooddb_flavor_profile": "brown@ethereal@acidic@sweet@rum", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008295", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "brown@ethereal@acidic@sweet@rum"}, {"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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 22556, "iupac_name": "dodecan-2-one", "common_name": "2-Dodecanone", "smile": "CCCCCCCCCCC(=O)C", "molecular_weight": 184.323, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 9, "complexity": 118.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 184.183, "exact_mass": 184.183, "xlogp": "4.6", "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": "6175-49-1", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3", "volume3d": "169.4", "fooddb_flavor_profile": "floral@citrus@orange@fruity", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003012", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@citrus@orange@fruity"}, {"pubchem_id": 332, "iupac_name": "4-ethenyl-2-methoxyphenol", "common_name": "2-Methoxy-4-vinylphenol", "smile": "COC1=C(C=CC(=C1)C=C)O", "molecular_weight": 150.177, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 134.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 150.068, "exact_mass": 150.068, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "7786-61-0@31853-85-7", "fema_number": "2675", "fema_flavor_profile": "Clove, Curry, Spice", "odor": "", "taste": "", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@alkene@aromatic compound", "inchi": "InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3", "volume3d": "123.9", "fooddb_flavor_profile": "curry@smoky@clove@peanut@spicy", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB000857", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "curry@smoky@clove@peanut@spicy"}, {"pubchem_id": 14514, "iupac_name": "1-(5-methylfuran-2-yl)ethanone", "common_name": "2-Acetyl-5-Methylfuran", "smile": "CC1=CC=C(O1)C(=O)C", "molecular_weight": 124.139, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 120.0, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 124.052, "exact_mass": 124.052, "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": "1193-79-9", "fema_number": "3609", "fema_flavor_profile": "Nut, Vegetable", "odor": "", "taste": "", "functional_groups": "carbonyl compound@ketone@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3", "volume3d": "102.3", "fooddb_flavor_profile": "coconut@coumarin@milky@musty@hay@strong@nutty", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB013878", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@coumarin@milky@musty@hay@strong@nutty"}, {"pubchem_id": 5283335, "iupac_name": "(E)-non-2-enal", "common_name": "trans-2-Nonenal", "smile": "CCCCCCC=CC=O", "molecular_weight": 140.226, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 94.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 140.12, "exact_mass": 140.12, "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": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "18829-56-6@2463-53-8", "fema_number": "3213", "fema_flavor_profile": "Paper", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+", "volume3d": "128.6", "fooddb_flavor_profile": "waxy@green@fatty@paper@melon@cucumber", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB003311", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@green@fatty@paper@melon@cucumber"}, {"pubchem_id": 5282108, "iupac_name": "(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one", "common_name": "Alpha-Ionone", "smile": "CC1=CCCC(C1C=CC(=O)C)(C)C", "molecular_weight": 192.302, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 282.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 192.151, "exact_mass": 192.151, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 14, "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": "127-41-3@6901-97-9@30685-95-1@14398-36-8@31798-12-6", "fema_number": "2594", "fema_flavor_profile": "Violet, Wood", "odor": "it has a warm, woody, floral odor with balsamic and sweet tones and is strongly reminiscent of violet flowers.@sweet-floral odor, reminiscent of violets", "taste": "woody, floral, berry, fruity with powdery nuances", "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/h6-8,12H,5,9H2,1-4H3/b8-7+", "volume3d": "167.0", "fooddb_flavor_profile": "floral@sweet@woody@tropical@fruity@wood@orris@raspberry@violet", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB014484", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@sweet@woody@tropical@fruity@wood@orris@raspberry@violet"}, {"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": "", "fema_flavor_profile": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 12777, "iupac_name": "6-propyloxan-2-one", "common_name": "delta-Octanolactone", "smile": "CCCC1CCCC(=O)O1", "molecular_weight": 142.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 120.0, "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": 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": "698-76-0", "fema_number": "3214", "fema_flavor_profile": "Coconut, Peach", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3", "volume3d": "118.0", "fooddb_flavor_profile": "peach@coconut@fatty@sweet@tropical@dairy@tonka", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB016871", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@fatty@sweet@tropical@dairy@tonka"}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 11508, "iupac_name": "3-methylpentan-1-ol", "common_name": "3-Methyl-1-Pentanol", "smile": "CCC(C)CCO", "molecular_weight": 102.177, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 35.2, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 102.104, "exact_mass": 102.104, "xlogp": "1.8", "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": "589-35-5@20281-83-8", "fema_number": "3762", "fema_flavor_profile": "Fruit", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3", "volume3d": "92.5", "fooddb_flavor_profile": "wine@fusel@cocoa@fruity@cognac@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008173", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wine@fusel@cocoa@fruity@cognac@green"}, {"pubchem_id": 7095, "iupac_name": "1,1'-biphenyl", "common_name": "Biphenyl", "smile": "C1=CC=C(C=C1)C2=CC=CC=C2", "molecular_weight": 154.212, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 100.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 154.078, "exact_mass": 154.078, "xlogp": "4.0", "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": "92-52-4@68409-73-4", "fema_number": "3129", "fema_flavor_profile": "Floral", "odor": "pleasant, peculiar odor@... pleasant, characteristic odor.@pleasant, butter-like", "taste": "", "functional_groups": "aromatic compound", "inchi": "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H", "volume3d": "125.9", "fooddb_flavor_profile": "geranium@rose@pungent@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012838", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "geranium@rose@pungent@green"}, {"pubchem_id": 5283316, "iupac_name": "(E)-hept-2-enal", "common_name": "(E)-Hept-2-enal", "smile": "CCCCC=CC=O", "molecular_weight": 112.172, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 74.5, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 112.089, "exact_mass": 112.089, "xlogp": "2.1", "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": "57266-86-1@29381-66-6@18829-55-5@2463-63-0", "fema_number": "3165", "fema_flavor_profile": "Almond, Fat, Fruit", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+", "volume3d": "102.7", "fooddb_flavor_profile": "soap@vegetable@fat@fresh@fatty@pungent@almond@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008060", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "soap@vegetable@fat@fresh@fatty@pungent@almond@green"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 10887828, "iupac_name": "2-methylsulfanylacetaldehyde", "common_name": "2-Methylthioacetaldehyde", "smile": "CSCC=O", "molecular_weight": 90.14, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 28.1, "topological_polor_surfacearea": 42.4, "monoisotopic_mass": 90.014, "exact_mass": 90.014, "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": "23328-62-3", "fema_number": "3206", "fema_flavor_profile": "Savory", "odor": "", "taste": "", "functional_groups": "carbonyl compound@aldehyde@thioether", "inchi": "InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3", "volume3d": "72.1", "fooddb_flavor_profile": "mustard@sulfurous@garlic@onion@vegetable@potato@nutty", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008381", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mustard@sulfurous@garlic@onion@vegetable@potato@nutty"}, {"pubchem_id": 5352162, "iupac_name": "[(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate", "common_name": "Neryl butyrate", "smile": "CCCC(=O)OCC=C(C)CCC=C(C)C", "molecular_weight": 224.344, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 258.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 224.178, "exact_mass": 224.178, "xlogp": "4.3", "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": "999-40-6", "fema_number": "2774", "fema_flavor_profile": "Floral", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-", "volume3d": "198.6", "fooddb_flavor_profile": "apple@orange@rose@waxy@oily@fatty@fruit@sweet@fruity@tropical@leaf@raspberry@green", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB017553", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@orange@rose@waxy@oily@fatty@fruit@sweet@fruity@tropical@leaf@raspberry@green"}, {"pubchem_id": 7249, "iupac_name": "3,4-dimethylphenol", "common_name": "3,4-Dimethylphenol", "smile": "CC1=C(C=C(C=C1)O)C", "molecular_weight": 122.167, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 90.6, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 122.073, "exact_mass": 122.073, "xlogp": "2.2", "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": "95-65-8", "fema_number": "3596", "fema_flavor_profile": "Phenol", "odor": "", "taste": "0.05 mg/l (taste threshold concn)", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3", "volume3d": "104.6", "fooddb_flavor_profile": "flat@dry", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008879", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "flat@dry"}, {"pubchem_id": 325, "iupac_name": "(4-propan-2-ylphenyl)methanol", "common_name": "4-isopropylbenzyl alcohol", "smile": "CC(C)C1=CC=C(C=C1)CO", "molecular_weight": 150.221, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 101.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 150.104, "exact_mass": 150.104, "xlogp": "2.3", "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": "536-60-7", "fema_number": "2933", "fema_flavor_profile": "Herb, Wood", "odor": "", "taste": "", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3", "volume3d": "130.2", "fooddb_flavor_profile": "spicy@herb@herbal@leather@caraway@strong@wood@cumin", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008492", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spicy@herb@herbal@leather@caraway@strong@wood@cumin"}, {"pubchem_id": 16592, "iupac_name": "1-(methyldisulfanyl)propane", "common_name": "Methyl propyl disulfide", "smile": "CCCSSC", "molecular_weight": 122.244, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 21.5, "topological_polor_surfacearea": 50.6, "monoisotopic_mass": 122.022, "exact_mass": 122.022, "xlogp": "1.8", "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": "2179-60-4", "fema_number": "3201", "fema_flavor_profile": "Onion, Penetrating, Sulfur", "odor": "", "taste": "", "functional_groups": "disulfide@sulfenic acid derivative", "inchi": "InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3", "volume3d": "96.8", "fooddb_flavor_profile": "mustard@onion@tomato@radish@sulfury", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008557", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mustard@onion@tomato@radish@sulfury"}, {"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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 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": "", "fema_flavor_profile": "", "odor": "", "taste": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB002594", "flavornet_id": 1, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsam@balsamic"}, {"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": "", "taste": "", "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": "", "bitter": 1, "supersweetdb_id": "", "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": 8182, "iupac_name": "dodecane", "common_name": "Dodecane", "smile": "CCCCCCCCCCCC", "molecular_weight": 170.34, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 9, "complexity": 56.4, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 170.203, "exact_mass": 170.203, "xlogp": "6.1", "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": "93685-81-5@112-40-3@93924-07-3", "fema_number": "", "fema_flavor_profile": "", "odor": "", "taste": "", "functional_groups": "", "inchi": "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3", "volume3d": "163.4", "fooddb_flavor_profile": "alkane", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB004726", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alkane"}, {"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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 1032, "iupac_name": "propanoic acid", "common_name": "propionic acid", "smile": "CCC(=O)O", "molecular_weight": 74.079, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 40.2, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 74.037, "exact_mass": 74.037, "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": "79-09-4@68937-68-8@68990-37-4", "fema_number": "2924", "fema_flavor_profile": "Fat, Fruit, Pungent, Silage, Soy", "odor": "slightly pungent disagreeable, rancid odor", "taste": "sour & mildly cheese-like", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)", "volume3d": "60.3", "fooddb_flavor_profile": "cheesy@soy@acidic@vinegar@rancid@pungent", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB008285", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cheesy@soy@acidic@vinegar@rancid@pungent"}, {"pubchem_id": 643820, "iupac_name": "(2Z)-3,7-dimethylocta-2,6-dien-1-ol", "common_name": "nerol", "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": "106-25-2", "fema_number": "2770", "fema_flavor_profile": "Floral, Fruit", "odor": "sweet rose@the odor of pure nerol is sweet, rosy refreshing and \\\"wet\\\" seashore", "taste": "bitter flavor@fresh, citrus, floral, green, sweet, lemon/lime and waxy with a spicy depth", "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": "140.1", "fooddb_flavor_profile": "citrus@magnolia@neroli@bitter@sweet@natural", "super_sweet": "", "bitter": 1, "supersweetdb_id": "", "bitterdb_id": "791", "fooddb_id": "FDB014945", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "neroli@natural@citrus@sweet@magnolia@bitter"}, {"pubchem_id": 5284421, "iupac_name": "methyl (9Z,12Z)-octadeca-9,12-dienoate", "common_name": "Methyl Linoleate", "smile": "CCCCCC=CCC=CCCCCCCCC(=O)OC", "molecular_weight": 294.479, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 15, "complexity": 279.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 294.256, "exact_mass": 294.256, "xlogp": "6.9", "charge": 0, "heavy_atom_count": 21, "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": "68605-14-1@112-63-0@2462-85-3", "fema_number": "3411", "fema_flavor_profile": "Dairy", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-", "volume3d": "262.9", "fooddb_flavor_profile": "", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": ""}, {"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": "", "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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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": 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": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "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"}, {"pubchem_id": 7921, "iupac_name": "5-methyloxolan-2-one", "common_name": "gamma-Valerolactone", "smile": "CC1CCC(=O)O1", "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": "0.6", "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": "108-29-2@57129-69-8", "fema_number": "3103", "fema_flavor_profile": "Herb", "odor": "", "taste": "", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3", "volume3d": "80.9", "fooddb_flavor_profile": "tobacco@warm@herbal@cocoa@sweet@woody", "super_sweet": "", "bitter": 0, "supersweetdb_id": "", "bitterdb_id": "", "fooddb_id": "FDB012018", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@warm@herbal@cocoa@sweet@woody"}]}