JAZL/ChemGist-CHON huggingface dataset:
Compound: MANNOHEPTULOSE
SMILES: O=C([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CO
InChIKey: HSNZZMHEPUFJNZ-QMTIVRBISA-N
Synonyms: MANNOHEPTULOSE, Mannoketoheptose, manno-2-Heptulose, manno-heptulose, RefChem:925286, CHEBI:78362, 654-29-5, D-Mannoheptulose, D-manno-Heptulose, (+)-Mannoheptulose, (3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one, Mannoheptulose, D-, W19YH62373, D-manno-ketoheptose, UNII-W19YH62373, NSC-226836, EINECS 222-795-5, NSC 226836, d-manno-hept-2-ulose, D-keto-manno-heptulose, AI3-61577, SCHEMBL119659, MANNOHEPTULOSE, (+)-, D-MANNO-HEPTULOSE [MI], CHEBI:78363, DTXSID60879012, HSNZZMHEPUFJNZ-QMTIVRBISA-N, HY-U00462, AKOS030254592, 1,3,4,5,6,7-Hexahydroxy-heptan-2-one, CS-0100954, G79767, M-0980, Q897649
Theoretical properties:
molecular_formula: C7H14O7
molecular_weight: 210.18 g/mol
exact_mass: 210.07395278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 14
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-keto-manno-heptulose is the open chain form of D-manno-heptulose.
chebi: The open chain form of <small>D</small>-<i>manno</i>-heptulose.
wikipedia: Mannoheptulose is a heptose, a monosaccharide with seven carbon atoms, and a ketose, with the characteristic carbonyl group of the carbohydrate present on a secondary carbon (functioning as a ketone group). The sugar alcohol form of mannoheptulose is known as perseitol.
SMILES: O=C(NCCC[C@H]1O[C@]2(O[C@H](CCC2)CC[C@@H](/C=C(\[C@@H](O)C)/C)C)CC[C@@H]1C)[C@H]([C@@H](O)CNC(=O)C[C@@H]3O[C@H](CC[C@@H]3C)CC(=O)/C=C/C)C
InChIKey: HXZRMADPDYFMEB-JZDSQJKLSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: HEXACOSANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: XMHIUKTWLZUKEX-UHFFFAOYSA-N
Synonyms: HEXACOSANOIC ACID, 506-46-7, Cerotic acid, Ceratinic acid, Ceric acid, Cerinic acid, Cerylic acid, n-Hexacosanoic acid, Cerotinic acid, D42CQN6P36, C26:0, NSC-4205, DTXSID7075050, CHEBI:31009, RefChem:785921, Very Long Chain Fatty Acid, C26:0 (VLCFA), DTXCID2040862, CHEBI:27283, 208-040-2, Hexacosanic acid, MFCD00002811, NSC4205, cerinate, FA 26:0, FA(26:0), HEXACOSANOICACID, UNII-D42CQN6P36, Hexacosansaeure, hexacosoic acid, hexaeicosanoic acid, NSC 4205, EINECS 208-040-2, Ceratinic acid; Ceric acid, Cerotic acid (6CI,7CI), hexacosanoate (n-C26:0), SCHEMBL134632, CHEMBL464787, Hexacosanoic acid (8CI,9CI), orb1300078, orb3025476, CH3-[CH2]24-COOH, Hexacosanoic acid (Cerotic acid), n-C26:0, LMFA01010026, MSK159770, Hexacosanoic acid, analytical standard, AKOS015892942, FH23777, AS-47827, SY013864, DB-008615, Hexacosanoic acid, >=95% (capillary GC), HY-113301, CS-0059548, Hexacosanoic acid, technical, >=90% (GC), NS00013439, C21931, F16302, F239843, Q903348, Hexacosanoic acid 100 microg/mL in Dichloromethane, D1350C66-1C64-4B94-A33A-412D70EF327D
Theoretical properties:
molecular_formula: C26H52O2
molecular_weight: 396.7 g/mol
exact_mass: 396.396730897 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 24
heavy_atom_count: 28
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 88.5 °C
Descriptions:
pubchem: Hexacosanoic acid is a 26-carbon, straight-chain, saturated fatty acid. It is a fatty acid 26:0, a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a cerotate.
chebi: A 26-carbon, straight-chain, saturated fatty acid.
chembl: HEXACOSANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cerotic acid, or hexacosanoic acid, is a 26-carbon long-chain saturated fatty acid with the chemical formula CH3(CH2)24COOH.  It is most commonly found in beeswax and carnauba wax. It is a white solid, although impure samples appear yellowish.
The name is derived from the Latin word cerotus, which in turn was derived from the Ancient Greek word κηρός (keros), meaning beeswax or honeycomb.
Cerotic acid is also a type of very long chain fatty acid that is often associated with the disease adrenoleukodystrophy, which involves the excessive accumulation of unmetabolized fatty acid chains, including cerotic acid, in the peroxisome.
Compound: TRIDECANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCC
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
Synonyms: TRIDECANOIC ACID, 638-53-9, n-Tridecanoic acid, Tridecylic acid, n-Tridecoic acid, Tridecanoicacid, NSC 25955, MFCD00002741, DTXSID4021684, CHEBI:45919, 19936LIY2V, NSC-25955, NSC-69131, FA 13:0, Tridecanoic acid, >=98%, WLN: QV12, NSC 69131; Tridecylic acid; n-Tridecanoic acid; n-Tridecoic acid, EINECS 211-341-1, NSC 69131, BRN 0508317, Tridecylate, n-Tridecanoate, UNII-19936LIY2V, n-Tridecoate, AI3-04166, tridecans&#xe4;ure, dodecylcarboxylic acid, Tridecanoic acid, 98%, (S)-2-Aminotridecanoate, NCIOpen2_003250, SCHEMBL22778, SCHEMBL79563, 4-02-00-01117 (Beilstein Handbook Reference), SCHEMBL146239, CHEMBL107874, DTXCID301684, orb1303527, orb3024994, SCHEMBL1275175, SCHEMBL1686771, SCHEMBL2718539, SCHEMBL4424396, SCHEMBL5250955, SCHEMBL6471281, SCHEMBL6801377, TRIDECANOIC ACID [FHFI], FEMA NO. 4336, SCHEMBL28172819, MSK1711, AAA63853, CS-D1510, HY-Y1718, NSC25955, NSC69131, Tox21_200537, BDBM50511038, LMFA01010013, s6113, SBB069518, Tridecanoic acid, analytical standard, AKOS009156483, DB02448, EBC-386046, Tridecanoic acid, technical grade, 90%, NCGC00248684-01, NCGC00258091-01, AS-56729, BP-27914, CAS-638-53-9, SY027381, DB-344434, NS00015240, C17076, EN300-103548, H10745, F321977, Q419857, BCE7320D-E579-415F-96F0-658E54E16CF0
Theoretical properties:
molecular_formula: C13H26O2
molecular_weight: 214.34 g/mol
exact_mass: 214.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 11
heavy_atom_count: 15
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A C<small><sub>13</sub></small> straight-chain saturated fatty acid.
chembl: TRIDECANOATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tridecylic acid, or tridecanoic acid, also reffred to as C13 fatty acid, is an organic compound with the formula CH3(CH2)11CO2H.  It is a 13-carbon saturated fatty acid.  It is a white solid.
It is an odd-chained saturated fatty acid (OCFA) found in human blood plasma. Thought, like other OCFAs in blood plasma, to originate mainly from rumen or gut-microbial lipogenesis, its metabolic role needs further study.
A laboratory preparation involves permanganate oxidation of 1-tetradecene (CH3(CH2)12CH=CH2).
Compound: NONADECANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCC
InChIKey: ISYWECDDZWTKFF-UHFFFAOYSA-N
Synonyms: NONADECANOIC ACID, 646-30-0, n-Nonadecanoic acid, Nonadecylic acid, C19:0, H6M3VYC62P, NSC-11914, DTXSID3060954, CHEBI:39246, RefChem:927881, DTXCID2044345, 211-472-4, MFCD00002754, n-Nonadecylic acid, NSC 11914, FA 19:0, UNII-H6M3VYC62P, n-Nonadecanoate, n-Nonadecylate, nonanedecanoic acid, Nonadecanoic acid?, EW8, EINECS 211-472-4, nonadecans&#xe4;ure, AI3-36442, SCHEMBL107777, SCHEMBL342408, SCHEMBL448944, orb1299247, orb3025255, SCHEMBL1275725, SCHEMBL6472213, CHEMBL1169674, SCHEMBL27859737, SCHEMBL28215391, MSK1718, Nonadecanoic acid, >=98% (GC), NSC11914, LMFA01010019, s6332, SBB058692, Nonadecanoic acid, analytical standard, AKOS024257527, Nonadecanoic acid, >=98.0% (GC), CS-W004261, EBC-617002, HY-W004261, AS-49343, BP-14048, DA-56242, SY051524, N0283, NS00010592, ST51037368, H10838, F533391, Q412597, 848C032A-38CA-4291-A6A4-6DA81374C4F3
Theoretical properties:
molecular_formula: C19H38O2
molecular_weight: 298.5 g/mol
exact_mass: 298.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 17
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 300.00 °C. @ 760.00 mm Hg
melting_point: 69.4 °C
Descriptions:
pubchem: Nonadecanoic acid is a C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has a role as a fungal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a nonadecanoate.
chebi: A C<small><sub>19</sub></small> straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth.
chembl: NONADECANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nonadecylic acid, or nonadecanoic acid, is a 19-carbon saturated fatty acid with the chemical formula CH3(CH2)17COOH. It forms salts called nonadecylates. Nonadecylic acid can be found in fats and vegetable oils, although it is rare.
It is also present in the world of insects as the major constituent of the substance secreted by soldiers of the termite Rhinotermes marginalis for defence purposes.
Nonadecanoic acid has found applications in the field of metal lubrication.
The compound can be prepared by permanganate oxidation of 1-eicosene.
Compound: 487-51-4
SMILES: O=C1C=C(C(C(=O)OCC)CC1)C
InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N
Synonyms: 487-51-4, Ethyl 2-methyl-4-oxocyclohex-2-enecarboxylate, Hagemann's ester, 4-Carbethoxy-3-methyl-2-cyclohexen-1-one, Ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate, 5QME6N6BKP, 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, ethyl ester, Ethyl 2-methyl-4-oxo-2-cyclohexencarboxylate, Ethyl 2-methyl-4-oxo-2-cyclohexene-1-carboxylate, NSC-60294, NSC 60294, 2-METHYL-4-OXO-2-CYCLOHEXENE-1-CARBOXYLIC ACID ETHYL ESTER, 4-ETHOXYCARBONYL-3-METHYL-2-CYCLOHEXEN-1-ONE, RefChem:198628, 4Carbethoxy3methyl2cyclohexen1one, Ethyl 2methyl4oxo2cyclohexenecarboxylate, 207-657-4, VLTANIMRIRCCOQ-UHFFFAOYSA-N, ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate, MFCD00001582, CHEMBL84047, ethyl 2-methyl-4-oxo-cyclohex-2-ene-1-carboxylate, Hagemann-Ester, NSC60294, EINECS 207-657-4, 4-Carbethoxy-3-methyl-2-cyclohexene-1-one, UNII-5QME6N6BKP, SCHEMBL1141761, DTXSID801029631, AAA48751, BDBM50078829, AKOS015915880, AS-19704, SY144002, CS-0151639, Ethyl2-methyl-4-oxocyclohex-2-enecarboxylate, NS00042841, 2-Cyclohexene-1-carboxylic acid, ethyl ester, EN300-115192, F463931, Q5638586, Ethyl 2-methyl-4-oxo-2-cyclohexene-1-carboxylate #, 2-Methyl-4-oxo-cyclohex-2-enecarboxylic acid ethyl ester, Ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate, 90%, technical grade
Theoretical properties:
molecular_formula: C10H14O3
molecular_weight: 182.22 g/mol
exact_mass: 182.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 43.4 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: Hagemann's ester, ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate, is an organic compound that was first prepared and described in 1893 by German chemist Carl Hagemann. The compound is used in organic chemistry as a reagent in the synthesis of many natural products including sterols, trisporic acids, and terpenoids.
Compound: Gyrophoric acid
SMILES: O=C(Oc1cc(O)c(C(=O)O)c(c1)C)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3C)cc2C
InChIKey: ATQPZSQVWCPVGV-UHFFFAOYSA-N
Synonyms: Gyrophoric acid, 548-89-0, BAQ44A6C6H, 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid, DTXSID30203289, 4-(4-(2,4-DIHYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOIC ACID, RefChem:912410, DTXCID80125780, 4-(4-(2,4-dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid, 4-Carboxy-3-hydroxy-5-methylphenyl 4-((2,4-dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methylbenzoate, GYROPHORICACID, NSC646006, 4-({4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoyl}oxy)-2-hydroxy-6-methylbenzoic acid, UNII-BAQ44A6C6H, 4-((4-((2,4-dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methylbenzoic acid, beta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate) 4-(6-methyl-beta-resorcylate); NSC 646006, starbld0009598, SpecPlus_000292, Spectrum2_000208, Spectrum4_000891, Spectrum5_001823, KBioGR_001322, MLS000563513, DivK1c_006388, SPBio_000195, CHEMBL470648, orb1682456, SCHEMBL3800330, KBio1_001332, CHEBI:144159, HMS2271K07, HY-N3985, CCG-40001, STL564987, AKOS015965527, NSC-646006, NCGC00247583-01, AC-20252, Benzoic acid, 4-((2,4-dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester, DA-63989, FS-10004, NCI60_015819, SMR000387062, CS-0024568, NS00134224, G12609, Q2244355, B0005-124431, -Resorcylic acid, 6-methyl-, 4-(6-methyl--resorcylate) 4-(6-methyl--resorcylate); NSC 646006, 4-[4-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-6-methyl-benzoyl]oxy-2-hydroxy-6-methyl-benzoic acid, 4-{[(4-{[(2,4-dihydroxy-6-methylphenyl)carbonyl]oxy}-2-hydroxy-6-methylphenyl)carbonyl]oxy}-2-hydroxy-6-methylbenzoic acid
Theoretical properties:
molecular_formula: C24H20O10
molecular_weight: 468.4 g/mol
exact_mass: 468.10564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 7
heavy_atom_count: 34
topological_polar_surface_area: 171 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gyrophoric acid is a carbonyl compound.
chembl: GYROPHORIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Gyrophoric acid is a tridepside. It is a double ester of the orsellinic acid. It can also be found in most of the species of the lichen genera Actinogyra, Lasallia, and Umbilicaria .
Compound: curculigoside A
SMILES: O=C(OCc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)ccc(c1)O)c3c(OC)cccc3OC
InChIKey: SJJRKHVKAXVFJQ-QKYBYQKWSA-N
Synonyms: curculigoside A, A6S7X76UM5, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate, (5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 2,6-dimethoxybenzoate, Sexual Function Activator, RefChem:1082333, Curculigoside, 85643-19-2, MFCD00800689, 5-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl 2,6-dimethoxybenzoate, (5-Hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2,6-dimethoxybenzoate, C22H26O11, beta-D-Glucopyranoside, 2-(((2,6-dimethoxybenzoyl)oxy)methyl)-4-hydroxyphenyl, beta-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl, Curculigoside (Standard), UNII-A6S7X76UM5, CHEMBL258048, orb1300176, orb3140744, SCHEMBL29419841, HY-N0705R, DTXSID30234896, GLXC-05432, HMS3886E06, HY-N0705, s5457, 2-[[(2,6-Dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl b-D-glucopyranoside, AKOS015897151, CCG-269418, EBC-616785, MC09479, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl 2,6-dimethoxybenzoate, AC-33958, AS-56484, DA-62538, C3504, CS-0009721, Q5194662, [2-(beta-D-Glucopyranosyloxy)-5-hydroxyphenyl]methyl 2,6-dimethoxybenzoate, 2-(((2,6-DIMETHOXYBENZOYL)OXY)METHYL)-4-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl2,6-dimethoxybenzoate, Curculigoside 1; Curculigoside A; Curculigoside I; ss-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl
Theoretical properties:
molecular_formula: C22H26O11
molecular_weight: 466.4 g/mol
exact_mass: 466.14751164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 9
heavy_atom_count: 33
topological_polar_surface_area: 164 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CURCULIGOSIDE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Curculigosides are phenols that have been isolated from a variety of plant sources.  Curculigoside A, B, C and D can be found in Curculigo orchioides. Curculigoside B can be isolated by high-speed counter-current chromatography.  Curculigosides B and D have in vitro activity against β-amyloid aggregation.
Compound: 2,5-FURANDIMETHANOL
SMILES: o1c(ccc1CO)CO
InChIKey: DSLRVRBSNLHVBH-UHFFFAOYSA-N
Synonyms: 2,5-FURANDIMETHANOL, 1883-75-6, Furan-2,5-diyldimethanol, 2,5-Bis(hydroxymethyl)furan, [5-(hydroxymethyl)furan-2-yl]methanol, 2,5-Di(hydroxymethyl)furan, 4XE4JYN4G7, CHEBI:59984, NSC-40737, NSC-524614, DTXSID2062036, (5-(hydroxymethyl)furan-2-yl)methanol, RefChem:444680, DTXCID6035948, 217-544-1, BHMF, 5-(Hydroxymethyl)furfuryl Alcohol, MFCD00003253, 2,5-bis-hydroxymethylfuran, 2,5-furanylmethanol, 2,5-Furandiyldimethanol, 2,5-dihydroxymethylfuran, (furan-2,5-diyl)dimethanol, 5-(Hydroxymethyl)furfurylalcohol, furan-2,5-dimethanol, NSC 40737, 2,5-Dihydroxymethyl-furane, 2,5-Bis-(hydroxymethyl)-furane, 5-(hydroxymethyl)-furfuryl alcohol, (5-hydroxymethylfuran-2-yl)methanol, EINECS 217-544-1, NSC 524614, furan 2,5-dimethanol, 2,5-bishydroxymethylfuran, FaRez 6305, Epitope ID:136041, UNII-4XE4JYN4G7, 2,5-Bis(hydroxylmethyl)furan, 2,5-di-(Hydroxymethyl)furan, SCHEMBL183551, 2,5-bis-(hydroxymethyl)furan, 5-Hydroxymethylfurfuryl alcohol, CHEMBL4303433, NSC40737, EBC-50123, GEO-02495, NSC524614, AKOS006282605, CS-W018568, FH24409, HY-W017782, SB60896, AC-22969, SY030052, TS-01680, NS00026167, EN300-85888, C20443, F079832, Q4596786, InChI=1/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H
Theoretical properties:
molecular_formula: C6H8O3
molecular_weight: 128.13 g/mol
exact_mass: 128.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 53.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,5-furandimethanol is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a diol and a member of furans.
chebi: A furan carrying two hydroxymethyl substituents at the 2- and 5-positions.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,5-Bis(hydroxymethyl)furan (BHMF) is a heterocyclic organic compound, and is a derivative of a broader class of compounds known as furans. It is produced from cellulose and has received attention as a biofeedstock.  It is a white solid, although commercial samples can appear yellowish or tan.
Compound: 77-LH-28-1
SMILES: O=C1N(c2c(cccc2)CC1)CCCN3CCC(CCCC)CC3
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Synonyms: 77-LH-28-1, 560085-11-2, 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one, DTXSID90437063, 9ZH28BM589, 1-(3-(4-butylpiperidin-1-yl)propyl)-3,4-dihydroquinolin-2-one, RefChem:106579, DTXCID40387887, 1-(3-(4-butyl-1-piperidinyl)propyl)-3,4-dihydro-2(1h)-quinolinone, CHEMBL3354065, 1-(3-(4-butylpiperidin-1-yl)propyl)-3,4-dihydroquinolin-2(1H)-one, 1-[3-(4-Butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2(1H)-one, GTPL3271, SCHEMBL4100746, SCHEMBL29400334, PHMGZAICAOYEAF-UHFFFAOYSA-N, 1-[3-(4-Butylpiperidino)propyl]-3,4-dihydroquinoline-2(1H)-one, 77Lh28-1, BDBM50030196, NCGC00370712-03, PD050208, Q4643539, (1-[3-(4-butyl-1-piperidinyl)propyl]-3,4-dihydro-2(1h)-quinolinone), 1-(3-(4-Butylpiperidin-1-yl)propyl)-3,4-dihydro-1H-quinolin-2-one, 1-[3-(4-Butyl-piperidin-1-yl)-propyl]-3,4-dihydro-1H-quinolin-2-one, 1-[3-(4-Butyl-piperidin-1-yl)propyl]-3,4-dihydro-1H-quinolin-2-one, 2(1H)-Quinolinone, 1-[3-(4-butyl-1-piperidinyl)propyl]-3,4-dihydro-, QJT
Theoretical properties:
molecular_formula: C21H32N2O
molecular_weight: 328.5 g/mol
exact_mass: 328.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 23.6 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: 77-LH-28-1 is a selective agonist of muscarinic acetylcholine receptor subtype 1 (M1) discovered in 2008. It is an allosteric agonist, exhibiting over 100-fold specificity for M1 over other muscarinic receptor subtypes. 77-LH-28-1 penetrates the brain by crossing the blood–brain barrier and is therefore a useful pharmacological tool with cognition enhancing effects. It has been used as a lead compound for discovery of other M1 agonists, and a crystal structure of the bound complex between 77-LH-28-1 and the M1 receptor has been published.
Compound: Acetyl peroxide
SMILES: O=C(OOC(=O)C)C
InChIKey: ZQMIGQNCOMNODD-UHFFFAOYSA-N
Synonyms: Acetyl peroxide, DIACETYL PEROXIDE, Peroxide, diacetyl, 110-22-5, Diacetylperoxide, Peroyl A, HSDB 298, NSC 669, EINECS 203-748-8, UNII-FDU6Y8075A, BRN 1753975, FDU6Y8075A, NSC-669, DIACETYL PEROXIDE [HSDB], DTXSID4059384, 4-02-00-00392 (Beilstein Handbook Reference), RefChem:132556, DTXCID7033157, 203-748-8, acetyl ethaneperoxoate, WLN: 1VOOV1, SCHEMBL25442, NSC669, DB-253712, NS00023537, Q409812
Theoretical properties:
molecular_formula: C4H6O4
molecular_weight: 118.09 g/mol
exact_mass: 118.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless crystals
color: Colorless crystals
odor: Strong, pungent odor
boiling_point: 63 °C @ 21 mm Hg
melting_point: 17 °F (USCG, 1999)
density: 1.2 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: Slightly soluble in cold water
flash_point: 113 °F (USCG, 1999)
Descriptions:
wikipedia: Peracetic acid (also known as peroxyacetic acid, or Percidine) is an organic compound with the formula CH3CO3H. This peroxy acid is a colorless liquid with a characteristic acrid odor reminiscent of acetic acid. It can be highly corrosive.
Peracetic acid is a weaker acid than the parent acetic acid, with a pKa of 8.2.
SMILES: O=C1C([C@H]2[C@]([C@H]3C=C[C@]4(O)C5[C@@](CC[C@H]([C@@H]5C)C)(COC)CC[C@]4([C@]3(C)CC2)C)(C)CC1)(C)C
InChIKey: SQYPHCMLIZHTPW-HVTIZKQSSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: DTXSID201029633
SMILES: O=C1C=CC(O)(C)C(C1CC)(CCCC(CCC(C(O)CC(O)C(CO)CC)C)C)C
InChIKey: HDAGCVMZABLHLE-UHFFFAOYSA-N
Synonyms: DTXSID201029633, 5-(8,10-Dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl)-6-ethyl-4-hydroxy-4,5-dimethyl-2-cyclohexen-1-one, 5-[8,10-Dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethyl-2-cyclohexen-1-one, RefChem:1072488, DTXCID501514843, Momordol, SCHEMBL29376481, CHEBI:172680, Q6897454, 189156-42-1, 5-[8,10-dihydroxy-11-(hydroxymethyl)-4,7-dimethyltridecyl]-6-ethyl-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one
Theoretical properties:
molecular_formula: C26H48O5
molecular_weight: 440.7 g/mol
exact_mass: 440.35017463 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 14
heavy_atom_count: 31
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Momordol is a long-chain fatty alcohol.
wikipedia: Momordol or 1-hydroxy-1,2-dimethyl-2-[8′,10′-dihydroxy-4′,7′-dimethyl-11′-hydroxy methyl-trideca]-3-ethyl-cyclohex-5-en-4-one is a chemical compound with formula C26H48O5, found in the fresh fruit of the bitter melon (Momordica charantia).
The compound is an oily liquid, soluble in ethyl acetate and methanol but not in pure chloroform or petrol. It was isolated in 1997 by S. Begum and others.