{"entity_id": 24, "category": "beverage-alcoholic", "category_readable": "Beverage Alcoholic", "entity_alias": "rum", "entity_alias_basket": "rum, rum-blackberry, rum-weinbrand", "entity_alias_readable": "Rum", "entity_alias_synonyms": "Rum", "entity_alias_url": "https://en.wikipedia.org/wiki/Rum", "natural_source_name": "Saccharum", "natural_source_url": "https://en.wikipedia.org/wiki/Saccharum", "molecules": [{"pubchem_id": 7795, "iupac_name": "3-methylbutyl butanoate", "common_name": "Isoamyl butyrate", "smile": "CCCC(=O)OCCC(C)C", "molecular_weight": 158.241, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 108.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-27-4", "fema_number": "2060", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3", "volume3d": "137.5", "fooddb_flavor_profile": "hop_oil@apricot@whiskey@banana@tropica@papaya@melon@fruity@pear@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019935", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hop_oil@apricot@whiskey@banana@tropica@papaya@melon@fruity@pear@green"}, {"pubchem_id": 22873, "iupac_name": "hexyl hexanoate", "common_name": "Hexyl Hexanoate", "smile": "CCCCCCOC(=O)CCCCC", "molecular_weight": 200.322, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 200.178, "exact_mass": 200.178, "xlogp": "4.4", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6378-65-0", "fema_number": "2572", "fema_flavor_profile": "Apple Peel, Peach, Plum", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3", "volume3d": "177.4", "fooddb_flavor_profile": "peach@vegetable@herbal@apple peel@fresh@cut grass@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011707", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@vegetable@herbal@apple peel@fresh@cut grass@fruity"}, {"pubchem_id": 20083, "iupac_name": "octan-2-ol", "common_name": "Octan-2-ol", "smile": "CCCCCCC(C)O", "molecular_weight": 130.231, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 52.5, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 130.136, "exact_mass": 130.136, "xlogp": "2.9", "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": "123-96-6@4128-31-8@25339-16-6", "fema_number": "2801", "fema_flavor_profile": "Fat, Mushroom", "odor": "characteristically disagreeable, but aromatic", "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3", "volume3d": "118.9", "fooddb_flavor_profile": "fat@herbal@fresh@earthy@woody@mushroom@spicy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003342", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fat@herbal@fresh@earthy@woody@mushroom@spicy@green"}, {"pubchem_id": 16617, "iupac_name": "3-methylbutyl hexanoate", "common_name": "Isopentyl hexanoate", "smile": "CCCCCC(=O)OCCC(C)C", "molecular_weight": 186.295, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 130.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 186.162, "exact_mass": 186.162, "xlogp": "3.7", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2198-61-0", "fema_number": "2075", "fema_flavor_profile": "Anise, Fruit, Spice", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3", "volume3d": "163.5", "fooddb_flavor_profile": "apple@pineapple@banana@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011706", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@banana@fruity@green"}, {"pubchem_id": 12209, "iupac_name": "2-methylbutyl acetate", "common_name": "2-Methylbutyl Acetate", "smile": "CCC(C)COC(=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": "2.1", "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": "624-41-9", "fema_number": "3644", "fema_flavor_profile": "Apple, Banana, Pear", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3", "volume3d": "111.7", "fooddb_flavor_profile": "overripe fruit@banana@fruit@sweet@peanut@juicy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012452", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "overripe fruit@banana@fruit@sweet@peanut@juicy"}, {"pubchem_id": 12810, "iupac_name": "6-pentyloxan-2-one", "common_name": "Delta-Decalactone", "smile": "CCCCCC1CCCC(=O)O1", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 143.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "2.5", "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": "705-86-2", "fema_number": "2361", "fema_flavor_profile": "Coconut", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3", "volume3d": "143.9", "fooddb_flavor_profile": "peach@butter@coconut@apricot@fresh@oily@creamy@plum@sweet@fruity@dairy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016109", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@butter@coconut@apricot@fresh@oily@creamy@plum@sweet@fruity@dairy"}, {"pubchem_id": 7284, "iupac_name": "2-methylbutanal", "common_name": "2-Methylbutyraldehyde", "smile": "CCC(C)C=O", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 41.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "96-17-3@57456-98-1", "fema_number": "2691", "fema_flavor_profile": "Almond, Cocoa, Fermented, Hazelnut, Malt", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3", "volume3d": "78.3", "fooddb_flavor_profile": "musty@coffee@cocoa@nutty@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008127", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "musty@coffee@cocoa@nutty@almond"}, {"pubchem_id": 7501, "iupac_name": "styrene", "common_name": "Styrene", "smile": "C=CC1=CC=CC=C1", "molecular_weight": 104.152, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 68.1, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 104.063, "exact_mass": 104.063, "xlogp": "2.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "9003-53-6@100-42-5@98444-30-5@68441-35-0@12770-88-6", "fema_number": null, "fema_flavor_profile": null, "odor": "extremely penetrating@an aromatic odor@sweet, floral odor@if pure, sweet and pleasant, but usually contains aldehydes that have a typical penetrating smell, sharp, sweet, and unpleasant.", "taste": null, "functional_groups": "alkene@aromatic compound", "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2", "volume3d": "90.9", "fooddb_flavor_profile": "balsamic@gasoline@floral@sweet@balsam@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012552", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "balsamic@gasoline@floral@sweet@balsam@plastic"}, {"pubchem_id": 5283349, "iupac_name": "(2E,4E)-deca-2,4-dienal", "common_name": "(2E,4E)-deca-2,4-dienal", "smile": "CCCCCC=CC=CC=O", "molecular_weight": 152.237, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 134.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "25152-84-5@2363-88-4@30551-18-9", "fema_number": "3135", "fema_flavor_profile": "Coriander, Deep Fried, Fat, Oil, Oxidized", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+", "volume3d": "139.4", "fooddb_flavor_profile": "citrus@orange@nut@wax@meat@fat@fresh@fatty@oily@cucumber@sweet@melon@pumpkin@fried@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015510", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@orange@nut@wax@meat@fat@fresh@fatty@oily@cucumber@sweet@melon@pumpkin@fried@green"}, {"pubchem_id": 7799, "iupac_name": "ethyl octanoate", "common_name": "Ethyl Octanoate", "smile": "CCCCCCCC(=O)OCC", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-32-1", "fema_number": "2449", "fema_flavor_profile": "Apricot, Brandy, Fat, Floral, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3", "volume3d": "151.6", "fooddb_flavor_profile": "apricot@fat@wine@waxy@banana@brandy@fruit@sweet@fruity@pear", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019907", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apricot@fat@wine@waxy@banana@brandy@fruit@sweet@fruity@pear"}, {"pubchem_id": 6560, "iupac_name": "2-methylpropan-1-ol", "common_name": "2-Methyl-1-propanol", "smile": "CC(C)CO", "molecular_weight": 74.123, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 17.6, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 74.073, "exact_mass": 74.073, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "78-83-1@68989-27-5", "fema_number": "2179", "fema_flavor_profile": "Apple, Bitter, Cocoa, Wine", "odor": "sweet, musty odor@odor like that of amyl alcohol, but weaker@penetrating, wine-like, disagreeable odor@suffocating odor of fusel oil@slightly suffocating@nonresidual alcoholic", "taste": "sweet whiskey taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3", "volume3d": "67.0", "fooddb_flavor_profile": "solvent@ether@wine@bitter", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003274", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@ether@wine@bitter"}, {"pubchem_id": 8468, "iupac_name": "4-hydroxy-3-methoxybenzoic acid", "common_name": "Vanillic acid", "smile": "COC1=C(C=CC(=C1)C(=O)O)O", "molecular_weight": 168.148, "hbd_count": 2, "hba_count": 4, "num_rotatablebonds": 2, "complexity": 168.0, "topological_polor_surfacearea": 66.8, "monoisotopic_mass": 168.042, "exact_mass": 168.042, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "121-34-6", "fema_number": "3988", "fema_flavor_profile": "Astringent, Vanilla", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)", "volume3d": "126.8", "fooddb_flavor_profile": "powdery@vanilla@bean@milky@sweet@creamy@dairy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000846", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "powdery@vanilla@bean@milky@sweet@creamy@dairy"}, {"pubchem_id": 284, "iupac_name": "formic acid", "common_name": "formic acid", "smile": "C(=O)O", "molecular_weight": 46.025, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 10.3, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 46.005, "exact_mass": 46.005, "xlogp": "-0.2", "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": "64-18-6@992-98-3", "fema_number": "2487", "fema_flavor_profile": "Savory", "odor": "pungent, penetrating odor", "taste": "sour", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)", "volume3d": "34.6", "fooddb_flavor_profile": "pungent@vinegar@formyl", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012804", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pungent@vinegar@formyl"}, {"pubchem_id": 170833, "iupac_name": "(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol", "common_name": "Isopulegol", "smile": "CC1CCC(C(C1)O)C(=C)C", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 151.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "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": "89-79-2@50373-36-9", "fema_number": "2962", "fema_flavor_profile": "Mint, Cool", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1", "volume3d": "133.0", "fooddb_flavor_profile": "cooling@minty@woody@medicinal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014912", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cooling@minty@woody@medicinal"}, {"pubchem_id": 11509, "iupac_name": "hexan-3-one", "common_name": "3-Hexanone", "smile": "CCCC(=O)CC", "molecular_weight": 100.161, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 57.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "63072-44-6@589-38-8", "fema_number": "3290", "fema_flavor_profile": "Grape", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3", "volume3d": "90.9", "fooddb_flavor_profile": "ether@waxy@grape@sweet@rum@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008080", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ether@waxy@grape@sweet@rum@fruity"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)", "volume3d": "229.5", "fooddb_flavor_profile": "fatty@slightly waxy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011679", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@slightly waxy"}, {"pubchem_id": 62572, "iupac_name": "ethyl 3-hydroxybutanoate", "common_name": "Ethyl 3-hydroxybutyrate", "smile": "CCOC(=O)CC(C)O", "molecular_weight": 132.159, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 4, "complexity": 90.3, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 132.079, "exact_mass": 132.079, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "35608-64-1@5405-41-4", "fema_number": "3428", "fema_flavor_profile": "Marshmallow, Roasted Nut", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3", "volume3d": "107.4", "fooddb_flavor_profile": "marshmallow@apple skin@grape@tropical@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB009392", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "marshmallow@apple skin@grape@tropical@fruity@green"}, {"pubchem_id": 8025, "iupac_name": "ethyl formate", "common_name": "Ethyl Formate", "smile": "CCOC=O", "molecular_weight": 74.079, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 26.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 74.037, "exact_mass": 74.037, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "109-94-4", "fema_number": "2434", "fema_flavor_profile": "Pungent", "odor": "fruity odor.", "taste": "slightly bitter taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3", "volume3d": "60.8", "fooddb_flavor_profile": "ethereal@alcohol@rose@bitter@pungent@cognac@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "720", "fooddb_id": "FDB003253", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alcohol@rose@pungent@cognac@green@ethereal@bitter"}, {"pubchem_id": 6590, "iupac_name": "2-methylpropanoic acid", "common_name": "Isobutyric Acid", "smile": "CC(C)C(=O)O", "molecular_weight": 88.106, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 56.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 88.052, "exact_mass": 88.052, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "79-31-2", "fema_number": "2222", "fema_flavor_profile": "Burnt, Butter, Cheese, Sweat", "odor": "pungent odor like that of butyric acid, but not as unpleasant@sharp, butter-fat-like odor", "taste": "cheesy taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)", "volume3d": "72.7", "fooddb_flavor_profile": "rancid@butter@strawberry@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003277", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rancid@butter@strawberry@cheese"}, {"pubchem_id": 11527, "iupac_name": "octan-3-ol", "common_name": "3-Octanol", "smile": "CCCCCC(CC)O", "molecular_weight": 130.231, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 52.5, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 130.136, "exact_mass": 130.136, "xlogp": "2.8", "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": "29063-28-3@589-98-0@22658-92-0@20296-29-1", "fema_number": "3581", "fema_flavor_profile": "Citrus, Moss, Mushroom, Nut, Oil", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3", "volume3d": "118.9", "fooddb_flavor_profile": "citrus@nut@moss@herbal@earthy@woody@melon@minty@mushroom@spicy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003343", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@nut@moss@herbal@earthy@woody@melon@minty@mushroom@spicy"}, {"pubchem_id": 17525, "iupac_name": "hexyl butanoate", "common_name": "Hexyl Butyrate", "smile": "CCCCCCOC(=O)CCC", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2639-63-6", "fema_number": "2568", "fema_flavor_profile": "Apple Peel, Citrus, Fresh", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3", "volume3d": "151.4", "fooddb_flavor_profile": "apple@apple peel@waxy@sweet@fruity@soapy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011708", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@apple peel@waxy@sweet@fruity@soapy@green"}, {"pubchem_id": 6584, "iupac_name": "methyl acetate", "common_name": "Methyl Acetate", "smile": "CC(=O)OC", "molecular_weight": 74.079, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 40.2, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 74.037, "exact_mass": 74.037, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "79-20-9", "fema_number": "2676", "fema_flavor_profile": "Ester, Green", "odor": "pleasant odor@fragrant, fruity odor", "taste": "fleeting, fruity taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3", "volume3d": "61.3", "fooddb_flavor_profile": "ether@fruity@bitter@sweet", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "753", "fooddb_id": "FDB008125", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@bitter@ether@fruity"}, {"pubchem_id": 13187, "iupac_name": "nonan-2-one", "common_name": "2-Nonanone", "smile": "CCCCCCCC(=O)C", "molecular_weight": 142.242, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 86.7, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 142.136, "exact_mass": 142.136, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "821-55-6", "fema_number": "2785", "fema_flavor_profile": "Fragrant, Fruit, Green, Hot Milk", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3", "volume3d": "130.1", "fooddb_flavor_profile": "soap@herbal@fresh@fishy@hot milk@earthy@sweet@soapy@weedy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003308", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "soap@herbal@fresh@fishy@hot milk@earthy@sweet@soapy@weedy@green"}, {"pubchem_id": 11335, "iupac_name": "2,6-dimethylphenol", "common_name": "2,6-Dimethylphenol", "smile": "CC1=C(C(=CC=C1)C)O", "molecular_weight": 122.167, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 80.6, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 122.073, "exact_mass": 122.073, "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": "25134-01-4@576-26-1", "fema_number": "3249", "fema_flavor_profile": "Cresol, Phenol", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3", "volume3d": "104.8", "fooddb_flavor_profile": "rooty@coffee@sweet@medicinal@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008878", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rooty@coffee@sweet@medicinal@phenolic"}, {"pubchem_id": 16821, "iupac_name": "5-octyloxolan-2-one", "common_name": "gamma-Dodecalactone", "smile": "CCCCCCCCC1CCC(=O)O1", "molecular_weight": 198.306, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 166.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 198.162, "exact_mass": 198.162, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2305-05-7@57084-18-1", "fema_number": "2400", "fema_flavor_profile": "Apricot, Flower, Fruit, Peach", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3", "volume3d": "171.6", "fooddb_flavor_profile": "peach@fatty@musty@fruit@sweet@fruity@metallic@flower", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB021845", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@fatty@musty@fruit@sweet@fruity@metallic@flower"}, {"pubchem_id": 8052, "iupac_name": "3-methylbutyl formate", "common_name": "Isopentyl formate", "smile": "CC(C)CCOC=O", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 59.5, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "110-45-2", "fema_number": "2069", "fema_flavor_profile": "Apple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3", "volume3d": "98.9", "fooddb_flavor_profile": "blackcurrant@ethereal@vinous@green@earthy@fruit@plum@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012449", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "blackcurrant@ethereal@vinous@green@earthy@fruit@plum@dry"}, {"pubchem_id": 264, "iupac_name": "butanoic acid", "common_name": "butyric acid", "smile": "CCCC(=O)O", "molecular_weight": 88.106, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 49.5, "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": "107-92-6@1977-33-9", "fema_number": "2221", "fema_flavor_profile": "Butter, Cheese, Sour", "odor": "unpleasant, rancid odor@penetrating and obnoxious odor", "taste": "butter-fat taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)", "volume3d": "73.1", "fooddb_flavor_profile": "butter@sweat@acetic@sharp@rancid@fruit@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012062", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@sweat@acetic@sharp@rancid@fruit@cheese"}, {"pubchem_id": 12587, "iupac_name": "4-methylpentanoic acid", "common_name": "4-Methylpentanoic Acid", "smile": "CC(C)CCC(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 76.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "646-07-1", "fema_number": "3463", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "volume3d": "98.4", "fooddb_flavor_profile": "pungent@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008206", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pungent@cheese"}, {"pubchem_id": 24020, "iupac_name": "ethyl 2-methylbutanoate", "common_name": "Ethyl 2-methylbutyrate", "smile": "CCC(C)C(=O)OCC", "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": "1.9", "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": "7452-79-1", "fema_number": "2443", "fema_flavor_profile": "Apple, Ester, Green Apple, Kiwi, Strawberry", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3", "volume3d": "112.0", "fooddb_flavor_profile": "apple@sharp@sweet@plum@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011877", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@sharp@sweet@plum@fruity@green"}, {"pubchem_id": 7409, "iupac_name": "1-phenylethanol", "common_name": "1-Phenylethanol", "smile": "CC(C1=CC=CC=C1)O", "molecular_weight": 122.167, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 74.6, "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": 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": "98-85-1@13323-81-4", "fema_number": "2685", "fema_flavor_profile": "Floral, Honey, Rose", "odor": "mild floral odor@mild hyacinth-gardenia odor@weak, bitter, almond-like odor", "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@aromatic compound", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3", "volume3d": "104.6", "fooddb_flavor_profile": "acetophenone@gardenia@fresh@sweet@hyacinth", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010561", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "acetophenone@gardenia@fresh@sweet@hyacinth"}, {"pubchem_id": 878, "iupac_name": "methanethiol", "common_name": "methanethiol", "smile": "CS", "molecular_weight": 48.103, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 2.0, "topological_polor_surfacearea": 1.0, "monoisotopic_mass": 48.003, "exact_mass": 48.003, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 2, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "74-93-1", "fema_number": "2716", "fema_flavor_profile": "Cabbage, Garlic, Pungent, Sulfur", "odor": "odor of rotten cabbage@sulfidy@powerful, unpleasant odor@disagreeable odor like garlic@pungent, decayed cabbage.", "taste": "unpleasant cabbage taste", "functional_groups": "thiol (sulfanyl compound)@alkylthiol", "inchi": "InChI=1S/CH4S/c1-2/h2H,1H3", "volume3d": "38.8", "fooddb_flavor_profile": "sulfur@garlic@gasoline@decomposing cabbage", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011886", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sulfur@garlic@gasoline@decomposing cabbage"}, {"pubchem_id": 8093, "iupac_name": "octan-2-one", "common_name": "Octan-2-one", "smile": "CCCCCCC(=O)C", "molecular_weight": 128.215, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 76.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.4", "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": "111-13-7", "fema_number": "2802", "fema_flavor_profile": "Fat, Fragrant, Mold", "odor": "fatty, green cheese aroma@floral, bitter, fruity (unripe apple)@pleasant", "taste": "camphor taste@cheese@bitter", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3", "volume3d": "117.2", "fooddb_flavor_profile": "soap@gasoline@herbal@bitter@earthy@woody@weedy@natural", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "764", "fooddb_id": "FDB003344", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "natural@earthy@gasoline@weedy@herbal@woody@bitter@soap"}, {"pubchem_id": 8103, "iupac_name": "hexan-1-ol", "common_name": "1-Hexanol", "smile": "CCCCCCO", "molecular_weight": 102.177, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 27.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 102.104, "exact_mass": 102.104, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-27-3@25917-35-5", "fema_number": "2567", "fema_flavor_profile": "Banana, Flower, Grass, Herb", "odor": "characteristic@sweet alcohol@pleasant", "taste": "fatty, fruity@aromatic flavor", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", "volume3d": "93.4", "fooddb_flavor_profile": "oil@alcoholic@ethereal@resin@fusel@sweet@fruity@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008072", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@alcoholic@ethereal@resin@fusel@sweet@fruity@flower@green"}, {"pubchem_id": 8129, "iupac_name": "heptan-1-ol", "common_name": "1-Heptanol", "smile": "CCCCCCCO", "molecular_weight": 116.204, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 35.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 116.12, "exact_mass": 116.12, "xlogp": "2.7", "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": "111-70-6@53535-33-4", "fema_number": "2548", "fema_flavor_profile": null, "odor": "fragrant@faint, aromatic, fatty", "taste": "pungent, spicy taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3", "volume3d": "106.4", "fooddb_flavor_profile": "leafy@coconut@herbal@peony@strawberry@chemical@musty@sweet@woody@violet@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008053", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@coconut@herbal@peony@strawberry@chemical@musty@sweet@woody@violet@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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 1049, "iupac_name": "pyridine", "common_name": "Pyridine", "smile": "C1=CC=NC=C1", "molecular_weight": 79.102, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 30.9, "topological_polor_surfacearea": 12.9, "monoisotopic_mass": 79.042, "exact_mass": 79.042, "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": "110-86-1@7291-22-7", "fema_number": "2966", "fema_flavor_profile": null, "odor": "sharp, nauseating@burnt, sickening@nauseating fish-like odor.", "taste": "amine taste", "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H", "volume3d": "67.7", "fooddb_flavor_profile": "sour@putrid@fishy@rancid@sickening@amine", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014733", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@putrid@fishy@rancid@sickening@amine"}, {"pubchem_id": 10430, "iupac_name": "3-methylbutanoic acid", "common_name": "Isovaleric Acid", "smile": "CC(C)CC(=O)O", "molecular_weight": 102.133, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 66.5, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "35915-22-1@503-74-2", "fema_number": "3102", "fema_flavor_profile": "Cheese, Pungent", "odor": "disagreeable, rancid-cheese odor", "taste": "acid taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)", "volume3d": "85.8", "fooddb_flavor_profile": "sour@sweat@acid@stinky@sweaty@animal@rancid@tropical@feet@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001324", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@sweat@acid@stinky@sweaty@animal@rancid@tropical@feet@cheese"}, {"pubchem_id": 7976, "iupac_name": "2-methylpyrazine", "common_name": "2-Methylpyrazine", "smile": "CC1=NC=CN=C1", "molecular_weight": 94.117, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 54.0, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 94.053, "exact_mass": 94.053, "xlogp": "0.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "109-08-0", "fema_number": "3309", "fema_flavor_profile": "Cocoa, Green, Hazelnut, Popcorn, Roasted", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3", "volume3d": "77.6", "fooddb_flavor_profile": "chocolate@roasted@cocoa@peanut@nutty@popcorn@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011112", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "chocolate@roasted@cocoa@peanut@nutty@popcorn@green"}, {"pubchem_id": 1549521, "iupac_name": "(E)-3-(furan-2-yl)prop-2-enal", "common_name": "3-(2-Furyl)acrolein", "smile": "C1=COC(=C1)C=CC=O", "molecular_weight": 122.123, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 118.0, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 122.037, "exact_mass": 122.037, "xlogp": "1.1", "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": "39511-08-5@623-30-3", "fema_number": "2494", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+", "volume3d": "100.8", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 7945, "iupac_name": "ethyl 3-methylbutanoate", "common_name": "Ethyl Isovalerate", "smile": "CCOC(=O)CC(C)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": "1.7", "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": "108-64-5", "fema_number": "2463", "fema_flavor_profile": "Apple, Fruit, Pineapple, Sour", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3", "volume3d": "111.6", "fooddb_flavor_profile": "apple@pineapple@tutti frutti@fruit@sweet@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001326", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@tutti frutti@fruit@sweet@fruity"}, {"pubchem_id": 644104, "iupac_name": "(2S)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one", "common_name": "CID 644104", "smile": "C(C(C1C(=O)C(=C(O1)O)O)O)O", "molecular_weight": 176.124, "hbd_count": 4, "hba_count": 6, "num_rotatablebonds": 2, "complexity": 232.0, "topological_polor_surfacearea": 107.0, "monoisotopic_mass": 176.032, "exact_mass": 176.032, "xlogp": "-1.8", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 2, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": null, "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@hydroxy compound@alcohol@primary alcohol@secondary alcohol@1,2-diol@heterocyclic compound", "inchi": "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m1/s1", "volume3d": "120.2", "fooddb_flavor_profile": "grassy@very mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001224", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "grassy@very mild"}, {"pubchem_id": 8914, "iupac_name": "nonan-1-ol", "common_name": "1-Nonanol", "smile": "CCCCCCCCCO", "molecular_weight": 144.258, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 52.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 144.151, "exact_mass": 144.151, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "143-08-8@28473-21-4", "fema_number": "2789", "fema_flavor_profile": "Fat, Floral, Green, Oil", "odor": "floral odor@odor of citronella oil", "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "volume3d": "132.5", "fooddb_flavor_profile": "orange@rose@wet@fat@fresh@bitter@fatty@floral@oily@clean@dusty@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "770", "fooddb_id": "FDB003307", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@dusty@rose@fat@floral@green@clean@wet@orange@fresh@bitter@oily"}, {"pubchem_id": 10976, "iupac_name": "heptan-2-ol", "common_name": "2-Heptanol", "smile": "CCCCCC(C)O", "molecular_weight": 116.204, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 43.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 116.12, "exact_mass": 116.12, "xlogp": "2.3", "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": "543-49-7@52390-72-4", "fema_number": "3288", "fema_flavor_profile": "Citrus, Earth, Fried, Mushroom, Oil", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3", "volume3d": "105.9", "fooddb_flavor_profile": "lemon@grass@herbal@fresh@bitter@floral@sweet@fruity@mushroom@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "729", "fooddb_id": "FDB012157", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@mushroom@sweet@floral@green@herbal@fresh@grass@bitter@fruity"}, {"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": null, "odor": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 10957, "iupac_name": "2-methylpropyl formate", "common_name": "Isobutyl Formate", "smile": "CC(C)COC=O", "molecular_weight": 102.133, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 50.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "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": "542-55-2", "fema_number": "2197", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3", "volume3d": "86.4", "fooddb_flavor_profile": "ether@sweet@fruity@chemical", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003276", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ether@sweet@fruity@chemical"}, {"pubchem_id": 17100, "iupac_name": "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol", "common_name": "alpha-TERPINEOL", "smile": "CC1=CCC(CC1)C(C)(C)O", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 168.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "8000-41-7@10482-56-1@2438-12-2@98-55-5", "fema_number": "3045", "fema_flavor_profile": "Anise, Fresh, Mint, Oil", "odor": "floral, lilac", "taste": "lime (distilled)@peach, floral (lilac) flavor@sweet, lime taste", "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3", "volume3d": "132.2", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 7895, "iupac_name": "pentan-2-one", "common_name": "2-Pentanone", "smile": "CCCC(=O)C", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 47.9, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "107-87-9", "fema_number": "2842", "fema_flavor_profile": "Fruit, Pungent", "odor": "characteristic acetone-like odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", "volume3d": "78.3", "fooddb_flavor_profile": "potato@alcohol@ether@ethereal@wine@banana@fishy@fruit@sweet@woody@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012547", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "potato@alcohol@ether@ethereal@wine@banana@fishy@fruit@sweet@woody@fruity"}, {"pubchem_id": 7655, "iupac_name": "2-phenylethyl 2-methylpropanoate", "common_name": "Phenethyl isobutyrate", "smile": "CC(C)C(=O)OCCC1=CC=CC=C1", "molecular_weight": 192.258, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 169.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 192.115, "exact_mass": 192.115, "xlogp": "3.3", "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": "103-48-0", "fema_number": "2862", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3", "volume3d": "162.5", "fooddb_flavor_profile": "peach@rose@pastry@floral@fruity@tea", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "758", "fooddb_id": "FDB013620", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@rose@pastry@tea@floral@bitter@fruity"}, {"pubchem_id": 8842, "iupac_name": "3,7-dimethyloct-6-en-1-ol", "common_name": "Citronellol", "smile": "CC(CCC=C(C)C)CCO", "molecular_weight": 156.269, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 112.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "68916-43-8@106-22-9@26489-01-0", "fema_number": "2309", "fema_flavor_profile": "Citrus, Green, Rose", "odor": "fresh rosy odor@rose odor", "taste": "bitter taste /d-citronellol/@sweet, peach-like flavor /l-citronellol/@taste characteristics at 20 ppm: floral, rose, sweet and green with fruity citrus nuances", "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3", "volume3d": "141.9", "fooddb_flavor_profile": "citrus@rose bud@rose@leather@waxy@floral@geranium", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "725", "fooddb_id": "FDB014490", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@bitter@citrus@rose@leather@geranium@floral@rose bud"}, {"pubchem_id": 31265, "iupac_name": "ethyl hexanoate", "common_name": "Ethyl caproate", "smile": "CCCCCC(=O)OCC", "molecular_weight": 144.214, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 89.3, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-66-0", "fema_number": "2439", "fema_flavor_profile": "Apple Peel, Brandy, Fruit Gum, Overripe Fruit, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3", "volume3d": "125.7", "fooddb_flavor_profile": "pineapple@apple peel@waxy@banana@fruit@sweet@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019921", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@apple peel@waxy@banana@fruit@sweet@fruity@green"}, {"pubchem_id": 18698, "iupac_name": "6-butyloxan-2-one", "common_name": "Delta-Nonalactone", "smile": "CCCCC1CCCC(=O)O1", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 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": "3301-94-8", "fema_number": "3356", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3", "volume3d": "131.0", "fooddb_flavor_profile": "coconut@coumarin@milky@creamy@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008107", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@coumarin@milky@creamy@sweet"}, {"pubchem_id": 61386, "iupac_name": "3-methylbutyl dodecanoate", "common_name": "Isoamyl laurate", "smile": "CCCCCCCCCCCC(=O)OCCC(C)C", "molecular_weight": 270.457, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 14, "complexity": 199.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 270.256, "exact_mass": 270.256, "xlogp": "7.0", "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": "6309-51-9", "fema_number": "2077", "fema_flavor_profile": "Mouthfeel", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3", "volume3d": "241.9", "fooddb_flavor_profile": "peach@wine@brandy@waxy@oily@fatty@rum@beer", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016405", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@wine@brandy@waxy@oily@fatty@rum@beer"}, {"pubchem_id": 12813, "iupac_name": "5-hexyloxolan-2-one", "common_name": "gamma-Decalactone", "smile": "CCCCCCC1CCC(=O)O1", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 143.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "706-14-9", "fema_number": "2360", "fema_flavor_profile": "Fat, Fruit, Lactone, Peach", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3", "volume3d": "145.7", "fooddb_flavor_profile": "peach@coconut@caramel@fat@waxy@fresh@oily@fatty@sweet@fruity@strong@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB018947", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@caramel@fat@waxy@fresh@oily@fatty@sweet@fruity@strong@buttery"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 12327, "iupac_name": "ethyl undecanoate", "common_name": "Ethyl Undecanoate", "smile": "CCCCCCCCCCC(=O)OCC", "molecular_weight": 214.349, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 11, "complexity": 144.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 214.193, "exact_mass": 214.193, "xlogp": "5.1", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "627-90-7", "fema_number": "3492", "fema_flavor_profile": "Coconut, Cognac", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3", "volume3d": "190.8", "fooddb_flavor_profile": "coconut@waxy@fatty@soapy@cognac", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000701", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@waxy@fatty@soapy@cognac"}, {"pubchem_id": 7762, "iupac_name": "ethyl butanoate", "common_name": "Ethyl Butyrate", "smile": "CCCC(=O)OCC", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "105-54-4", "fema_number": "2427", "fema_flavor_profile": "Apple, Butter, Cheese, Pineapple, Strawberry", "odor": "pineapple odor", "taste": "sweet, pineapple taste@can be tasted in water at a level of 0.450 ppm and at 0.015 ppm in milk", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3", "volume3d": "99.7", "fooddb_flavor_profile": "apple@pineapple@banana@fruit@fruity@juicy@cognac", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012082", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@banana@fruit@fruity@juicy@cognac"}, {"pubchem_id": 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": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 8122, "iupac_name": "ethyl octadecanoate", "common_name": "Ethyl Stearate", "smile": "CCCCCCCCCCCCCCCCCC(=O)OCC", "molecular_weight": 312.538, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 18, "complexity": 226.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 312.303, "exact_mass": 312.303, "xlogp": "8.9", "charge": 0, "heavy_atom_count": 22, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-61-5", "fema_number": "3490", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3", "volume3d": null, "fooddb_flavor_profile": "waxy@mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012441", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@mild"}, {"pubchem_id": 1549026, "iupac_name": "[(2E)-3,7-dimethylocta-2,6-dienyl] acetate", "common_name": "Geranyl Acetate", "smile": "CC(=CCCC(=CCOC(=O)C)C)C", "molecular_weight": 196.29, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 233.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 196.146, "exact_mass": 196.146, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "33843-18-4@16409-44-2@68311-13-7@105-87-3", "fema_number": "2509", "fema_flavor_profile": "Lavender, Rose", "odor": "odor of lavender@sweet, fruity-floral, rosy, somewhat green and remotely lavender-like odor of moderate tenacity.@sweet, fragrant odor", "taste": "taste threshold values: taste characteristics at 20 ppm: green, floral, fruity with a citrus nuance@sweet, fruity, overall nondescript taste with notes resembling those of banana, pear, apple and peach, but not a purely sweet aftertaste.", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+", "volume3d": "172.4", "fooddb_flavor_profile": "rose@waxy@bitter@floral@lavender@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "741", "fooddb_id": "FDB013794", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@rose@lavender@green@floral@bitter"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 957, "iupac_name": "octan-1-ol", "common_name": "1-octanol", "smile": "CCCCCCCCO", "molecular_weight": 130.231, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 43.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 130.136, "exact_mass": 130.136, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "220713-26-8@67700-96-3@111-87-5@68603-15-6", "fema_number": "2800", "fema_flavor_profile": "Bitter Almond, Burnt Matches, Fat, Floral", "odor": "fresh orange rose odor@penetrating aromatic odor", "taste": "oily, sweet, slightly herbaceous taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "volume3d": "119.3", "fooddb_flavor_profile": "burnt@orange@rose@waxy@chemical@metal@aldehydic@mushroom@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012583", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "burnt@orange@rose@waxy@chemical@metal@aldehydic@mushroom@green"}, {"pubchem_id": 14296, "iupac_name": "2,3,5,6-tetramethylpyrazine", "common_name": "2,3,5,6-Tetramethylpyrazine", "smile": "CC1=C(N=C(C(=N1)C)C)C", "molecular_weight": 136.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 87.8, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 136.1, "exact_mass": 136.1, "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": "1124-11-4", "fema_number": "3237", "fema_flavor_profile": "Cocoa, Coffee, Green, Mocha, Roast", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3", "volume3d": "114.8", "fooddb_flavor_profile": "chocolate@burnt@lard@musty@coffee@cocoa@soybean@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015495", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "chocolate@burnt@lard@musty@coffee@cocoa@soybean@nutty"}, {"pubchem_id": 8094, "iupac_name": "heptanoic acid", "common_name": "Heptanoic Acid", "smile": "CCCCCCC(=O)O", "molecular_weight": 130.187, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-14-8", "fema_number": "3348", "fema_flavor_profile": "Apricot, Floral, Sour", "odor": "disagreeable, rancid odor@faint tallow-like odor when spectroscopically pure.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)", "volume3d": "112.3", "fooddb_flavor_profile": "sour@cheesy@sweat@rancid@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008051", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@cheesy@sweat@rancid@cheese"}, {"pubchem_id": 338, "iupac_name": "2-hydroxybenzoic acid", "common_name": "salicylic acid", "smile": "C1=CC=C(C(=C1)C(=O)O)O", "molecular_weight": 138.122, "hbd_count": 2, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 133.0, "topological_polor_surfacearea": 57.5, "monoisotopic_mass": 138.032, "exact_mass": 138.032, "xlogp": "2.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "97952-82-4@69-72-7@29656-58-4@94891-34-6", "fema_number": "3985", "fema_flavor_profile": null, "odor": "synthetic acid is odorless", "taste": "acrid taste@it has sweetish, afterward acrid, taste", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)", "volume3d": "105.1", "fooddb_flavor_profile": "nutty@faint@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000882", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nutty@faint@phenolic"}, {"pubchem_id": 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": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": null, "bitter": 1, "supersweetdb_id": null, "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": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)", "volume3d": "203.4", "fooddb_flavor_profile": "fatty@soapy@waxy@coconut", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002890", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@soapy@waxy@coconut"}, {"pubchem_id": 61400, "iupac_name": "4-ethenyl-1,2-dimethoxybenzene", "common_name": "3,4-Dimethoxystyrene", "smile": "COC1=C(C=C(C=C1)C=C)OC", "molecular_weight": 164.204, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 145.0, "topological_polor_surfacearea": 18.5, "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": "6380-23-0", "fema_number": "3138", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "ether@alkyl aryl ether@alkene@aromatic compound", "inchi": "InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3", "volume3d": "137.2", "fooddb_flavor_profile": "cortex@floral@fruity@weedy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020087", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cortex@floral@fruity@weedy@green"}, {"pubchem_id": 177, "iupac_name": "acetaldehyde", "common_name": "acetaldehyde", "smile": "CC=O", "molecular_weight": 44.053, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 10.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 44.026, "exact_mass": 44.026, "xlogp": "-0.3", "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": "75-07-0", "fema_number": "2003", "fema_flavor_profile": "Floral, Green Apple", "odor": "pungent, fruity odor@pungent, suffocating odor that is somewhat fruity and quite pleasant in dilute concentrations.", "taste": "tart taste (fruits containing acetaldehyde before ripening)", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3", "volume3d": "39.9", "fooddb_flavor_profile": "ethereal@ether@whiskey@pungent@fruity@aldehydic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008297", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ethereal@ether@whiskey@pungent@fruity@aldehydic"}, {"pubchem_id": 1183, "iupac_name": "4-hydroxy-3-methoxybenzaldehyde", "common_name": "vanillin", "smile": "COC1=C(C=CC(=C1)C=O)O", "molecular_weight": 152.149, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 2, "complexity": 135.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 152.047, "exact_mass": 152.047, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "121-33-5@121-33-5, 84650-63-5", "fema_number": "3107", "fema_flavor_profile": "Vanilla", "odor": "sweetish smell@pleasant aromatic vanilla odor", "taste": "pleasant vanilla taste", "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3", "volume3d": "118.8", "fooddb_flavor_profile": "vanilla@chocolate@sweet@creamy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000838", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "vanilla@chocolate@sweet@creamy"}, {"pubchem_id": 8139, "iupac_name": "methyl dodecanoate", "common_name": "Methyl Dodecanoate", "smile": "CCCCCCCCCCCC(=O)OC", "molecular_weight": 214.349, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 11, "complexity": 144.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 214.193, "exact_mass": 214.193, "xlogp": "5.8", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "111-82-0", "fema_number": "2715", "fema_flavor_profile": null, "odor": "fatty, floral odor reminiscent of wine@oily, winey, fatty odor", "taste": "fatty taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3", "volume3d": "190.9", "fooddb_flavor_profile": "coconut@fat@waxy@creamy@soapy@mushroom", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003011", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@fat@waxy@creamy@soapy@mushroom"}, {"pubchem_id": 8159, "iupac_name": "heptyl acetate", "common_name": "Heptyl acetate", "smile": "CCCCCCCOC(=O)C", "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": "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-06-1", "fema_number": "2547", "fema_flavor_profile": "Floral, Fresh", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3", "volume3d": "138.6", "fooddb_flavor_profile": "apricot@fresh@ripe@fruit@woody@rum@pear@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008054", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apricot@fresh@ripe@fruit@woody@rum@pear@green"}, {"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": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 14896, "iupac_name": "6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane", "common_name": "Beta-Pinene", "smile": "CC1(C2CCC(=C)C1C2)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 177.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "3.1", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "127-91-3@25719-60-2@127-91-3, 18172-67-3", "fema_number": "2903", "fema_flavor_profile": "Pine, Polish, Wood", "odor": "characteristic turpentine odor@dry, woody or resinous aroma@piney, turpentine-like odor@terpene odor", "taste": "piney, turpentine-like taste", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3", "volume3d": "119.6", "fooddb_flavor_profile": "resinous@resin@turpentine@green@hay@woody@pine@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015464", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "resinous@resin@turpentine@green@hay@woody@pine@dry"}, {"pubchem_id": 7770, "iupac_name": "propyl butanoate", "common_name": "Propyl butyrate", "smile": "CCCC(=O)OCCC", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "1.8", "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": "105-66-8", "fema_number": "2934", "fema_flavor_profile": "Apricot, Fruit, Pineapple, Solvent", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3", "volume3d": "112.4", "fooddb_flavor_profile": "solvent@pineapple@apricot@sweaty@rancid@sweet@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019246", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@pineapple@apricot@sweaty@rancid@sweet@fruity"}, {"pubchem_id": 26808, "iupac_name": "2,3,5-trimethylpyrazine", "common_name": "2,3,5-Trimethylpyrazine", "smile": "CC1=CN=C(C(=N1)C)C", "molecular_weight": 122.171, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 92.9, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 122.084, "exact_mass": 122.084, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "14667-55-1", "fema_number": "3244", "fema_flavor_profile": "Cocoa, Earth, Must, Potato, Roast", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3", "volume3d": "102.5", "fooddb_flavor_profile": "hazelnut@roast@roasted@powdery@potato@must@musty@earthy@cocoa@peanut@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008527", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hazelnut@roast@roasted@powdery@potato@must@musty@earthy@cocoa@peanut@nutty"}, {"pubchem_id": 12293, "iupac_name": "propyl hexanoate", "common_name": "Propyl Hexanoate", "smile": "CCCCCC(=O)OCCC", "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": "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "626-77-7", "fema_number": "2949", "fema_flavor_profile": "Berry, Fruit, Petrol, Pineapple, Roasted Garlic", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3", "volume3d": "138.6", "fooddb_flavor_profile": "pineapple@fruit@sweet@fruity@tropical@juicy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012451", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@fruit@sweet@fruity@tropical@juicy@green"}, {"pubchem_id": 429065, "iupac_name": "ethyl (E)-but-2-enoate", "common_name": "Ethyl Crotonate", "smile": "CCOC(=O)C=CC", "molecular_weight": 114.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 94.7, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 114.068, "exact_mass": 114.068, "xlogp": "1.3", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "623-70-1@10544-63-5", "fema_number": "3486", "fema_flavor_profile": "Tropical Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+", "volume3d": "97.6", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 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": null, "odor": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 12580, "iupac_name": "4-propylphenol", "common_name": "4-Propylphenol", "smile": "CCCC1=CC=C(C=C1)O", "molecular_weight": 136.194, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 82.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 136.089, "exact_mass": 136.089, "xlogp": "3.2", "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": "645-56-7", "fema_number": "3649", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3", "volume3d": "117.9", "fooddb_flavor_profile": "medicinal@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010569", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "medicinal@phenolic"}, {"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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 8892, "iupac_name": "hexanoic acid", "common_name": "Hexanoic Acid", "smile": "CCCCCC(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "70248-25-8@68603-84-9@142-62-1", "fema_number": "2559", "fema_flavor_profile": "Cheese, Oil, Pungent, Sour", "odor": "characteristic goat-like odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)", "volume3d": "99.3", "fooddb_flavor_profile": "fatty@sour@sweat@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013897", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@sour@sweat@cheese"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008049", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oily@butter@cheese"}, {"pubchem_id": 7462, "iupac_name": "1-methyl-4-propan-2-ylcyclohexa-1,3-diene", "common_name": "Alpha-Terpinene", "smile": "CC1=CC=C(CC1)C(C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 1, "complexity": 171.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "99-86-5", "fema_number": "3558", "fema_flavor_profile": "Lemon", "odor": null, "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3", "volume3d": "122.5", "fooddb_flavor_profile": "lemon@citrus@herbal@woody@camphoraceous@terpene@medicinal", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "757", "fooddb_id": "FDB015967", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@terpene@medicinal@herbal@woody@bitter@camphoraceous"}, {"pubchem_id": 27457, "iupac_name": "2-ethyl-3-methylpyrazine", "common_name": "2-Ethyl-3-Methylpyrazine", "smile": "CCC1=NC=CN=C1C", "molecular_weight": 122.171, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 83.0, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 122.084, "exact_mass": 122.084, "xlogp": "1.1", "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": "15707-23-0", "fema_number": "3155", "fema_flavor_profile": "Green, Must, Nut, Potato, Roasted", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3", "volume3d": "102.5", "fooddb_flavor_profile": "raw@hazelnut@roast@sweat@potato@bread@musty@earthy@peanut@nutty@corn", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB021162", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "raw@hazelnut@roast@sweat@potato@bread@musty@earthy@peanut@nutty@corn"}, {"pubchem_id": 10886, "iupac_name": "pentyl hexanoate", "common_name": "Pentyl Hexanoate", "smile": "CCCCCC(=O)OCCCCC", "molecular_weight": 186.295, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 121.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 186.162, "exact_mass": 186.162, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "540-07-8", "fema_number": "2074", "fema_flavor_profile": "Floral, Fresh, Rose", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3", "volume3d": "164.4", "fooddb_flavor_profile": "apple@pineapple@fatty@estery@sweet@fruity@pear@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015087", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@fatty@estery@sweet@fruity@pear@green"}, {"pubchem_id": 8038, "iupac_name": "2-methylpropyl acetate", "common_name": "Isobutyl Acetate", "smile": "CC(C)COC(=O)C", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 76.6, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "110-19-0", "fema_number": "2175", "fema_flavor_profile": "Apple, Banana, Floral, Herb", "odor": "fruit-like odor@fruity, floral odor@fruity (currant-pear), floral (hyacinth-rose) odor@solventy nail polish-like odor", "taste": "characteristic ether-like, slightly bitter flavor@banana taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3", "volume3d": "99.3", "fooddb_flavor_profile": "apple@ethereal@banana@bitter@fruit@sweet@fruity@tropical", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "721", "fooddb_id": "FDB003275", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@sweet@fruity@tropical@fruit@ethereal@bitter@banana"}, {"pubchem_id": 7797, "iupac_name": "ethyl heptanoate", "common_name": "Ethyl Heptanoate", "smile": "CCCCCCC(=O)OCC", "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": "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-30-9", "fema_number": "2437", "fema_flavor_profile": "Brandy, Fruit, Wine", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3", "volume3d": "138.4", "fooddb_flavor_profile": "pineapple@wine@fruit@plum@fruity@melon@rum@cognac", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008200", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@wine@fruit@plum@fruity@melon@rum@cognac"}, {"pubchem_id": 83036, "iupac_name": "3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane", "common_name": "13002-09-0", "smile": "CC(C)CCOC(C)OCCC(C)C", "molecular_weight": 202.338, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 108.0, "topological_polor_surfacearea": 18.5, "monoisotopic_mass": 202.193, "exact_mass": 202.193, "xlogp": "3.8", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "13002-09-0", "fema_number": "4024", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "acetal", "inchi": "InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3", "volume3d": "177.6", "fooddb_flavor_profile": "alcoholic@fermented@ethereal@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008882", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alcoholic@fermented@ethereal@fruity@green"}, {"pubchem_id": 853433, "iupac_name": "2-methoxy-4-[(E)-prop-1-enyl]phenol", "common_name": "Isoeugenol", "smile": "CC=CC1=CC(=C(C=C1)O)OC", "molecular_weight": 164.204, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 154.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 164.084, "exact_mass": 164.084, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "5932-68-3@97-54-1", "fema_number": "2468", "fema_flavor_profile": "Flower, Fragrant", "odor": "spice-clove odor", "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@alkene@aromatic compound", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+", "volume3d": "137.1", "fooddb_flavor_profile": "carnation@clove@floral@sweet@woody@flower@spicy@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012403", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "carnation@clove@floral@sweet@woody@flower@spicy@phenolic"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 16666, "iupac_name": "(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol", "common_name": "l-Menthol", "smile": "CC1CCC(C(C1)O)C(C)C", "molecular_weight": 156.269, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 120.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 156.151, "exact_mass": 156.151, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 3, "defined_atom_stereocenter_count": 3, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "20747-49-3@2216-51-5@89-78-1@491-02-1", "fema_number": "2665", "fema_flavor_profile": "Mint, Cool", "odor": "peppermint odor", "taste": "peppermint taste", "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "volume3d": "134.3", "fooddb_flavor_profile": "cooling@tobacco@mentholic@peppermint@camphoraceous@minty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014499", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cooling@tobacco@mentholic@peppermint@camphoraceous@minty"}, {"pubchem_id": 7803, "iupac_name": "propyl propanoate", "common_name": "Propyl Propionate", "smile": "CCCOC(=O)CC", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.7", "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": "106-36-5", "fema_number": "2958", "fema_flavor_profile": "Apple, Banana, Pineapple", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3", "volume3d": "99.6", "fooddb_flavor_profile": "pineapple@sharp@chemical@bitter@sweet@pungent@fruity", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "761", "fooddb_id": "FDB001367", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sweet@pungent@chemical@pineapple@sharp@bitter@fruity"}, {"pubchem_id": 17739, "iupac_name": "2-methoxy-4-propylphenol", "common_name": "2-Methoxy-4-Propylphenol", "smile": "CCCC1=CC(=C(C=C1)O)OC", "molecular_weight": 166.22, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 125.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 166.099, "exact_mass": 166.099, "xlogp": "2.2", "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": "2785-87-7", "fema_number": "3598", "fema_flavor_profile": "Clove, Phenol", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3", "volume3d": "138.8", "fooddb_flavor_profile": "powdery@allspice@clove@pepper@sharp@fishy@phenol@sweet@anise@balsam@soapy@spicy@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008859", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "powdery@allspice@clove@pepper@sharp@fishy@phenol@sweet@anise@balsam@soapy@spicy@phenolic"}, {"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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 10895, "iupac_name": "2-methylpropyl propanoate", "common_name": "Isobutyl propionate", "smile": "CCC(=O)OCC(C)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": "2.2", "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": "540-42-1", "fema_number": "2212", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3", "volume3d": "112.2", "fooddb_flavor_profile": "tutti frutti@ether@banana@bitter@sweet@fruity@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "728", "fooddb_id": "FDB012551", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "banana@tutti frutti@sweet@fruity@green@bitter@ether"}, {"pubchem_id": 16255, "iupac_name": "3-methylbutyl octanoate", "common_name": "Isopentyl octanoate", "smile": "CCCCCCCC(=O)OCCC(C)C", "molecular_weight": 214.349, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 153.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 214.193, "exact_mass": 214.193, "xlogp": "4.8", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2035-99-6", "fema_number": "2080", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3", "volume3d": "189.8", "fooddb_flavor_profile": "coconut@pineapple@oily@sweet@fruity@soapy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB018138", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@pineapple@oily@sweet@fruity@soapy@green"}, {"pubchem_id": 2879, "iupac_name": "4-methylphenol", "common_name": "P-Cresol", "smile": "CC1=CC=C(C=C1)O", "molecular_weight": 108.14, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 62.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 108.058, "exact_mass": 108.058, "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": "106-44-5@1319-77-3", "fema_number": "2337", "fema_flavor_profile": "Pungent, Stable", "odor": "phenolic odor@sweet, tarry odor", "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3", "volume3d": "92.6", "fooddb_flavor_profile": "smoke@animal@narcissus@phenol@mimosa@medicine@medicinal@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008789", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "smoke@animal@narcissus@phenol@mimosa@medicine@medicinal@phenolic"}, {"pubchem_id": 26334, "iupac_name": "2-ethyl-3,5-dimethylpyrazine", "common_name": "2-Ethyl-3,5-Dimethylpyrazine", "smile": "CCC1=NC=C(N=C1C)C", "molecular_weight": 136.198, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 103.0, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 136.1, "exact_mass": 136.1, "xlogp": "1.5", "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": "13925-07-0@27043-05-6", "fema_number": "3150", "fema_flavor_profile": "Earth, Must, Nut, Potato, Roast", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3", "volume3d": "115.2", "fooddb_flavor_profile": "roast@burnt almonds@roasted nuts@potato@coffee", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020021", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "roast@burnt almonds@roasted nuts@potato@coffee"}, {"pubchem_id": 11552, "iupac_name": "3-methylbutanal", "common_name": "3-Methylbutanal", "smile": "CC(C)CC=O", "molecular_weight": 86.134, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 39.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 86.073, "exact_mass": 86.073, "xlogp": "1.0", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "590-86-3", "fema_number": "2692", "fema_flavor_profile": null, "odor": "apple-like odor@powerful penetrating, acrid odor", "taste": "at very low levels the flavor is warm, herbaceous, slightly fruit, and nut-like", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3", "volume3d": "77.9", "fooddb_flavor_profile": "peach@sour@chocolate@ethereal@malt@fatty@aldehydic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003285", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@sour@chocolate@ethereal@malt@fatty@aldehydic"}, {"pubchem_id": 6561, "iupac_name": "2-methylpropanal", "common_name": "Isobutyraldehyde", "smile": "CC(C)C=O", "molecular_weight": 72.107, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 30.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 72.058, "exact_mass": 72.058, "xlogp": "0.8", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "78-84-2", "fema_number": "2220", "fema_flavor_profile": "Burnt, Caramel, Cocoa, Green, Malt", "odor": "extremely sharp@pungent odor", "taste": "fruity taste", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", "volume3d": "65.1", "fooddb_flavor_profile": "malt@fresh@floral@pungent@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003271", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "malt@fresh@floral@pungent@aldehydic@green"}, {"pubchem_id": 61384, "iupac_name": "2-phenylethyl hexanoate", "common_name": "2-Phenylethyl hexanoate", "smile": "CCCCCC(=O)OCCC1=CC=CC=C1", "molecular_weight": 220.312, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 183.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 220.146, "exact_mass": 220.146, "xlogp": "4.2", "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": "6290-37-5", "fema_number": "3221", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3", "volume3d": "188.4", "fooddb_flavor_profile": "pineapple@sweaty@waxy@banana@floral@woody@sweet@honey@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016847", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@sweaty@waxy@banana@floral@woody@sweet@honey@green"}, {"pubchem_id": 7800, "iupac_name": "ethyl dodecanoate", "common_name": "Ethyl dodecanoate", "smile": "CCCCCCCCCCCC(=O)OCC", "molecular_weight": 228.376, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 12, "complexity": 155.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 228.209, "exact_mass": 228.209, "xlogp": "5.6", "charge": 0, "heavy_atom_count": 16, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "106-33-2", "fema_number": "2441", "fema_flavor_profile": "Floral, Fruit, Leaf", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3", "volume3d": "203.8", "fooddb_flavor_profile": "waxy@floral@sweet@clean@leaf@soapy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011947", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@floral@sweet@clean@leaf@soapy"}, {"pubchem_id": 7341, "iupac_name": "2-methylpentanoic acid", "common_name": "2-Methylpentanoic acid", "smile": "CCCC(C)C(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 78.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.8", "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": "22160-39-0@97-61-0@27936-41-0", "fema_number": "2754", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "volume3d": "98.6", "fooddb_flavor_profile": "sour@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008203", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@cheese"}, {"pubchem_id": 62465, "iupac_name": "4-ethyl-2-methoxyphenol", "common_name": "4-Ethyl-2-methoxyphenol", "smile": "CCC1=CC(=C(C=C1)O)OC", "molecular_weight": 152.193, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 114.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 152.084, "exact_mass": 152.084, "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": "2785-89-9", "fema_number": "2436", "fema_flavor_profile": "Clove, Phenol, Spice", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3", "volume3d": "125.3", "fooddb_flavor_profile": "spice@smoky@clove@bacon@spicy@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019887", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spice@smoky@clove@bacon@spicy@phenolic"}, {"pubchem_id": 7658, "iupac_name": "2-phenylethyl butanoate", "common_name": "Phenethyl butyrate", "smile": "CCCC(=O)OCCC1=CC=CC=C1", "molecular_weight": 192.258, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 160.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 192.115, "exact_mass": 192.115, "xlogp": "3.1", "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": "103-52-6", "fema_number": "2861", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3", "volume3d": "162.6", "fooddb_flavor_profile": "yeast@strawberry@floral@musty@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013619", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "yeast@strawberry@floral@musty@sweet"}, {"pubchem_id": 31283, "iupac_name": "ethyl tetradecanoate", "common_name": "Ethyl tetradecanoate", "smile": "CCCCCCCCCCCCCC(=O)OCC", "molecular_weight": 256.43, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 14, "complexity": 178.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 256.24, "exact_mass": 256.24, "xlogp": "6.7", "charge": 0, "heavy_atom_count": 18, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "124-06-1", "fema_number": "2445", "fema_flavor_profile": "Wax", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3", "volume3d": "229.3", "fooddb_flavor_profile": "ether@waxy@sweet@soapy@orris@violet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012435", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "ether@waxy@sweet@soapy@orris@violet"}, {"pubchem_id": 22386, "iupac_name": "pentan-2-ol", "common_name": "2-Pentanol", "smile": "CCCC(C)O", "molecular_weight": 88.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 27.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 88.089, "exact_mass": 88.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6032-29-7@26635-63-2@51000-78-3@26184-62-3@50858-14-5", "fema_number": "3316", "fema_flavor_profile": "Fusel Oil, Green", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3", "volume3d": "80.1", "fooddb_flavor_profile": "oil@fermented@mild@fusel@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008231", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@fermented@mild@fusel@green"}, {"pubchem_id": 5281, "iupac_name": "octadecanoic acid", "common_name": "stearic acid", "smile": "CCCCCCCCCCCCCCCCCC(=O)O", "molecular_weight": 284.484, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 16, "complexity": 202.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 284.272, "exact_mass": 284.272, "xlogp": "7.4", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "68937-76-8@57-11-4", "fema_number": "3035", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)", "volume3d": null, "fooddb_flavor_profile": "fatty@odorless@mild", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB002941", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fatty@odorless@mild"}, {"pubchem_id": 7775, "iupac_name": "2-methylpropyl hexanoate", "common_name": "Isobutyl hexanoate", "smile": "CCCCCC(=O)OCC(C)C", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 119.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.4", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "105-79-3", "fema_number": "2202", "fema_flavor_profile": "Green, Spice", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3", "volume3d": "151.0", "fooddb_flavor_profile": "peach@pineapple@sweet@fruity@tropical@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015086", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@pineapple@sweet@fruity@tropical@green"}, {"pubchem_id": 31252, "iupac_name": "2,5-dimethylpyrazine", "common_name": "2,5-Dimethylpyrazine", "smile": "CC1=CN=C(C=N1)C", "molecular_weight": 108.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 62.9, "topological_polor_surfacearea": 25.8, "monoisotopic_mass": 108.069, "exact_mass": 108.069, "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": "123-32-0", "fema_number": "3272", "fema_flavor_profile": "Cocoa, Roast Beef, Roasted Nut", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3", "volume3d": "90.1", "fooddb_flavor_profile": "roast beef@roasted nuts@grass@medical@cocoa@woody@medicine@roasted nut@medicinal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013954", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "roast beef@roasted nuts@grass@medical@cocoa@woody@medicine@roasted nut@medicinal"}, {"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": null, "bitter": 1, "supersweetdb_id": null, "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": 8180, "iupac_name": "undecanoic acid", "common_name": "Undecanoic Acid", "smile": "CCCCCCCCCCC(=O)O", "molecular_weight": 186.295, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 121.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 186.162, "exact_mass": 186.162, "xlogp": "3.7", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-37-8", "fema_number": "3245", "fema_flavor_profile": "Oil", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)", "volume3d": "164.3", "fooddb_flavor_profile": "oil@coconut@waxy@fatty@creamy@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000700", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@coconut@waxy@fatty@creamy@cheese"}, {"pubchem_id": 18522, "iupac_name": "2-methyloxolan-3-one", "common_name": "2-Methyltetrahydrofuran-3-One", "smile": "CC1C(=O)CCO1", "molecular_weight": 100.117, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 88.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 100.052, "exact_mass": 100.052, "xlogp": "0.0", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3188-00-9", "fema_number": "3373", "fema_flavor_profile": "Nuts", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@ether@dialkyl ether@heterocyclic compound", "inchi": "InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3", "volume3d": "81.8", "fooddb_flavor_profile": "solvent@bread@buttery@sweet@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003197", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@bread@buttery@sweet@nutty"}, {"pubchem_id": 229888, "iupac_name": "2-phenylethyl octanoate", "common_name": "2-Phenylethyl octanoate", "smile": "CCCCCCCC(=O)OCCC1=CC=CC=C1", "molecular_weight": 248.366, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 207.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 248.178, "exact_mass": 248.178, "xlogp": "5.1", "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": "5457-70-5", "fema_number": "3222", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3", "volume3d": "214.6", "fooddb_flavor_profile": "waxy@cocoa@sweet@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016848", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "waxy@cocoa@sweet@fruity@green"}, {"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": null, "odor": "phenolic odor@sweet, tarry odor", "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 7765, "iupac_name": "1,1-diethoxyethane", "common_name": "Acetal", "smile": "CCOC(C)OCC", "molecular_weight": 118.176, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 39.8, "topological_polor_surfacearea": 18.5, "monoisotopic_mass": 118.099, "exact_mass": 118.099, "xlogp": "0.8", "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": "30846-29-8@105-57-7@73506-93-1@50-78-2", "fema_number": "2002", "fema_flavor_profile": "Creamy, Fruit, Pleasant, Tropical Fruit", "odor": "pungent, green, woody solvent odor", "taste": "whiskey taste@nutty after-taste", "functional_groups": "acetal", "inchi": "InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3", "volume3d": "101.5", "fooddb_flavor_profile": "cream@nut@tart@ether@vegetable@earthy@fruit@sweet@honey@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008296", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cream@nut@tart@ether@vegetable@earthy@fruit@sweet@honey@green"}, {"pubchem_id": 8051, "iupac_name": "heptan-2-one", "common_name": "2-Heptanone", "smile": "CCCCCC(=O)C", "molecular_weight": 114.188, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 66.8, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 114.104, "exact_mass": 114.104, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "29299-43-2@110-43-0", "fema_number": "2544", "fema_flavor_profile": "Blue Cheese, Fruit, Green, Nut, Spice", "odor": "penetrating fruity odor@characteristic banana, slightly spicy odor@banana-like fruity odor", "taste": "pear-like flavor", "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3", "volume3d": "104.2", "fooddb_flavor_profile": "coconut@soap@herbal@sweet@woody@fruity@spicy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008055", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@soap@herbal@sweet@woody@fruity@spicy@cinnamon"}, {"pubchem_id": 18827, "iupac_name": "oct-1-en-3-ol", "common_name": "1-Octen-3-Ol", "smile": "CCCCCC(C=C)O", "molecular_weight": 128.215, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 69.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.6", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "3391-86-4", "fema_number": "2805", "fema_flavor_profile": "Cucumber, Earth, Fat, Floral, Mushroom", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol@alkene", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3", "volume3d": "117.2", "fooddb_flavor_profile": "raw@fishy@oily@earthy@fungal@chicken@mushroom@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003349", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "raw@fishy@oily@earthy@fungal@chicken@mushroom@green"}, {"pubchem_id": 6054, "iupac_name": "2-phenylethanol", "common_name": "2-Phenylethanol", "smile": "C1=CC=C(C=C1)CCO", "molecular_weight": 122.167, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 65.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 122.073, "exact_mass": 122.073, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1321-27-3@60-12-8", "fema_number": "2858", "fema_flavor_profile": "Fruit, Honey, Lilac, Rose, Wine", "odor": "characteristic rose-like odor@pure pea has an extremely mild roselike odor. >@99% pure vary in odor because of the impurities present.", "taste": "initially slightly bitter taste then sweet & reminiscent of peach@sharp burning taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "volume3d": "104.6", "fooddb_flavor_profile": "spice@rose@lilac@rose dried@rose flower@bitter@floral@rose water@honey", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "750", "fooddb_id": "FDB012152", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lilac@rose@rose water@honey@rose flower@floral@spice@bitter@rose dried"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 1, "supersweetdb_id": null, "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": null, "fema_flavor_profile": null, "odor": "strong, fruity odor", "taste": "characteristic pungent, fatty flavor", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3", "volume3d": "117.3", "fooddb_flavor_profile": "lemon@citrus@soap@orange peel@fat@waxy@fatty@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003339", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@soap@orange peel@fat@waxy@fatty@aldehydic@green"}, {"pubchem_id": 22201, "iupac_name": "2,3-dimethylpyrazine", "common_name": "2,3-Dimethylpyrazine", "smile": "CC1=NC=CN=C1C", "molecular_weight": 108.144, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 62.9, "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": "25704-73-8@5910-89-4", "fema_number": "3271", "fema_flavor_profile": "Caramel, Cocoa, Hazelnut, Peanut Butter, Roasted", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3", "volume3d": "89.7", "fooddb_flavor_profile": "butter@caramel@nut@peanut butter@meat@leather@coffee@cocoa@peanut@nutty@almond@walnut", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010958", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@caramel@nut@peanut butter@meat@leather@coffee@cocoa@peanut@nutty@almond@walnut"}, {"pubchem_id": 6202, "iupac_name": "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride", "common_name": "Thiamine Hydrochloride", "smile": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]", "molecular_weight": 337.263, "hbd_count": 3, "hba_count": 6, "num_rotatablebonds": 4, "complexity": 269.0, "topological_polor_surfacearea": 104.0, "monoisotopic_mass": 336.058, "exact_mass": 336.058, "xlogp": null, "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 3, "cas_id": "67-03-8@70-16-6", "fema_number": "3322", "fema_flavor_profile": null, "odor": "slight, characteristic", "taste": null, "functional_groups": "cation@anion@hydroxy compound@alcohol@primary alcohol@amine@primary amine@primary aromatic amine@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1", "volume3d": null, "fooddb_flavor_profile": "sour@bitter@mild", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "520", "fooddb_id": "FDB008416", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mild@sour@bitter"}, {"pubchem_id": 31289, "iupac_name": "nonanal", "common_name": "Nonanal", "smile": "CCCCCCCCC=O", "molecular_weight": 142.242, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 7, "complexity": 69.1, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 142.136, "exact_mass": 142.136, "xlogp": "3.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "124-19-6", "fema_number": "2782", "fema_flavor_profile": "Fat, Floral, Green, Lemon", "odor": "orange-rose odor@floral, waxy, green", "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3", "volume3d": "130.4", "fooddb_flavor_profile": "citrus@lime@orange peel@rose@fat@green@fishy@waxy@fresh@fatty@peely@aldehydic@orris@grapefruit", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003303", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@lime@orange peel@rose@fat@green@fishy@waxy@fresh@fatty@peely@aldehydic@orris@grapefruit"}, {"pubchem_id": 342, "iupac_name": "3-methylphenol", "common_name": "m-cresol", "smile": "CC1=CC(=CC=C1)O", "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": "108-39-4@15831-10-4", "fema_number": "3530", "fema_flavor_profile": null, "odor": "phenolic odor@odor of coal tar@sweet, tarry odor@distinct phenolic odor, with an odor threshold of 5 ppm@sometimes referred to as an empyreumatic odor", "taste": "taste threshold: 2.00x10-3 ppm", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3", "volume3d": "92.3", "fooddb_flavor_profile": "medical@leather@woody@fecal@phenolic@medicinal@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008788", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "medical@leather@woody@fecal@phenolic@medicinal@plastic"}, {"pubchem_id": 16237, "iupac_name": "ethyl 3-phenylpropanoate", "common_name": "Ethyl 3-phenylpropionate", "smile": "CCOC(=O)CCC1=CC=CC=C1", "molecular_weight": 178.231, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 148.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 178.099, "exact_mass": 178.099, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "2021-28-5", "fema_number": "2455", "fema_flavor_profile": "Flower, Honey", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "volume3d": "150.3", "fooddb_flavor_profile": "rose@rum@fruity@honey@hyacinth@flower", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020143", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rose@rum@fruity@honey@hyacinth@flower"}, {"pubchem_id": 6874, "iupac_name": "3-methylbutyl 2-hydroxybenzoate", "common_name": "Isoamyl salicylate", "smile": "CC(C)CCOC(=O)C1=CC=CC=C1O", "molecular_weight": 208.257, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 5, "complexity": 201.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 208.11, "exact_mass": 208.11, "xlogp": "4.6", "charge": 0, "heavy_atom_count": 15, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "87-20-7", "fema_number": "2084", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3", "volume3d": "169.0", "fooddb_flavor_profile": "tobacco@herbal@bitter@floral@wintergreen@woody@orchid@metallic@soapy", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "710", "fooddb_id": "FDB019939", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "wintergreen@tobacco@metallic@floral@soapy@herbal@woody@bitter@orchid"}, {"pubchem_id": 31272, "iupac_name": "butyl acetate", "common_name": "Butyl acetate", "smile": "CCCCOC(=O)C", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 68.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-86-4", "fema_number": "2174", "fema_flavor_profile": "Apple, Banana, Glue, Pungent", "odor": "pleasant, banana-like odor@sweet@strong fruity odor", "taste": "burning then sweet taste reminiscent of pineapple@pleasant, banana-like taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3", "volume3d": "99.6", "fooddb_flavor_profile": "solvent@ethereal@banana@fruity@pear", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003386", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@ethereal@banana@fruity@pear"}, {"pubchem_id": 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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012459", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@wintergreen@peppermint"}, {"pubchem_id": 9256, "iupac_name": "1,3-thiazole", "common_name": "Thiazole", "smile": "C1=CSC=N1", "molecular_weight": 85.124, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 30.1, "topological_polor_surfacearea": 41.1, "monoisotopic_mass": 84.999, "exact_mass": 84.999, "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": "288-47-1", "fema_number": "3615", "fema_flavor_profile": "Pyridine", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H", "volume3d": "65.2", "fooddb_flavor_profile": "nutty@pyridine@meaty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000907", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nutty@pyridine@meaty"}, {"pubchem_id": 12367, "iupac_name": "nonan-2-ol", "common_name": "2-Nonanol", "smile": "CCCCCCCC(C)O", "molecular_weight": 144.258, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 6, "complexity": 61.7, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 144.151, "exact_mass": 144.151, "xlogp": "3.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "628-99-9", "fema_number": "3315", "fema_flavor_profile": "Cucumber", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@secondary alcohol", "inchi": "InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3", "volume3d": "132.0", "fooddb_flavor_profile": "citrus@orange@waxy@cucumber@creamy@fruity@cheese@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012114", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@orange@waxy@cucumber@creamy@fruity@cheese@green"}, {"pubchem_id": 3893, "iupac_name": "dodecanoic acid", "common_name": "lauric acid", "smile": "CCCCCCCCCCCC(=O)O", "molecular_weight": 200.322, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 10, "complexity": 132.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 200.178, "exact_mass": 200.178, "xlogp": "4.2", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "203714-07-2@8000-62-2@143-07-7@7632-48-6@9054-63-1@8045-27-0", "fema_number": "2614", "fema_flavor_profile": null, "odor": "characteristic, like oil of bay", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)", "volume3d": "177.2", "fooddb_flavor_profile": "coconut@mild@fatty@metal@bay oil", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003010", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@mild@fatty@metal@bay oil"}, {"pubchem_id": 135, "iupac_name": "4-hydroxybenzoic acid", "common_name": "4-Hydroxybenzoic Acid", "smile": "C1=CC(=CC=C1C(=O)O)O", "molecular_weight": 138.122, "hbd_count": 2, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 125.0, "topological_polor_surfacearea": 57.5, "monoisotopic_mass": 138.032, "exact_mass": 138.032, "xlogp": "1.6", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "99-96-7", "fema_number": "3986", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)", "volume3d": "106.2", "fooddb_flavor_profile": "nutty@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010508", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nutty@phenolic"}, {"pubchem_id": 379, "iupac_name": "octanoic acid", "common_name": "octanoic acid", "smile": "CCCCCCCC(=O)O", "molecular_weight": 144.214, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 89.3, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "124-07-2@68937-74-6", "fema_number": "2799", "fema_flavor_profile": "Cheese, Fat, Grass, Oil", "odor": "faint, fruity-acid odor@unpleasant and irritating odor@slight odor", "taste": "slightly sour taste@slightly unpleasant rancid taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)", "volume3d": "125.3", "fooddb_flavor_profile": "cheesy@sweat@vegetable@waxy@fatty@rancid@oily@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003336", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cheesy@sweat@vegetable@waxy@fatty@rancid@oily@cheese"}, {"pubchem_id": 735940, "iupac_name": "(E)-4-(furan-2-yl)but-3-en-2-one", "common_name": "623-15-4", "smile": "CC(=O)C=CC1=CC=CO1", "molecular_weight": 136.15, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 149.0, "topological_polor_surfacearea": 30.2, "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": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "25398-39-4@623-15-4", "fema_number": "2495", "fema_flavor_profile": "Heat", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+", "volume3d": "113.0", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 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": null, "odor": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 1130, "iupac_name": "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol", "common_name": "thiamine", "smile": "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO", "molecular_weight": 265.355, "hbd_count": 2, "hba_count": 5, "num_rotatablebonds": 4, "complexity": 269.0, "topological_polor_surfacearea": 104.0, "monoisotopic_mass": 265.112, "exact_mass": 265.112, "xlogp": "1.0", "charge": 1, "heavy_atom_count": 18, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "59-43-8@70-16-6", "fema_number": null, "fema_flavor_profile": null, "odor": "slight, characteristic", "taste": null, "functional_groups": "cation@hydroxy compound@alcohol@primary alcohol@amine@primary amine@primary aromatic amine@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1", "volume3d": "203.3", "fooddb_flavor_profile": "bitter", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "68", "fooddb_id": "FDB008424", "flavornet_id": 0, "fenoroli_and_os": 0, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter"}, {"pubchem_id": 61712, "iupac_name": "4-ethyl-2,6-dimethoxyphenol", "common_name": "4-Ethylsyringol", "smile": "CCC1=CC(=C(C(=C1)OC)O)OC", "molecular_weight": 182.219, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 3, "complexity": 135.0, "topological_polor_surfacearea": 38.7, "monoisotopic_mass": 182.094, "exact_mass": 182.094, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "14059-92-8", "fema_number": "3671", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3", "volume3d": "146.1", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 31260, "iupac_name": "3-methylbutan-1-ol", "common_name": "3-Methyl-1-butanol", "smile": "CC(C)CCO", "molecular_weight": 88.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 25.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 88.089, "exact_mass": 88.089, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6423-06-9@123-51-3@8013-75-0", "fema_number": "2057", "fema_flavor_profile": "Burnt, Cocoa, Floral, Malt", "odor": "characteristic, disagreeable odor@disagreeable odor.", "taste": "pungent, repulsive taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", "volume3d": "79.5", "fooddb_flavor_profile": "oil@alcoholic@burnt@whiskey@malt@banana@fusel@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008131", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@alcoholic@burnt@whiskey@malt@banana@fusel@fruity"}, {"pubchem_id": 445639, "iupac_name": "(Z)-octadec-9-enoic acid", "common_name": "oleic acid", "smile": "CCCCCCCCC=CCCCCCCCC(=O)O", "molecular_weight": 282.468, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 15, "complexity": 234.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 282.256, "exact_mass": 282.256, "xlogp": "6.5", "charge": 0, "heavy_atom_count": 20, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-80-1@112-79-8@90459-84-0@2027-47-6@90459-86-2@68609-92-7@99148-48-8@68412-07-7", "fema_number": "2815", "fema_flavor_profile": "Fat", "odor": "peculiar lard-like odor", "taste": "peculiar lard-like taste", "functional_groups": "carboxylic acid derivative@carboxylic acid@alkene", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-", "volume3d": "252.5", "fooddb_flavor_profile": "lard@fat@waxy@fatty@fried@faint", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012858", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lard@fat@waxy@fatty@fried@faint"}, {"pubchem_id": 5318599, "iupac_name": "(E)-oct-2-en-1-ol", "common_name": "trans-2-Octen-1-Ol", "smile": "CCCCCC=CCO", "molecular_weight": 128.215, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 67.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 128.12, "exact_mass": 128.12, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "18409-17-1@22104-78-5", "fema_number": "3887", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+", "volume3d": "117.2", "fooddb_flavor_profile": "citrus@soap@green@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003346", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@soap@green@plastic"}, {"pubchem_id": 61450, "iupac_name": "ethyl 3-(furan-2-yl)propanoate", "common_name": "Ethyl 3-(2-furyl)propionate", "smile": "CCOC(=O)CCC1=CC=CO1", "molecular_weight": 168.192, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 5, "complexity": 145.0, "topological_polor_surfacearea": 39.4, "monoisotopic_mass": 168.079, "exact_mass": 168.079, "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": "10031-90-0", "fema_number": "2435", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3", "volume3d": "136.6", "fooddb_flavor_profile": "pineapple@sweet@fruity@balsam", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010904", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@sweet@fruity@balsam"}, {"pubchem_id": 7342, "iupac_name": "ethyl 2-methylpropanoate", "common_name": "Ethyl Isobutyrate", "smile": "CCOC(=O)C(C)C", "molecular_weight": 116.16, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 76.6, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.5", "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": "97-62-1", "fema_number": "2428", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3", "volume3d": "99.2", "fooddb_flavor_profile": "rubber@alcoholic@ethereal@strawberry@sweet@fusel@fruity@rummy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003278", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rubber@alcoholic@ethereal@strawberry@sweet@fusel@fruity@rummy"}, {"pubchem_id": 527, "iupac_name": "propanal", "common_name": "Propionaldehyde", "smile": "CCC=O", "molecular_weight": 58.08, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 17.2, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 58.042, "exact_mass": 58.042, "xlogp": "0.6", "charge": 0, "heavy_atom_count": 4, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-38-6", "fema_number": "2923", "fema_flavor_profile": "Floral, Pungent, Solvent", "odor": "suffocating, fruity@characteristic odor similar to acetaldehyde@pungent, unpleasant@choking odor", "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3", "volume3d": "52.4", "fooddb_flavor_profile": "solvent@alcohol@whiskey@wine@earthy@cocoa@pungent@nutty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012083", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "solvent@alcohol@whiskey@wine@earthy@cocoa@pungent@nutty"}, {"pubchem_id": 31251, "iupac_name": "ethyl nonanoate", "common_name": "Ethyl Nonanoate", "smile": "CCCCCCCCC(=O)OCC", "molecular_weight": 186.295, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 9, "complexity": 121.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 186.162, "exact_mass": 186.162, "xlogp": "4.0", "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": "123-29-5", "fema_number": "2447", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3", "volume3d": "164.6", "fooddb_flavor_profile": "rose@wine@waxy@rum@fruity@tropical@natural", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB019905", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rose@wine@waxy@rum@fruity@tropical@natural"}, {"pubchem_id": 569214, "iupac_name": "1-phenylethyl 2-methylpropanoate", "common_name": "1-Phenylethyl isobutyrate", "smile": "CC(C)C(=O)OC(C)C1=CC=CC=C1", "molecular_weight": 192.258, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 181.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 192.115, "exact_mass": 192.115, "xlogp": "3.1", "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": "7775-39-5", "fema_number": "2687", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3", "volume3d": "160.8", "fooddb_flavor_profile": "jasmin@tropical@fruity@mango@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016845", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "jasmin@tropical@fruity@mango@green"}, {"pubchem_id": 8908, "iupac_name": "hexyl acetate", "common_name": "Hexyl acetate", "smile": "CCCCCCOC(=O)C", "molecular_weight": 144.214, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 6, "complexity": 89.3, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 144.115, "exact_mass": 144.115, "xlogp": "2.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "142-92-7, 88230-35-7@142-92-7@88230-35-7", "fema_number": "2565", "fema_flavor_profile": "Apple, Banana, Grass, Herb, Pear", "odor": "sweet-fruity, pearl-like odor@sweet ester odor", "taste": "bittersweet taste suggestive of pear", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3", "volume3d": "125.7", "fooddb_flavor_profile": "apple@banana@bitter@fruit@sweet@fruity@herb@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "726", "fooddb_id": "FDB001267", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@sweet@banana@fruit@green@herb@bitter@fruity"}, {"pubchem_id": 2969, "iupac_name": "decanoic acid", "common_name": "Decanoic acid", "smile": "CCCCCCCCCC(=O)O", "molecular_weight": 172.268, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "4.1", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "52627-73-3@334-48-5", "fema_number": "2364", "fema_flavor_profile": "Dust, Fat, Grass", "odor": "rancid odor@unpleasant odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)", "volume3d": "151.4", "fooddb_flavor_profile": "sour@citrus@fat@rancid@fatty@unpleasant", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012027", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@citrus@fat@rancid@fatty@unpleasant"}, {"pubchem_id": 7362, "iupac_name": "furan-2-carbaldehyde", "common_name": "2-Furaldehyde", "smile": "C1=COC(=C1)C=O", "molecular_weight": 96.085, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 70.5, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 96.021, "exact_mass": 96.021, "xlogp": "0.4", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "98-01-1@8030-97-5", "fema_number": "2489", "fema_flavor_profile": "Almond, Baked Potatoes, Bread, Burnt, Spice", "odor": "peculiar odor, somewhat resembling the odor of benzaldehyde@... almond-like odor ...", "taste": "distinct caramel taste", "functional_groups": "carbonyl compound@aldehyde@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H", "volume3d": "77.1", "fooddb_flavor_profile": "fragrant@bread@woody@sweet@baked@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010897", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "fragrant@bread@woody@sweet@baked@almond"}, {"pubchem_id": 14505, "iupac_name": "1-(furan-2-yl)ethanone", "common_name": "2-Acetylfuran", "smile": "CC(=O)C1=CC=CO1", "molecular_weight": 110.112, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 98.7, "topological_polor_surfacearea": 30.2, "monoisotopic_mass": 110.037, "exact_mass": 110.037, "xlogp": "0.5", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1192-62-7", "fema_number": "3163", "fema_flavor_profile": "Balsamic, Cocoa, Coffee", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3", "volume3d": "89.9", "fooddb_flavor_profile": "caramel@tobacco@balsamic@potato@coffee@sweet@cocoa@peanut@balsam@almond@beef", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011128", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@tobacco@balsamic@potato@coffee@sweet@cocoa@peanut@balsam@almond@beef"}, {"pubchem_id": 8163, "iupac_name": "undecan-2-one", "common_name": "2-Undecanone", "smile": "CCCCCCCCCC(=O)C", "molecular_weight": 170.296, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 8, "complexity": 108.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 170.167, "exact_mass": 170.167, "xlogp": "4.1", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-12-9", "fema_number": "3093", "fema_flavor_profile": "Fresh, Green, Orange, Rose", "odor": "strong odor", "taste": null, "functional_groups": "carbonyl compound@ketone", "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3", "volume3d": "156.4", "fooddb_flavor_profile": "orange@waxy@fresh@fatty@floral@iris@creamy@fruity@orris@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011831", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "orange@waxy@fresh@fatty@floral@iris@creamy@fruity@orris@green"}, {"pubchem_id": 31226, "iupac_name": "3-phenylpropyl acetate", "common_name": "3-Phenylpropyl acetate", "smile": "CC(=O)OCCCC1=CC=CC=C1", "molecular_weight": 178.231, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 148.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 178.099, "exact_mass": 178.099, "xlogp": "2.5", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "122-72-5", "fema_number": "2890", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3", "volume3d": "150.2", "fooddb_flavor_profile": "bitter@sweet@balsam@storax@spicy@cinnamon", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "779", "fooddb_id": "FDB011417", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "spicy@sweet@balsam@storax@cinnamon@bitter"}, {"pubchem_id": 62900, "iupac_name": "5-butyl-4-methyloxolan-2-one", "common_name": "Whiskey lactone", "smile": "CCCCC1C(CC(=O)O1)C", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 143.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "xlogp": "2.5", "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": "80041-01-6@39212-23-2", "fema_number": "3803", "fema_flavor_profile": "Butter, Cocoa, Coconut", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3", "volume3d": "132.6", "fooddb_flavor_profile": "coconut@burnt@coumarin@toasted@celery@nutty@tonka", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014730", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@burnt@coumarin@toasted@celery@nutty@tonka"}, {"pubchem_id": 61586, "iupac_name": "4-(ethoxymethyl)-2-methoxyphenol", "common_name": "4-(Ethoxymethyl)-2-methoxyphenol", "smile": "CCOCC1=CC(=C(C=C1)O)OC", "molecular_weight": 182.219, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 4, "complexity": 138.0, "topological_polor_surfacearea": 38.7, "monoisotopic_mass": 182.094, "exact_mass": 182.094, "xlogp": "0.9", "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": "13184-86-6", "fema_number": "3815", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@dialkyl ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3", "volume3d": "147.6", "fooddb_flavor_profile": "alcoholic@chocolate@vanilla@smoky@sweet@rum@creamy@nutmeg@spicy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016757", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "alcoholic@chocolate@vanilla@smoky@sweet@rum@creamy@nutmeg@spicy"}, {"pubchem_id": 12170, "iupac_name": "furan-2-ylmethyl acetate", "common_name": "Furfuryl acetate", "smile": "CC(=O)OCC1=CC=CO1", "molecular_weight": 140.138, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 3, "complexity": 122.0, "topological_polor_surfacearea": 39.4, "monoisotopic_mass": 140.047, "exact_mass": 140.047, "xlogp": "0.7", "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": "623-17-6", "fema_number": "2490", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3", "volume3d": "110.8", "fooddb_flavor_profile": "horseradish@sweet@fruity@banana", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012559", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "horseradish@sweet@fruity@banana"}, {"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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 31249, "iupac_name": "diethyl butanedioate", "common_name": "Diethyl Succinate", "smile": "CCOC(=O)CCC(=O)OCC", "molecular_weight": 174.196, "hbd_count": 0, "hba_count": 4, "num_rotatablebonds": 7, "complexity": 135.0, "topological_polor_surfacearea": 52.6, "monoisotopic_mass": 174.089, "exact_mass": 174.089, "xlogp": "1.2", "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": "123-25-1@68989-32-2", "fema_number": "2377", "fema_flavor_profile": "Cotton, Fabric, Floral, Fruit, Wine", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3", "volume3d": "140.3", "fooddb_flavor_profile": "peach@chocolate@apple@apricot@mild@wine@grape@musty@fruit@fruity@cranberry@pear@ylang@cooked", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012012", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@chocolate@apple@apricot@mild@wine@grape@musty@fruit@fruity@cranberry@pear@ylang@cooked"}, {"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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 7344, "iupac_name": "ethyl 2-hydroxypropanoate", "common_name": "Ethyl Lactate", "smile": "CCOC(=O)C(C)O", "molecular_weight": 118.132, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 3, "complexity": 79.7, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 118.063, "exact_mass": 118.063, "xlogp": "0.2", "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": "97-64-3", "fema_number": "2440", "fema_flavor_profile": "Cheese, Floral, Fruit, Pungent, Rubber", "odor": "buttery odor@fruity butterscotch", "taste": "sweet, fruity, creamy and pineapple like taste@milk cream taste", "functional_groups": "hydroxy compound@alcohol@secondary alcohol@carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3", "volume3d": "94.3", "fooddb_flavor_profile": "butterscotch@butter@tart@sharp@fruit@fruity@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020545", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butterscotch@butter@tart@sharp@fruit@fruity@buttery"}, {"pubchem_id": 62092, "iupac_name": "(4-methylphenyl) 3-methylbutanoate", "common_name": "p-Tolyl isovalerate", "smile": "CC1=CC=C(C=C1)OC(=O)CC(C)C", "molecular_weight": 192.258, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 179.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 192.115, "exact_mass": 192.115, "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": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "55066-56-3", "fema_number": "3387", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3", "volume3d": "161.3", "fooddb_flavor_profile": "tobacco@herbal@animal@sweet", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB016837", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@herbal@animal@sweet"}, {"pubchem_id": 12266, "iupac_name": "2,5-dimethylfuran", "common_name": "2,5-Dimethylfuran", "smile": "CC1=CC=C(O1)C", "molecular_weight": 96.129, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 53.2, "topological_polor_surfacearea": 13.1, "monoisotopic_mass": 96.058, "exact_mass": 96.058, "xlogp": "2.2", "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": "625-86-5", "fema_number": "4106", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3", "volume3d": "83.2", "fooddb_flavor_profile": "roast@ethereal@bacon@chemical@gravy@beef@meaty", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011193", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "roast@ethereal@bacon@chemical@gravy@beef@meaty"}, {"pubchem_id": 798, "iupac_name": "1H-indole", "common_name": "indole", "smile": "C1=CC=C2C(=C1)C=CN2", "molecular_weight": 117.151, "hbd_count": 1, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 101.0, "topological_polor_surfacearea": 15.8, "monoisotopic_mass": 117.058, "exact_mass": 117.058, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "120-72-9", "fema_number": "2593", "fema_flavor_profile": "Burnt, Mothball", "odor": "almost floral odor when highly purified, otherwise exhibits characteristic odor of feces@unpleasant odor in high concentration but pleasant in dilute solution.@light jasmine odor", "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", "volume3d": "98.7", "fooddb_flavor_profile": "burnt@jasmine@mothball@animal@fishy@floral@moth ball@naphthelene@honey@fecal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012008", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "burnt@jasmine@mothball@animal@fishy@floral@moth ball@naphthelene@honey@fecal"}, {"pubchem_id": 31253, "iupac_name": "7-methyl-3-methylideneocta-1,6-diene", "common_name": "Myrcene", "smile": "CC(=CCCC(=C)C=C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 4, "complexity": 145.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "4.3", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-35-3", "fema_number": "2762", "fema_flavor_profile": "Balsamic, Fruit, Geranium, Herb, Must", "odor": "pleasant@terpene odor", "taste": "sweet, citrus", "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3", "volume3d": "130.9", "fooddb_flavor_profile": "peppery@spice@balsamic@must@balsam@terpene@spicy@plastic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB017400", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peppery@spice@balsamic@must@balsam@terpene@spicy@plastic"}, {"pubchem_id": 18686, "iupac_name": "ethyl cyclohexanecarboxylate", "common_name": "Ethyl cyclohexanecarboxylate", "smile": "CCOC(=O)C1CCCCC1", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 126.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "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": "3289-28-9", "fema_number": "3544", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3", "volume3d": "129.1", "fooddb_flavor_profile": "winey@fruit@fruity@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011176", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "winey@fruit@fruity@cheese"}, {"pubchem_id": 6654, "iupac_name": "4,6,6-trimethylbicyclo[3.1.1]hept-3-ene", "common_name": "Alpha-Pinene", "smile": "CC1=CCC2CC1C2(C)C", "molecular_weight": 136.238, "hbd_count": 0, "hba_count": 0, "num_rotatablebonds": 0, "complexity": 186.0, "topological_polor_surfacearea": 0.0, "monoisotopic_mass": 136.125, "exact_mass": 136.125, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 2, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 2, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "80-56-8@67762-73-6@25766-18-1@2437-95-8@7785-70-8", "fema_number": "2902", "fema_flavor_profile": "Cedarwood, Pine, Sharp", "odor": "characteristic odor of pine@odor of turpentine", "taste": null, "functional_groups": "alkene", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "volume3d": "119.2", "fooddb_flavor_profile": "harsh@turpentine@minty@fresh@earthy@sweet@woody@terpene@pine@camphor", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013765", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "harsh@turpentine@minty@fresh@earthy@sweet@woody@terpene@pine@camphor"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 1, "supersweetdb_id": null, "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": 10882, "iupac_name": "ethyl pentanoate", "common_name": "Ethyl pentanoate", "smile": "CCCCC(=O)OCC", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 79.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "539-82-2", "fema_number": "2462", "fema_flavor_profile": "Apple, Dry Fish, Herb, Nut, Yeast", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3", "volume3d": "112.7", "fooddb_flavor_profile": "yeast@apple@pineapple@fruit@sweet@fruity@tropical@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB020019", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "yeast@apple@pineapple@fruit@sweet@fruity@tropical@green"}, {"pubchem_id": 10885, "iupac_name": "2-methylpropyl butanoate", "common_name": "Isobutyl butyrate", "smile": "CCCC(=O)OCC(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": "2.3", "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": "539-90-2", "fema_number": "2187", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3", "volume3d": "125.0", "fooddb_flavor_profile": "apple@berry@pineapple@sweet@rum@fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012447", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@berry@pineapple@sweet@rum@fruity"}, {"pubchem_id": 31276, "iupac_name": "3-methylbutyl acetate", "common_name": "Isoamyl Acetate", "smile": "CC(C)CCOC(=O)C", "molecular_weight": 130.187, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 86.9, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "123-92-2", "fema_number": "2055", "fema_flavor_profile": "Apple, Banana, Glue, Pear", "odor": "pear-like odor@fruity, banana, sweet, fragrant, powerful odor@at room temperature, the low molecular- weight ester isoamyl acetate (iaa)... is a liquid with an intense, but pleasant banana-like odor.@sweet fruity smell", "taste": "bittersweet taste reminiscent of pear ... taste characteristics at 30 ppm: sweet fruity, banana-like with a green ripe nuance.@slight apple taste", "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3", "volume3d": "111.8", "fooddb_flavor_profile": "solvent@bitter@banana@sweet@fruity", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "736", "fooddb_id": "FDB008132", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "bitter@solvent@banana@fruity@sweet"}, {"pubchem_id": 8194, "iupac_name": "dodecanal", "common_name": "Dodecanal", "smile": "CCCCCCCCCCCC=O", "molecular_weight": 184.323, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 10, "complexity": 99.3, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 184.183, "exact_mass": 184.183, "xlogp": "4.9", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "112-54-9", "fema_number": "2615", "fema_flavor_profile": "Citrus, Fat, Lily", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3", "volume3d": "169.3", "fooddb_flavor_profile": "citrus@fat@waxy@floral@lily@aldehydic@soapy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012137", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "citrus@fat@waxy@floral@lily@aldehydic@soapy@green"}, {"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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 31225, "iupac_name": "2-phenylethyl propanoate", "common_name": "2-Phenylethyl propionate", "smile": "CCC(=O)OCCC1=CC=CC=C1", "molecular_weight": 178.231, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 5, "complexity": 148.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 178.099, "exact_mass": 178.099, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "122-70-3", "fema_number": "2867", "fema_flavor_profile": "Floral", "odor": "flower fruit odor", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3", "volume3d": "149.7", "fooddb_flavor_profile": "red rose@floral@fruity@balsam@honey@styrax", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013618", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "red rose@floral@fruity@balsam@honey@styrax"}, {"pubchem_id": 7755, "iupac_name": "3-methylpentanoic acid", "common_name": "3-Methylvaleric acid", "smile": "CCC(C)CC(=O)O", "molecular_weight": 116.16, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 78.6, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 116.084, "exact_mass": 116.084, "xlogp": "1.6", "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": "105-43-1", "fema_number": "3437", "fema_flavor_profile": "Savory", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "volume3d": "98.5", "fooddb_flavor_profile": "cheesy@sweaty@acidic@sharp@animal@fruity@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011927", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cheesy@sweaty@acidic@sharp@animal@fruity@green"}, {"pubchem_id": 229377, "iupac_name": "propyl heptanoate", "common_name": "Propyl heptanoate", "smile": "CCCCCCC(=O)OCCC", "molecular_weight": 172.268, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 8, "complexity": 110.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 172.146, "exact_mass": 172.146, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "7778-87-2", "fema_number": "2948", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3", "volume3d": "151.6", "fooddb_flavor_profile": "apple@pineapple@wine@grape@ripe@strawberry@sweet@fruity@pear@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012866", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "apple@pineapple@wine@grape@ripe@strawberry@sweet@fruity@pear@green"}, {"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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 7144, "iupac_name": "2-methoxy-4-methylphenol", "common_name": "2-Methoxy-4-Methylphenol", "smile": "CC1=CC(=C(C=C1)O)OC", "molecular_weight": 138.166, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 103.0, "topological_polor_surfacearea": 29.5, "monoisotopic_mass": 138.068, "exact_mass": 138.068, "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": "93-51-6", "fema_number": "2671", "fema_flavor_profile": "Phenol", "odor": null, "taste": null, "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@ether@alkyl aryl ether@aromatic compound", "inchi": "InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3", "volume3d": "112.8", "fooddb_flavor_profile": "carnation@spice@vanilla@bacon@clove@smoky@medical@leather@bitter@mesquite@medicinal@phenolic", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "755", "fooddb_id": "FDB008862", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "phenolic@clove@leather@smoky@bacon@medical@mesquite@carnation@medicinal@bitter@vanilla@spice"}, {"pubchem_id": 7749, "iupac_name": "ethyl propanoate", "common_name": "Ethyl Propionate", "smile": "CCC(=O)OCC", "molecular_weight": 102.133, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 3, "complexity": 59.1, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "105-37-3", "fema_number": "2456", "fema_flavor_profile": "Apple, Pineapple, Rum, Strawberry", "odor": "reminiscent of rum & pineapple@fruity odor@odor of pineapple@butter- or rum-like", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester", "inchi": "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3", "volume3d": "86.7", "fooddb_flavor_profile": "pineapple@grape@fruit@sweet@rum@fruity@juicy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB001366", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "pineapple@grape@fruit@sweet@rum@fruity@juicy"}, {"pubchem_id": 126, "iupac_name": "4-hydroxybenzaldehyde", "common_name": "4-hydroxybenzaldehyde", "smile": "C1=CC(=CC=C1C=O)O", "molecular_weight": 122.123, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 1, "complexity": 93.1, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 122.037, "exact_mass": 122.037, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "65581-83-1@123-08-0@26099-71-8", "fema_number": "3984", "fema_flavor_profile": "Roast", "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H", "volume3d": "98.5", "fooddb_flavor_profile": "woody@sweet@balsam@nutty@almond", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010504", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "woody@sweet@balsam@nutty@almond"}, {"pubchem_id": 263, "iupac_name": "butan-1-ol", "common_name": "1-butanol", "smile": "CCCCO", "molecular_weight": 74.123, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 13.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 74.073, "exact_mass": 74.073, "xlogp": "0.9", "charge": 0, "heavy_atom_count": 5, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "5593-70-4@71-36-3@35296-72-1@14254-05-8", "fema_number": "2178", "fema_flavor_profile": "Fruit", "odor": "harsh fusel odor with banana@odor similar to amyl alcohol@rancid, sweet@strong characteristic, mildly alcoholic odor", "taste": "banana, fusel taste@dry, burning taste@5.00x10-1 ppm (taste detection in water, gas chromatically pure)", "functional_groups": "hydroxy compound@alcohol@primary alcohol", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", "volume3d": "67.4", "fooddb_flavor_profile": "oil@vanilla@fruit@fusel@sweet@balsam@medicine@medicinal", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012614", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "oil@vanilla@fruit@fusel@sweet@balsam@medicine@medicinal"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 31242, "iupac_name": "4-ethylphenol", "common_name": "4-Ethylphenol", "smile": "CCC1=CC=C(C=C1)O", "molecular_weight": 122.167, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 72.6, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 122.073, "exact_mass": 122.073, "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": "123-07-9@29471-88-3", "fema_number": "3156", "fema_flavor_profile": "Leather, Phenol, Spice, Stable", "odor": "powerful woody-phenolic, yet somewhat sweet@medicinal, phenolic", "taste": "sweet smokey", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3", "volume3d": "105.0", "fooddb_flavor_profile": "smoke@castoreum@spice@alcohol@guaiacol@phenol@medicinal@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000358", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "smoke@castoreum@spice@alcohol@guaiacol@phenol@medicinal@phenolic"}, {"pubchem_id": 7710, "iupac_name": "5-pentyloxolan-2-one", "common_name": "gamma-Nonanolactone", "smile": "CCCCCC1CCC(=O)O1", "molecular_weight": 156.225, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 132.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 156.115, "exact_mass": 156.115, "xlogp": "2.2", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "104-61-0@57084-16-9", "fema_number": "2781", "fema_flavor_profile": null, "odor": "strong odor reminiscent of coconut", "taste": "taste characteristics at 10 ppm: coconut, creamy, waxy with fatty milky notes", "functional_groups": "carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3", "volume3d": "132.7", "fooddb_flavor_profile": "peach@coconut@waxy@oily@creamy@sweet@buttery", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008395", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "peach@coconut@waxy@oily@creamy@sweet@buttery"}, {"pubchem_id": 8314, "iupac_name": "2-methylbutanoic acid", "common_name": "2-Methylbutanoic acid", "smile": "CCC(C)C(=O)O", "molecular_weight": 102.133, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 68.5, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 102.068, "exact_mass": 102.068, "xlogp": "1.2", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "600-07-7@9062-04-8@116-53-0", "fema_number": "2695", "fema_flavor_profile": "Butter, Cheese, Fermented, Sour", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)", "volume3d": "85.3", "fooddb_flavor_profile": "sour@sweat@acid@strawberry@roquefort cheese@pungent@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008135", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "sour@sweat@acid@strawberry@roquefort cheese@pungent@cheese"}, {"pubchem_id": 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": null, "taste": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": null, "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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 60979, "iupac_name": "ethyl 4-methoxybenzoate", "common_name": "Ethyl 4-methoxybenzoate", "smile": "CCOC(=O)C1=CC=C(C=C1)OC", "molecular_weight": 180.203, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 4, "complexity": 160.0, "topological_polor_surfacearea": 35.5, "monoisotopic_mass": 180.079, "exact_mass": 180.079, "xlogp": "2.8", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "94-30-4", "fema_number": "2420", "fema_flavor_profile": "Anise, Fennel", "odor": null, "taste": null, "functional_groups": "ether@alkyl aryl ether@carboxylic acid derivative@carboxylic acid ester@aromatic compound", "inchi": "InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3", "volume3d": "145.5", "fooddb_flavor_profile": "aniseed@anise@fruity@balsam@tarragon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010589", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "aniseed@anise@fruity@balsam@tarragon"}, {"pubchem_id": 637758, "iupac_name": "ethyl (E)-3-phenylprop-2-enoate", "common_name": "Ethyl Cinnamate", "smile": "CCOC(=O)C=CC1=CC=CC=C1", "molecular_weight": 176.215, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 179.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 176.084, "exact_mass": 176.084, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 13, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "103-36-6@4192-77-2", "fema_number": "2430", "fema_flavor_profile": "Balsamic, Cinnamon, Floral, Fruit, Honey", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene@aromatic compound", "inchi": "InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+", "volume3d": "148.7", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 6549, "iupac_name": "3,7-dimethylocta-1,6-dien-3-ol", "common_name": "Linalool", "smile": "CC(=CCCC(C)(C=C)O)C", "molecular_weight": 154.253, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 154.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 154.136, "exact_mass": 154.136, "xlogp": "2.7", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "22564-99-4@78-70-6", "fema_number": "2635", "fema_flavor_profile": "Coriander, Floral, Lavender, Lemon, Rose", "odor": "odor similar to that of bergamot oil and french lavender@typical floral odor free from camphoraceous and terpenic notes@floral, spicy, wood odor@flowery-fresh odor and reminiscent of lily of the valley", "taste": "taste characteristics at 30 ppm: floral, woody, sweet with a green, spicy tropical nuance@flavor characteristics: light, floral@spicy, citrus taste", "functional_groups": "hydroxy compound@alcohol@tertiary alcohol@alkene", "inchi": "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3", "volume3d": "139.5", "fooddb_flavor_profile": "lemon@citrus@orange@floral@sweet@woody@blueberry@bois de rose@lavender@flower@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014940", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lemon@citrus@orange@floral@sweet@woody@blueberry@bois de rose@lavender@flower@green"}, {"pubchem_id": 8158, "iupac_name": "nonanoic acid", "common_name": "Nonanoic Acid", "smile": "CCCCCCCCC(=O)O", "molecular_weight": 158.241, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 99.7, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 158.131, "exact_mass": 158.131, "xlogp": "3.5", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "68937-75-7@67762-36-1@112-05-0", "fema_number": "2784", "fema_flavor_profile": "Fat, Green, Sour", "odor": "fatty odor@coconut aroma@slight odor", "taste": "unpleasant taste@excellent coconut taste", "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)", "volume3d": "138.3", "fooddb_flavor_profile": "cultured dairy@fat@waxy@green@dirty@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003306", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cultured dairy@fat@waxy@green@dirty@cheese"}, {"pubchem_id": 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": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "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": 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": null, "taste": null, "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": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 31234, "iupac_name": "3-phenylpropan-1-ol", "common_name": "3-Phenylpropan-1-ol", "smile": "C1=CC=C(C=C1)CCCO", "molecular_weight": 136.194, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 74.8, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 136.089, "exact_mass": 136.089, "xlogp": "1.9", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1335-12-2@122-97-4@93842-54-7", "fema_number": "2885", "fema_flavor_profile": "Arise, Cinnamon, Fruit", "odor": "floral odor@blossomy-balsamic odor, slightly reminiscent of hyacinths@sweet, hyacinth-mignonette odor", "taste": "sweet and pungent taste suggestive of apricot@spicy, cinnamon, balsamic, fruity, winey and honey-like with floral nuances", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2", "volume3d": "118.1", "fooddb_flavor_profile": "mignonette@cinnamyl@fruit@sweet@anise@balsam@hyacinth@spicy@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB012188", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mignonette@cinnamyl@fruit@sweet@anise@balsam@hyacinth@spicy@cinnamon"}]}