JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-HEXANONE
SMILES: O=C(CCC)CC
InChIKey: PFCHFHIRKBAQGU-UHFFFAOYSA-N
Synonyms: 3-HEXANONE, Hexan-3-one, 589-38-8, Ethyl propyl ketone, 3-Oxohexane, Aethylpropylketon, FEMA No. 3290, DTXSID2021608, P601A79G79, DTXCID501608, CHEBI:89891, RefChem:502156, 209-645-4, Ethyl n-propyl ketone, MFCD00009402, 63072-44-6, 3-Hexanone, analytical standard, 3-Hexanone (natural), Aethylpropylketon [German], BRN 1738025, EINECS 209-645-4, PENTANONE, METHYL-, UNII-P601A79G79, Hexanone-(3), 3-Hexanone, 98%, 3-Hexanone, >=97%, n-C3H7COC2H5, 3-HEXANONE [FHFI], 4-01-00-03301 (Beilstein Handbook Reference), SCHEMBL107318, SCHEMBL126793, SCHEMBL126992, SCHEMBL128553, SCHEMBL131716, SCHEMBL2784407, SCHEMBL7198148, SCHEMBL9021248, SCHEMBL9021643, SCHEMBL9021680, CHEMBL3184187, SCHEMBL11404884, SCHEMBL18335390, Tox21_201119, LMFA12000049, SBB061496, AKOS009158136, EBC-627205, MSK169230-1000A, NCGC00248927-01, NCGC00258671-01, CAS-589-38-8, LS-13175, DB-053289, H0115, NS00012458, ST51047499, D90801, EN300-107420, 3-Hexanone Solution in Acetonitrile, 1000ug/mL, Q223076, InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 123.00 to 124.00 °C. @ 760.00 mm Hg
melting_point: -55.5 °C
density: 0.812-0.818
solubility: 14.7 mg/mL
vapor_pressure: 13.9 [mmHg]
Descriptions:
pubchem: 3-hexanone is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as an insect attractant, a plant metabolite, a human xenobiotic metabolite, a bacterial xenobiotic metabolite and a human urinary metabolite. It derives from a hydride of a hexane.
chebi: A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Hexanone (ethyl propyl ketone) is an organic compound with the formula C6H12O. It is a ketone used as a solvent and as a chemical intermediate. It is highly flammable. It has roles as a human urinary metabolite, a human xenobiotic metabolite, an insect trap, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of hexane.
According to IFF, it was described as having sweet, fruity, waxy, grape organoleptic properties.
Compound: Hexylamine
SMILES: NCCCCCC
InChIKey: BMVXCPBXGZKUPN-UHFFFAOYSA-N
Synonyms: Hexylamine, 111-26-2, hexan-1-amine, 1-Aminohexane, n-Hexylamine, 1-HEXANAMINE, 1-Hexylamine, Mono-n-hexylamine, ENT 16554, CI4E002ZV8, DTXSID3021930, NSC-2590, CHEBI:5712, DTXCID801930, FEMA NO. 4243, RefChem:5885, 203-851-8, MFCD00008240, hexanamine, Hexyl amine, NSC 2590, EINECS 203-851-8, BRN 1731298, UNII-CI4E002ZV8, hexyl-amine, pentylmethanamine, AI3-16554, n-n-hexylamine, n-hexyl amine, hexane-1-amine, Hexyl amine-1, hexane, 1-amino-, Hexylamine, 99%, HEXYLAMINE [FHFI], EC 203-851-8, SCHEMBL15939, SCHEMBL49384, SCHEMBL80325, SCHEMBL80326, n-C6H13NH2, WLN: Z6, 4-04-00-00709 (Beilstein Handbook Reference), SCHEMBL229562, SCHEMBL258214, SCHEMBL458959, SCHEMBL996690, Hexylamine, analytical standard, SCHEMBL1882800, SCHEMBL2955357, SCHEMBL3692799, SCHEMBL6942629, SCHEMBL8642976, CHEMBL1320720, HSDB 8444, NSC2590, Tox21_200036, BBL011106, MSK158286, SBB059984, STK802350, AKOS000119866, EBC-627338, Hexylamine, purum, >=98.0% (GC), NCGC00091816-01, NCGC00091816-02, NCGC00257590-01, 126038-70-8, BP-30167, BP-31178, CAS-111-26-2, VS-02837, H0134, NS00010838, ST45255362, EN300-19756, C08306, F094631, Q426238, F2191-0288, InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H
Theoretical properties:
molecular_formula: C6H15N
molecular_weight: 101.19 g/mol
exact_mass: 101.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 7
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Water-white liquid
color: Water-white liquid
odor: Fishy aroma
boiling_point: 132 °C
melting_point: -21 °C
density: 0.7660 g/cu cm at 20 °C
solubility: In water, 12,000 mg/L at 20-25 °C
flash_point: 85 °F (NFPA, 2010)
vapor_pressure: 8.99 [mmHg]
Descriptions:
pubchem: 1-hexanamine is a 6-carbon primary aliphatic amine. It has a role as a metabolite. It is a conjugate base of a hexan-1-aminium.
chebi: A 6-carbon primary aliphatic amine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hexylamine or n-hexylamine is a chemical compound with the formula C6H15N or CH3(CH2)5NH2. This colorless liquid is one of the isomeric amines of hexane. At standard temperature and pressure, it has the ammonia/bleach odor common to amines and is soluble in almost all organic solvents.
SMILES: O1C2(C(C(CCC2)(C)C)=CC1\C(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C3=C(CCCC3(C)C)C)/C)/C)/C)\C)C
InChIKey: GFPJSSAOISEBQL-ALHZTZMFSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: C1(=C(CCCC1(C)C)C)/C=C/C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)/C
InChIKey: MICBIPJWKDDGNL-OEMQTARLSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C
InChIKey: CNYVJTJLUKKCGM-RGGGOQHISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carotenol having the structure of 1,2-dihydro-ψ,ψ-carotene with a hydroxy function at C-1.
Compound: 51352-88-6
SMILES: O=C(OC)c1cc(ccc1)CCN(Cc2ccccc2)C
InChIKey: IGJQEMHBYKNIQR-UHFFFAOYSA-N
Synonyms: 51352-88-6, DTXSID701045345, Methyl 3-(2-(methyl(phenylmethyl)amino)ethyl)benzoate, Methyl 3-[2-[methyl(phenylmethyl)amino]ethyl]benzoate, RefChem:1089377, DTXCID301527280, methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate, PRL-8-53 free base, BM2TE2XHK6, Methyl 3-(2-(benzyl(methyl)amino)ethyl)benzoate, m-(2-(Benzylmethylamino)ethyl)benzoic acid methyl ester, Benzoic acid, 3-(2-(methyl(phenylmethyl)amino)ethyl)-, methyl ester, UNII-BM2TE2XHK6, orb507424, BCA35288, PRL-8-53?, 3-(2-benzylmethylaminoethyl)benzoic acid methyl ester hydrochloride
Theoretical properties:
molecular_formula: C18H21NO2
molecular_weight: 283.4 g/mol
exact_mass: 283.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: PRL-8-53 is a nootropic substituted phenethylamine that has been shown to act as a hypermnesic drug in humans; it was first synthesized by medical chemistry professor Nikolaus Hansl at Creighton University in the 1970s as part of his work on amino ethyl meta benzoic acid esters.
SMILES: O=C1C=C[C@@H]2O[C@H]2C[C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H]([C@H](OC(=O)CC(C)C)[C@@](C4)(O)C)C)[C@@H]([C@H]3O)N(C)C)C)OC)OC(=O)C)C
InChIKey: FQVHOULQCKDUCY-QBSGDYLSSA-N
Theoretical properties:
molecular_formula: C42H67NO16
molecular_weight: 842.0 g/mol
exact_mass: 841.44598505 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 14
heavy_atom_count: 59
topological_polar_surface_area: 215 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3626-55-9
SMILES: O=C(O)C(c1ccccc1)(c2ccccc2)C(CN3CCOCC3)C
InChIKey: AWLNVHVUYACOMZ-UHFFFAOYSA-N
Synonyms: 3626-55-9, 4O5ZQW8AMM, 2-Methyl-3-morpholino-1,1-diphenylpropane-carboxylic acid, IDS-NM-007, 4-Morpholinebutanoic acid, beta-methyl-alpha,alpha-diphenyl, DTXSID401045346, beta-Methyl-alpha,alpha-diphenyl-4-morpholinebutanoic acid, RefChem:1079699, DTXCID901442050, Moramide intermediate, UNII-4O5ZQW8AMM, Moramide intermediate (1mg/ml in Acetonitrile), beta-Methyl-alpha,alpha-diphenyl-4-morpholinebutyric Acid; beta-Methyl-alpha,alpha-diphenyl-4-morpholinebutanoic Acid, Moramide - intermediate, 3-Methyl-4-(4-morpholinyl)-2,2-diphenylbutanoic acid, DEA No. 9802, SCHEMBL17028079, AWLNVHVUYACOMZ-UHFFFAOYSA-N, 4-Morpholinebutyric acid, .beta.-methyl-.alpha.,.alpha.-diphenyl-, C22688, Moramide Intermediate (1 mg/mL in Acetonitrile), Q12470028, M063000000, 3-Methyl-4-(4-morpholinyl)-2,2-diphenylbutanoic acid #, 4-MORPHOLINEBUTANOIC ACID, .BETA.-METHYL-.ALPHA.,.ALPHA.-DIPHENYL
Theoretical properties:
molecular_formula: C21H25NO3
molecular_weight: 339.4 g/mol
exact_mass: 339.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Moramide intermediate (β-Methyl-α,α-diphenyl-4-morpholinebutanoic acid, on INCB Yellow List as 2-methyl-3-morpholino-1,1-diphenylpropane carboxylic acid) is a moramide precursor scheduled by UN Single Convention on Narcotic Drugs.
In the United States, moramide intermediate is designated as a Schedule II controlled substance, and has an ACSCN of 9802.  The 2014 annual manufacturing quota was nil.
In Australia, moramide intermediate is listed as a Schedule 9 (Prohibited Substance)
Compound: 132296-20-9
SMILES: Oc1c(ccc(c1)C(CCCCC)(C)C)[C@@H]2C[C@H](O)CCC2
InChIKey: KQUGQXNYBWYGAI-DOTOQJQBSA-N
Synonyms: 132296-20-9, DU5BQ63J05, UNII-DU5BQ63J05, (C6)-Cp 47,497, 2-[(1S,3R)-3-HYDROXYCYCLOHEXYL]-5-(2-METHYLHEPTAN-2-YL)PHENOL, (C6)-CP-47497, 2-((1S,3R)-3-Hydroxycyclohexyl)-5-(1,1-dimethylhexyl)phenol, 70435-06-2, Phenol, 5-(1,1-dimethylhexyl)-2-((1S,3R)-3-hydroxycyclohexyl)-, Phenol, 5-(1,1-dimethylhexyl)-2-(3-hydroxycyclohexyl)-, (1S-cis)-, CP 47,497-C6-homolog, CP 47497-C6-homolog, 5-(1,1-Dimethylhexyl)-2-[(1S,3R)-3-hydroxycyclohexyl]phenol, SCHEMBL11163811, SCHEMBL29929468, BDBM84901, DTXSID101017338, PDSP2_000191, cis- 5-(1,1-Dimethylhexyl)-2-(3-hydroxycyclohexyl)phenol, cis-5-(1,1-dimethylhexyl)-2-(3-hydroxycyclohexyl)-phenol, (1r,3s)-3-[2-hydroxy-4-(1,1-dimethylhexyl)-phenyl]-cyclohexan-1-ol
Theoretical properties:
molecular_formula: C20H32O2
molecular_weight: 304.5 g/mol
exact_mass: 304.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: (C6)-CP 47,497 (CP 47,497 dimethylhexyl homologue) is a synthetic cannabinoid, a CP 47,497 homologue.
Its systematic name is 2-[(1S,3R)-3-hydroxycyclohexyl]-5-(1,1-dimethylhexyl)phenol.
Compound: Thujopsene
SMILES: C1(=CC[C@@]2(CCCC([C@@]32[C@H]1C3)(C)C)C)C
InChIKey: WXQGPFZDVCRBME-QEJZJMRPSA-N
Synonyms: Thujopsene, (-)-Thujopsene, 470-40-6, WIDDRENE, Thujopsene, (-)-, E116U47P7N, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene, CHEBI:9578, NSC-44707, Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa(j)naphthalene, RefChem:189805, CHEBI:61736, Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS-(1aalpha,4abeta,8aR*))-, 207-426-8, (-)-Thujopsen, cis-Thujopsene, Sesquichamene, (-)-Thujopsene (>85%), cis-(-)-Thujopsene, Thujopsen, UNII-E116U47P7N, (-)-widdrene, EINECS 207-426-8, NSC 44707, THUJOPSENE [MI], orb2299268, SCHEMBL5027015, WXQGPFZDVCRBME-QEJZJMRPSA-N, CYCLOPROPA(D)NAPHTHALENE, 1,1A,4,4A,5,6,7,8-OCTAHYDRO-2,4A,8,8-TETRAMETHYL-, (1AS-(1A.ALPHA.,4A.BETA.,8AR*))-, AKOS015914102, HY-W587878, LMPR0103860001, (-)-Thujopsene, >=97.0% (GC), FT171510, C09740, H59284, Q15269711, (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene, (1AS-(1aalpha,4abeta,8aR*))-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalene
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (-)-thujopsene is a thujopsene that has (S,S,S)-configuration. It has a role as a plant metabolite. It is an enantiomer of a (+)-thujopsene.
chebi: A thujopsene that has (<i>S</i>,<i>S</i>,<i>S</i>)-configuration.
wikipedia: Thujopsene is a natural chemical compound, classified as a sesquiterpene, with the molecular formula C15H24.
Thujopsene is found in the essential oil of a variety of conifers,  in particular Juniperus cedrus and Thujopsis dolabrata in which it comprises around 2.2% of the weight of the heartwood.
SMILES: O=C(OC/C=C(\CCC=C(C)C)/C)C
InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid.
chembl: NERYL ACETATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2,3-dihydroxysuccinohydrazide
SMILES: O=C(NN)C(O)C(O)C(=O)NN
InChIKey: MDJZGXRFYKPSIM-UHFFFAOYSA-N
Synonyms: 2,3-dihydroxysuccinohydrazide, 2,3-dihydroxybutanedihydrazide, 292644-27-0, NSC57884, MFCD00961762, Butanedioic acid, 2,3-dihydroxy-, dihydrazide, L-Tartaric dihydrazide, 1,4-di???butane-2,3-diol, C4H10N4O4, NSC-57884, SCHEMBL218910, CHEMBL1998486, ALBB-025698, 2,3-Dihydroxysuccinohydrazide, 95%, NSC243481, SBB072646, STL582581, AKOS006274015, NSC-243481, LS-08675, NCI60_004409, ST012533, NS00059284, H35254, Q15634251
Theoretical properties:
molecular_formula: C4H10N4O4
molecular_weight: 178.15 g/mol
exact_mass: 178.07020481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 151 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Truxillic acid
SMILES: O=C(O)C1C(c2ccccc2)C(C(=O)O)C1c3ccccc3
InChIKey: QWFRRFLKWRIKSZ-UHFFFAOYSA-N
Synonyms: Truxillic acid, 4462-95-7, 2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid, DTXSID20196252, RefChem:192344, DTXCID30118743, alpha-Truxillic Acid, 490-20-0, 2,4-Diphenylcyclobutane-1,3-dicarboxylic acid, Cocaic acid, Gratissimic acid, 2,4-Diphenyl-cyclobutane-1,3-dicarboxylic acid, CHEMBL4277988, 821BB4R21V, NSC-103001, rel-(1R,2R,3S,4S)-2,4-Diphenylcyclobutane-1,3-dicarboxylic acid, EINECS 224-724-3, Truxillic acid alpha-isomer, Truxillic acid, alpha-isomer, UNII-821BB4R21V, ?-Truxillic acid, Truxillic acid alpha-isomer [MI], ??-Truxillic acid, MFCD00157048, I+/--Truxillic acid, ChemDiv3_000069, TRUXILLIC ACID [MI], Oprea1_453209, CBDivE_013278, .ALPHA.-TRUXILLIC ACID, orb1710455, SCHEMBL3482620, SCHEMBL4560501, CHEMBL1098368, SCHEMBL15590565, SCHEMBL18674152, SCHEMBL20598122, SCHEMBL20614651, SCHEMBL21120223, DTXSID501316746, HMS1473D03, 2beta,4alpha-Diphenyl-1beta,3alpha-cyclobutanedicarboxylic acid, AAA49020, EAA46295, BDBM50468455, NSC103001, TRUXILLIC ACID .ALPHA.-ISOMER, AKOS001483772, AKOS040732416, CCG-103288, NSC 103001, TRUXILLIC ACID, .ALPHA.-ISOMER, 1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, (1alpha,2alpha,3beta,4beta)-, IDI1_019387, NCGC00172589-01, NCGC00172589-02, 1,3-diphenylcyclobutane-2,4-dicarboxylic, MS-24244, DB-005137, HY-114771, CS-0064284, NS00031446, ST50411187, G12429, T10291, AB01330753-02, 1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, 2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid #, AG-670/03144046, SR-01000078302, Q6172554, SR-01000078302-1, Q27269288, 2|A,4|A-Diphenyl-1|A,3|A-cyclobutanedicarboxylic acid, (1R,2R,3S,4S)-2,4-DIPHENYLCYCLOBUTANE-1,3-DICARBOXYLIC ACID, 1,3-CYCLOBUTANEDICARBOXYLIC ACID, 2,4-DIPHENYL-, (1.ALPHA.,2.ALPHA.,3.BETA.,4.BETA.)-, Truxillic acid, ChemDiv3_000069, Oprea1_453209, CBDivE_013278, OWH-BOR-BB-003, CID78213, EINECS 224-724-3, NSC103001, IDI1_019387, NCGC00172589-01, EC-000.1430, 2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid, 2,4-Diphenylcyclobutane-1,3-dicarboxylic acid, 1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, 4462-95-7, 490-20-0
Theoretical properties:
molecular_formula: C18H16O4
molecular_weight: 296.3 g/mol
exact_mass: 296.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Truxillic acids are any of several crystalline stereoisomeric cyclic dicarboxylic acids with the formula (C6H5C2H2(CO2H)2. They are colorless solids.  These compounds are obtained by the [2 + 2] photocycloadditions of cinnamic acid where the two trans alkenes react head-to-tail. The isolated stereoisomers are called truxillic acids.  The preparation of truxillic acids provided an early example of organic photochemistry.
SMILES: O=C(O[C@@H]1C(=C2C(C)(C)C(C1)[C@@H](OC(=O)C)[C@@H]3C(=C)[C@@H](OC(=O)C)CC[C@]3(C[C@@H]2OC(=O)C)C)C)[C@@H]([C@@H](O)C)C
InChIKey: ULHOQEOTAJVICR-MJNDUOCVSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Tetramethyluric acid
SMILES: O=c1n(c(=O)c2n(C)c(n(c2n1C)C)=O)C
InChIKey: QGDOQULISIQFHQ-UHFFFAOYSA-N
Synonyms: Tetramethyluric acid, 2309-49-1, theacrine, 1,3,7,9-Tetramethyluric acid, Temurin, Temorine, 1,3,7,9-tetramethylpurine-2,6,8-trione, Ba 2750, 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-, TeaCrine, Uric acid, 1,3,7,9-tetramethyl-, EJ939L81MY, NSC-8809, tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione, CHEBI:139388, DTXSID90177659, RefChem:412785, DTXCID00100150, 218-994-1, 1,3,7,9-tetraMethyl-1H-purine-2,6,8(3H,7H,9H)-trione, Tetramethyl uric acid, MFCD00042781, MLS002638067, 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione, Theacrin, NSC 8809, EINECS 218-994-1, AI3-52596, 1379-Tetramethyluric acid, 1,3,7,9-tetramethylurate, UNII-EJ939L81MY, 1,7,9-Tetramethyluric acid, CHEMBL143715, MEGxp0_001699, orb2939734, SCHEMBL2817943, Uric acid,3,7,9-tetramethyl-, ACon1_000549, NSC8809, 1,3,7, 9-Tetramethyluric acid, QGDOQULISIQFHQ-UHFFFAOYSA-N, AKOS027446341, DS-3244, s11881, NCGC00168972-01, SMR001547560, SY074330, DB-354170, HY-119575, CS-0069995, NS00048756, 1,3,7,9-TETRAMETHYLURIC ACID [WHO-DD], F054382, BRD-K97243111-001-01-9, Q12646548, 1,3,7,9-Tetramethyl-7,9-dihydro-3H-purine-2,6,8-trione, 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione #, 1H-Purine-2,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl-
Theoretical properties:
molecular_formula: C9H12N4O3
molecular_weight: 224.22 g/mol
exact_mass: 224.09094026 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 64.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 25 mg/mL at 20 °C
Descriptions:
pubchem: 1,3,7,9-tetramethyluric acid is an oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var. kucha) and exhibits anti-inflammatory and analgesic properties. It has a role as an analgesic, an anti-inflammatory agent, a plant metabolite and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione.
chebi: An oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (<em>Camellia assamica</em> var. kucha) and exhibits anti-inflammatory and analgesic properties.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetramethyluric acid may refer to:

Methylliberine (O2,1,7,9-tetramethyluric acid)
Theacrine (1,3,7,9-tetramethyluric acid)
Compound: DECINNAMOYLTAXININE J
SMILES: O=C(O[C@@H]1C2=C([C@@H](OC(=O)C)C[C@H](C2(C)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@H]1OC(=O)C)([C@@H](OC(=O)C)C[C@@H](C3=C)O)C)C)C
InChIKey: NTRHFSRAAXRZLC-FJANQRQLSA-N
Synonyms: DECINNAMOYLTAXININE J, 84652-33-5, [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate, ((1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo(9.3.1.03,8)pentadec-11-enyl) acetate, RefChem:131316, CHEMBL312298, orb1682822, DTXSID401336357, AKOS040761584, CS-0129711, Q15410898
Theoretical properties:
molecular_formula: C30H42O11
molecular_weight: 578.6 g/mol
exact_mass: 578.27271215 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 10
heavy_atom_count: 41
topological_polar_surface_area: 152 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DECINNAMOYLTAXININE J is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Decinnamoyltaxinine J is a taxane isolate derived from Taxus brevifolia.
Compound: Isoscutellarein
SMILES: O=c1c2c(oc(c1)-c3ccc(O)cc3)c(O)c(O)cc2O
InChIKey: NXHQVROAKYDSNW-UHFFFAOYSA-N
Synonyms: Isoscutellarein, 8-Hydroxyapigenin, 41440-05-5, 4',5,7,8-Tetrahydroxyflavone, 3WAC3UX5SC, 5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, CHEBI:6059, DTXSID20415172, iso-carthamidin, RefChem:923800, 4',5,7,8-tetrahydroxy-flavone, DTXCID10366023, (2S)-2,3-dihydro-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-, UNII-3WAC3UX5SC, SCHEMBL476215, orb1684130, CHEMBL1093284, SCHEMBL29435853, HY-N8363, LMPK12111361, AKOS040760785, FI76405, AC-34596, TS-10131, CS-0143570, Q15426253
Theoretical properties:
molecular_formula: C15H10O6
molecular_weight: 286.24 g/mol
exact_mass: 286.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isoscutellarein is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It is functionally related to an apigenin.
chebi: A tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoscutellarein is a flavone  found in Cupuaçu (Theobroma grandiflorum) and in the liverwort Marchantia berteroana.
Theograndin I is a sulfated glucuronide of isoscutellarein.