{"entity_id": 312, "category": "plant", "category_readable": "Plant", "entity_alias": "tobacco", "entity_alias_basket": "tobacco, tobacco-burley, tobacco-leafoil, tobacco-oriental, tobacco-virginia", "entity_alias_readable": "Tobacco", "entity_alias_synonyms": "Tobacco", "entity_alias_url": "https://en.wikipedia.org/wiki/Tobacco", "natural_source_name": "Nicotiana", "natural_source_url": "https://en.wikipedia.org/wiki/Nicotiana", "molecules": [{"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": 20653, "iupac_name": "2-methylhexanoic acid", "common_name": "2-Methylhexanoic Acid", "smile": "CCCCC(C)C(=O)O", "molecular_weight": 130.187, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 88.9, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 130.099, "exact_mass": 130.099, "xlogp": "2.3", "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": "4536-23-6@104490-70-2", "fema_number": "3191", "fema_flavor_profile": "Dairy", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)", "volume3d": "111.8", "fooddb_flavor_profile": "lard@oily@fatty@fruity@cheese", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008224", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lard@oily@fatty@fruity@cheese"}, {"pubchem_id": 551084, "iupac_name": "2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one", "common_name": "4883-60-7", "smile": "CC1=C(C(=O)CC(C1)(C)C)O", "molecular_weight": 154.209, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 0, "complexity": 224.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 154.099, "exact_mass": 154.099, "xlogp": "1.5", "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": "4883-60-7", "fema_number": "3459", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@enol", "inchi": "InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3", "volume3d": "126.5", "fooddb_flavor_profile": "tobacco@powdery@phenolic@woody@clean@nutty@spicy@dry", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB015097", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "tobacco@powdery@phenolic@woody@clean@nutty@spicy@dry"}, {"pubchem_id": 5283321, "iupac_name": "(2E,4E)-hepta-2,4-dienal", "common_name": "trans,trans-2,4-Heptadienal", "smile": "CCC=CC=CC=O", "molecular_weight": 110.156, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 101.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 110.073, "exact_mass": 110.073, "xlogp": "1.6", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 2, "defined_bond_stereocenter_count": 2, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "4313-03-5@5910-85-0", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+", "volume3d": "100.5", "fooddb_flavor_profile": "hazelnut@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008347", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hazelnut@cinnamon"}, {"pubchem_id": 6548, "iupac_name": "3,7-dimethyloctan-3-ol", "common_name": "Tetrahydrolinalool", "smile": "CCC(C)(CCCC(C)C)O", "molecular_weight": 158.285, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 5, "complexity": 99.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 158.167, "exact_mass": 158.167, "xlogp": "3.3", "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": "57706-88-4@78-69-3", "fema_number": "3060", "fema_flavor_profile": "Green", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@tertiary alcohol", "inchi": "InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3", "volume3d": "143.5", "fooddb_flavor_profile": "lilac@floral@oily@lily@woody@tea@bois de rose", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013906", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "lilac@floral@oily@lily@woody@tea@bois de rose"}, {"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": 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": 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": 6544, "iupac_name": "3,5,5-trimethylcyclohex-2-en-1-one", "common_name": "Isophorone", "smile": "CC1=CC(=O)CC(C1)(C)C", "molecular_weight": 138.21, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 187.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 138.104, "exact_mass": 138.104, "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": "78-59-1", "fema_number": "3553", "fema_flavor_profile": "Cedarwood, Spice", "odor": "peppermint-like odor@camphor-like", "taste": null, "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3", "volume3d": "118.3", "fooddb_flavor_profile": "cooling@tobacco@cedarwood@leather@musty@woody@sweet@fruity@camphoraceous@camphor@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003216", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "cooling@tobacco@cedarwood@leather@musty@woody@sweet@fruity@camphoraceous@camphor@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": 6184, "iupac_name": "hexanal", "common_name": "Hexanal", "smile": "CCCCCC=O", "molecular_weight": 100.161, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 4, "complexity": 41.4, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 100.089, "exact_mass": 100.089, "xlogp": "1.8", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "66-25-1", "fema_number": "2557", "fema_flavor_profile": "Apple, Fat, Fresh, Green, Oil", "odor": "characteristic fruity odor (on dilution)@strong, green grass odor@sharp, aldehyde odor", "taste": "characeteristic fruity taste (on dilution)@green, woody, vegetative, apple, grassy, citrus and orange with a fresh lingering aftertaste", "functional_groups": "carbonyl compound@aldehyde", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", "volume3d": "91.4", "fooddb_flavor_profile": "leafy@grass@sweaty@tallow@fat@fresh@fatty@fruity@aldehydic@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008068", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@grass@sweaty@tallow@fat@fresh@fatty@fruity@aldehydic@green"}, {"pubchem_id": 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": 8438, "iupac_name": "1,3-benzodioxole-5-carbaldehyde", "common_name": "Piperonal", "smile": "C1OC2=C(O1)C=C(C=C2)C=O", "molecular_weight": 150.133, "hbd_count": 0, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 157.0, "topological_polor_surfacearea": 35.5, "monoisotopic_mass": 150.032, "exact_mass": 150.032, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "120-57-0", "fema_number": "2911", "fema_flavor_profile": "Anise", "odor": "floral odor", "taste": "bittersweet taste", "functional_groups": "carbonyl compound@aldehyde@acetal@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2", "volume3d": "113.5", "fooddb_flavor_profile": "coconut@powdery@vanilla@heliotrope@bitter@sweet@violet@flower", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "765", "fooddb_id": "FDB010553", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "coconut@heliotrope@powdery@sweet@vanilla@flower@violet@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": 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": 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": 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": 5366077, "iupac_name": "(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one", "common_name": "alpha-Damascone", "smile": "CC=CC(=O)C1C(=CCCC1(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": "3.2", "charge": 0, "heavy_atom_count": 14, "atom_stereo_count": 1, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 1, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "43052-87-5@24720-09-0", "fema_number": "4088@3659", "fema_flavor_profile": "Floral@Fruit", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+", "volume3d": "166.5", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}, {"pubchem_id": 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": 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": 10582, "iupac_name": "(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol", "common_name": "Myrtenol", "smile": "CC1(C2CC=C(C1C2)CO)C", "molecular_weight": 152.237, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 203.0, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 152.12, "exact_mass": 152.12, "xlogp": "1.6", "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": "111957-74-5@515-00-4@6712-78-3", "fema_number": "3439", "fema_flavor_profile": "Mint, Cool", "odor": null, "taste": null, "functional_groups": "hydroxy compound@alcohol@primary alcohol@alkene", "inchi": "InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3", "volume3d": "128.0", "fooddb_flavor_profile": "mint@medical@woody@sweet@balsam@pine", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB013759", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "mint@medical@woody@sweet@balsam@pine"}, {"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": 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": 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": 996, "iupac_name": "phenol", "common_name": "phenol", "smile": "C1=CC=C(C=C1)O", "molecular_weight": 94.113, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 46.1, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 94.042, "exact_mass": 94.042, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "63496-48-0@61788-41-8@73607-76-8@65996-83-0@108-95-2@84650-60-2@27073-41-2@68071-29-4", "fema_number": "3223", "fema_flavor_profile": null, "odor": "distinct aromatic, somewhat sickening sweet and acrid odor, discernable at 0.5 to 5 ppm@sweet, tarry odor@somewhat sickeningly sweet and acrid", "taste": "sharp, burning taste@when in very weak solution it has a sweetish taste.", "functional_groups": "hydroxy compound@phenol or hydroxyhetarene@aromatic compound", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", "volume3d": "79.5", "fooddb_flavor_profile": "phenol@plastic@rubber@phenolic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000893", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "phenol@plastic@rubber@phenolic"}, {"pubchem_id": 7047, "iupac_name": "quinoline", "common_name": "Quinoline", "smile": "C1=CC=C2C(=C1)C=CC=N2", "molecular_weight": 129.162, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 111.0, "topological_polor_surfacearea": 12.9, "monoisotopic_mass": 129.058, "exact_mass": 129.058, "xlogp": "2.0", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "91-22-5", "fema_number": null, "fema_flavor_profile": null, "odor": "penetrating odor, not as offensive as pyridine@unpleasant odor", "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H", "volume3d": "107.6", "fooddb_flavor_profile": "rubber@tobacco@medical@musty@earthy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB011854", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "rubber@tobacco@medical@musty@earthy"}, {"pubchem_id": 1616260, "iupac_name": "(Z)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one", "common_name": "23726-92-3", "smile": "CC=CC(=O)C1=C(CCCC1(C)C)C", "molecular_weight": 192.302, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 292.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 192.151, "exact_mass": 192.151, "xlogp": "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": "23726-92-3", "fema_number": null, "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene", "inchi": "InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5-", "volume3d": "166.1", "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": 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": 244, "iupac_name": "phenylmethanol", "common_name": "benzyl alcohol", "smile": "C1=CC=C(C=C1)CO", "molecular_weight": 108.14, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 55.4, "topological_polor_surfacearea": 20.2, "monoisotopic_mass": 108.058, "exact_mass": 108.058, "xlogp": "1.1", "charge": 0, "heavy_atom_count": 8, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "100-51-6", "fema_number": "2137", "fema_flavor_profile": "Boiled Cherries, Moss, Roasted Bread, Rose", "odor": "faint aromatic odor", "taste": "sharp burning taste", "functional_groups": "hydroxy compound@alcohol@primary alcohol@aromatic compound", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2", "volume3d": "92.4", "fooddb_flavor_profile": "berry@balsamic@rose@floral@walnut@sweet@cherry@phenolic@flower@grapefruit", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008745", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "berry@balsamic@rose@floral@walnut@sweet@cherry@phenolic@flower@grapefruit"}, {"pubchem_id": 60995, "iupac_name": "2,2-dimethoxyethylbenzene", "common_name": "(2,2-Dimethoxyethyl)benzene", "smile": "COC(CC1=CC=CC=C1)OC", "molecular_weight": 166.22, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 104.0, "topological_polor_surfacearea": 18.5, "monoisotopic_mass": 166.099, "exact_mass": 166.099, "xlogp": "2.1", "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": "101-48-4", "fema_number": "2876", "fema_flavor_profile": "Floral", "odor": null, "taste": null, "functional_groups": "acetal@aromatic compound", "inchi": "InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3", "volume3d": "139.1", "fooddb_flavor_profile": "foliage@bitter@floral@earthy@hyacinth@mushroom@rosy@green", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "781", "fooddb_id": "FDB010556", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "hyacinth@mushroom@earthy@green@rosy@foliage@floral@bitter"}, {"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": 1060, "iupac_name": "2-oxopropanoic acid", "common_name": "Pyruvic acid", "smile": "CC(=O)C(=O)O", "molecular_weight": 88.062, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 1, "complexity": 84.0, "topological_polor_surfacearea": 54.4, "monoisotopic_mass": 88.016, "exact_mass": 88.016, "xlogp": "-0.3", "charge": 0, "heavy_atom_count": 6, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "127-17-3", "fema_number": "2970", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@carboxylic acid derivative@carboxylic acid", "inchi": "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)", "volume3d": "65.9", "fooddb_flavor_profile": "acetic@sour@sharp@caramellic", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008293", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "acetic@sour@sharp@caramellic"}, {"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": 14079, "iupac_name": "1-(1H-pyrrol-2-yl)ethanone", "common_name": "2-Acetylpyrrole", "smile": "CC(=O)C1=CC=CN1", "molecular_weight": 109.128, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 101.0, "topological_polor_surfacearea": 32.9, "monoisotopic_mass": 109.053, "exact_mass": 109.053, "xlogp": "0.9", "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": "1072-83-9", "fema_number": "3202", "fema_flavor_profile": "Bread, Cocoa, Hazelnut, Licorice, Walnut", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3", "volume3d": "90.1", "fooddb_flavor_profile": "nut@licorice@coumarin@bread@musty@nutty@walnut", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB014664", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "nut@licorice@coumarin@bread@musty@nutty@walnut"}, {"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": 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": 10823, "iupac_name": "3-ethylpyridine", "common_name": "3-Ethylpyridine", "smile": "CCC1=CN=CC=C1", "molecular_weight": 107.156, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 1, "complexity": 61.4, "topological_polor_surfacearea": 12.9, "monoisotopic_mass": 107.073, "exact_mass": 107.073, "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": "536-78-7", "fema_number": "3394", "fema_flavor_profile": "Nuts", "odor": null, "taste": null, "functional_groups": "aromatic compound@heterocyclic compound", "inchi": "InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3", "volume3d": "93.2", "fooddb_flavor_profile": "caramel@citrus@tobacco@wine_like@smoky@vegetable@leather@oakmoss@fatty@floral@musty@woody@earthy@fruity@peanut@herbaceous@nutty@meaty@spicy@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB000930", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "caramel@citrus@tobacco@wine_like@smoky@vegetable@leather@oakmoss@fatty@floral@musty@woody@earthy@fruity@peanut@herbaceous@nutty@meaty@spicy@green"}, {"pubchem_id": 62835, "iupac_name": "4-hydroxy-2,3-dimethyl-2H-furan-5-one", "common_name": "28664-35-9", "smile": "CC1C(=C(C(=O)O1)O)C", "molecular_weight": 128.127, "hbd_count": 1, "hba_count": 3, "num_rotatablebonds": 0, "complexity": 181.0, "topological_polor_surfacearea": 46.5, "monoisotopic_mass": 128.047, "exact_mass": 128.047, "xlogp": "0.4", "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": "28664-35-9", "fema_number": "3634", "fema_flavor_profile": "Cotton Candy, Curry, Maple, Savory, Spice", "odor": null, "taste": null, "functional_groups": "enol@carboxylic acid derivative@carboxylic acid ester@lactone@heterocyclic compound", "inchi": "InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3", "volume3d": "99.3", "fooddb_flavor_profile": "maple@caramel@cotton candy@tobacco@spice@burnt@smoky@fennel@coffee@sugar@extremely sweet@celery@strong@seedy", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB003360", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "maple@caramel@cotton candy@tobacco@spice@burnt@smoky@fennel@coffee@sugar@extremely sweet@celery@strong@seedy"}, {"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": 999, "iupac_name": "2-phenylacetic acid", "common_name": "Phenylacetic Acid", "smile": "C1=CC=C(C=C1)CC(=O)O", "molecular_weight": 136.15, "hbd_count": 1, "hba_count": 2, "num_rotatablebonds": 2, "complexity": 114.0, "topological_polor_surfacearea": 37.3, "monoisotopic_mass": 136.052, "exact_mass": 136.052, "xlogp": "1.4", "charge": 0, "heavy_atom_count": 10, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 0, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "103-82-2", "fema_number": "2878", "fema_flavor_profile": "Caramel, Floral, Flower, Honey", "odor": "floral odor@has a sweet honey-like odor when diluted@the odor of the concentrated solution is suffocating and unpleasant.", "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid@aromatic compound", "inchi": "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)", "volume3d": "111.0", "fooddb_flavor_profile": "honeysuckle@sour@waxy@floral@sweet@honey@civet@flower", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB010558", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "honeysuckle@sour@waxy@floral@sweet@honey@civet@flower"}, {"pubchem_id": 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": 8082, "iupac_name": "piperidine", "common_name": "Piperidine", "smile": "C1CCNCC1", "molecular_weight": 85.15, "hbd_count": 1, "hba_count": 1, "num_rotatablebonds": 0, "complexity": 30.9, "topological_polor_surfacearea": 12.0, "monoisotopic_mass": 85.089, "exact_mass": 85.089, "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": "110-89-4", "fema_number": "2908", "fema_flavor_profile": "Floral", "odor": "amine-like odor@heavy, sweet, floral, animal odor@odor of pepper", "taste": "burning peppery taste", "functional_groups": "amine@secondary amine@secondary aliphatic amine (dialkylamine)@heterocyclic compound", "inchi": "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2", "volume3d": "71.1", "fooddb_flavor_profile": "bitter@animal@floral@sweet@heavy", "super_sweet": null, "bitter": 1, "supersweetdb_id": null, "bitterdb_id": "667", "fooddb_id": "FDB012644", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "floral@sweet@heavy@bitter@animal"}, {"pubchem_id": 637759, "iupac_name": "(E)-4-phenylbut-3-en-2-one", "common_name": "Benzalacetone", "smile": "CC(=O)C=CC1=CC=CC=C1", "molecular_weight": 146.189, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 2, "complexity": 152.0, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 146.073, "exact_mass": 146.073, "xlogp": "2.1", "charge": 0, "heavy_atom_count": 11, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1896-62-4@122-57-6", "fema_number": "2881", "fema_flavor_profile": "Creamy, Floral, Pungent", "odor": null, "taste": null, "functional_groups": "carbonyl compound@ketone@alkene@aromatic compound", "inchi": "InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+", "volume3d": "127.5", "fooddb_flavor_profile": "butter@spice@vanilla@jam@floral@creamy@anise@sweet@balsam@cherry@rhubarb@almond@cinnamon", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008255", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "butter@spice@vanilla@jam@floral@creamy@anise@sweet@balsam@cherry@rhubarb@almond@cinnamon"}, {"pubchem_id": 5362782, "iupac_name": "methyl (E)-hex-3-enoate", "common_name": "3-Hexenoic acid, methyl ester", "smile": "CCC=CCC(=O)OC", "molecular_weight": 128.171, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 4, "complexity": 106.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 128.084, "exact_mass": 128.084, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 9, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "13894-61-6@2396-78-3", "fema_number": "3364", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+", "volume3d": "110.6", "fooddb_flavor_profile": "earthy@sweet@slightly fruity", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008095", "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "earthy@sweet@slightly fruity"}, {"pubchem_id": 5281168, "iupac_name": "(E)-hex-2-enal", "common_name": "trans-2-Hexenal", "smile": "CCCC=CC=O", "molecular_weight": 98.145, "hbd_count": 0, "hba_count": 1, "num_rotatablebonds": 3, "complexity": 64.6, "topological_polor_surfacearea": 17.1, "monoisotopic_mass": 98.073, "exact_mass": 98.073, "xlogp": "1.5", "charge": 0, "heavy_atom_count": 7, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 1, "undefined_bond_stereocenter_count": 0, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "6728-26-3@505-57-7", "fema_number": "2560", "fema_flavor_profile": null, "odor": null, "taste": null, "functional_groups": "carbonyl compound@aldehyde@alkene", "inchi": "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+", "volume3d": "89.6", "fooddb_flavor_profile": "leafy@apple@cheesy@vegetable@fat@banana@rancid@fatty@sweet@plum@fruity@aldehydic@almond@green", "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": "FDB008081", "flavornet_id": 1, "fenoroli_and_os": 1, "natural": 1, "unknown_natural": 0, "synthetic": 0, "flavor_profile": "leafy@apple@cheesy@vegetable@fat@banana@rancid@fatty@sweet@plum@fruity@aldehydic@almond@green"}]}