JAZL/ChemGist-CHON huggingface dataset:
Compound: 3,3-diethylpyrrolidin-2-one
SMILES: O=C1NCCC1(CC)CC
InChIKey: WYPUMACPRYGQOM-UHFFFAOYSA-N
Synonyms: 3,3-diethylpyrrolidin-2-one, DEABL, 175698-05-2, 3,3-Diethyl-2-pyrrolidinone, YW6BG9J9SK, CHEBI:180486, DTXSID60430723, Diethyl-lactam, RefChem:90785, DTXCID30381556, 634-011-2, 2-Pyrrolidinone, 3,3-diethyl-, UNII-YW6BG9J9SK, CHEMBL293075, SCHEMBL1605832, SCHEMBL3266525, WYPUMACPRYGQOM-UHFFFAOYSA-N, MFCD07784501, AKOS006287600, EBC-612949, NCGC00165781-01, DB-203927, CS-0233713, EN300-135573, Q4634047, Z1198174966
Theoretical properties:
molecular_formula: C8H15NO
molecular_weight: 141.21 g/mol
exact_mass: 141.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,3-diethyl-2-pyrrolidinone is a pyrrolidin-2-one substituted by two ethyl groups at position 3. It has a role as a geroprotector and an anticonvulsant.
chebi: A pyrrolidin-2-one substituted by two ethyl groups at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,3-Diethyl-2-pyrrolidinone (DEABL) is an anticonvulsant drug most closely related to pyrithyldione and gabapentin. It was found to extend lifespan in the nematode worms Caenorhabditis elegans.
Compound: 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2)coc3c1ccc(c3C4OC(C(O)C(C4O)O)CO)O
InChIKey: HKEAFJYKMMKDOR-UHFFFAOYSA-N
Synonyms: 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, 7-Hydroxy-3-(4-hydroxyphenyl)-8-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, RefChem:1074440, NSC380711, 7-hydroxy-3-(4-hydroxyphenyl)-8-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one, 1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol, 1214050-08-4, 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one, Pneranin, puerarin [M+H]+, MLS006011792, CHEMBL1319403, SCHEMBL13906069, 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one, CHEBI:182286, AC-702, BBL030170, MFCD03854203, STL146384, AKOS005720902, SB17421, NCGC00096060-01, SMR004703482, ST081391, VS-09655, Puerarin, 100% Pueraria Mirifica extract, Q4392082, BRD-A07815743-001-01-1, Hexitol, 1,5-anhydro-1-C-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-, 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Theoretical properties:
molecular_formula: C21H20O9
molecular_weight: 416.4 g/mol
exact_mass: 416.11073221 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 30
topological_polar_surface_area: 157 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol is a C-glycosyl compound and an isoflavonoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: RefChem:1092845
SMILES: O=c1c(-c2ccc(OC)cc2)coc3c1ccc(c3)OC4OC(C(O)C(C4O)O)CO
InChIKey: MGJLSBDCWOSMHL-UHFFFAOYSA-N
Synonyms: RefChem:1092845, Npc198030, Ononoside, Formononetin 7-O-beta-D-glucopyranoside, 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside, 1084808-15-0, 3-(4-Methoxyphenyl)-7-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, Formononetin-7-glucoside, Ononin?, 3-(4-METHOXYPHENYL)-7-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}-4H-CHROMEN-4-ONE, 3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Oprea1_111850, Oprea1_697373, MLS001194859, SCHEMBL13169519, SCHEMBL29450519, HMS2874C17, HMS3341O02, MFCD00017464, STK976270, AKOS001578228, SMR000554684, DB-051570, O0405, AB00822826-06, 3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Theoretical properties:
molecular_formula: C22H22O9
molecular_weight: 430.4 g/mol
exact_mass: 430.12638228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 5
heavy_atom_count: 31
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 218 - 219 °C
Descriptions:
chebi: A 4'-methoxyisoflavone that is formononetin attached to a β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage.
SMILES: O=c1c(-c2ccc(OC)cc2)coc3c1ccc(c3)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO
InChIKey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 4'-methoxyisoflavone that is formononetin attached to a β-<small>D</small>-glucopyranosyl moiety at position 7 via a glycosidic linkage.
chembl: ONONIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Europinidin
SMILES: [o+]1c(c(O)cc2c1cc(O)cc2OC)-c3cc(OC)c(O)c(c3)O
InChIKey: XJXMPIWHBIOJSH-UHFFFAOYSA-O
Synonyms: Europinidin, 19077-87-3, 2-(3,4-dihydroxy-5-methoxyphenyl)-5-methoxychromenylium-3,7-diol, RefChem:139526, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,7-dihydroxy-5-methoxychromenium, SCHEMBL29382950, LMPK12010416, Q931869
Theoretical properties:
molecular_formula: C17H15O7+
molecular_weight: 331.30 g/mol
exact_mass: 331.08177781 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 100 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Europinidin (Eu) is an O-methylated anthocyanidin. It is a water-soluble, bluish red plant dye. It is a rare O-methylated flavonoid, a derivative of delphinidin. It can be found in some species of Plumbago and Ceratostigma.
Compound: Luteolinidin
SMILES: [o+]1c2c(c(O)cc(c2)O)ccc1-c3cc(O)c(O)cc3
InChIKey: GDNIGMNXEKGFIP-UHFFFAOYSA-O
Synonyms: Luteolinidin, Luteolinidin cation, Luteolinidin ion, 16975-93-2, UNII-935OS7WHP6, 2-(3,4-dihydroxyphenyl)chromenylium-5,7-diol, 935OS7WHP6, 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, NSC693578, Luteolidin, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium, SCHEMBL676808, 2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-chromenylium, CHEBI:6584, CHEMBL1275834, SCHEMBL30159678, 5,7,3',4'-Tetrahydroxyflavylium, BDBM50347144, NCI60_033512, C08652, Q3062931, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1$l^{4}-chromen-1-ylium, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium(1+), 9CI
Theoretical properties:
molecular_formula: C15H11O5+
molecular_weight: 271.24 g/mol
exact_mass: 271.06064845 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 81.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Luteolinidin is a 5-hydroxyanthocyanidin.
chembl: LUTEOLINIDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Luteolinidin is a member of the 3-deoxyanthocyanidins.  It is an orange pigment, found e.g. in Sorghum bicolor.
Compound: Capensinidin
SMILES: [o+]1c(c(O)cc2c1cc(O)cc2OC)-c3cc(OC)c(O)c(c3)OC
InChIKey: GYLVPQXQQPMCKK-UHFFFAOYSA-O
Synonyms: Capensinidin, 19077-85-1, CHEBI:3367, DTXSID00331604, 3,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-1-benzopyran-1-ium, 2-(4-hydroxy-3,5-dimethoxy-phenyl)-5-methoxy-chromenylium-3,7-diol, RefChem:123262, DTXCID10282698, Capensinidin chloride, C08595, 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol, AC1L9BFD, CAPENSINIDIN CHLORIDE(NEW)(SH), SCHEMBL131502, Q4899233
Theoretical properties:
molecular_formula: C18H17O7+
molecular_weight: 345.3 g/mol
exact_mass: 345.09742788 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 89.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Capensinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively. It has a role as a plant metabolite.
chebi: An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at  position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively.
wikipedia: Capensinidin (Cp) is an O-methylated anthocyanidin. It is a water-soluble, blue-red plant dye. It is a 5-methoxy analog of malvidin, has been obtained from Plumbago capensis.
Compound: 2D4V6AWP8N
SMILES: OC1C(N(CCC1)C)C(c2ccccc2)c3ccccc3
InChIKey: DQNBDZSLMWHFTB-UHFFFAOYSA-N
Synonyms: 2D4V6AWP8N, SCH-5472, UNII-2D4V6AWP8N, 3-Piperidinol, 2-(diphenylmethyl)-1-methyl-, 13862-06-1, 2-(diphenylmethyl)-1-methylpiperidin-3-ol, DTXSID50942087, 2-(Diphenylmethyl)-1-methyl-3-piperidinol, Q7389133
Theoretical properties:
molecular_formula: C19H23NO
molecular_weight: 281.4 g/mol
exact_mass: 281.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: SCH-5472. is a stimulant drug developed by Schering-Plough in the 1950s.
Compound: columnidin
SMILES: [o+]1c2c(O)c(O)cc(c2ccc1-c3cc(O)c(O)cc3)O
InChIKey: USQSSTLNPXPPHA-UHFFFAOYSA-O
Synonyms: columnidin, RefChem:127555, 2-(3,4-dihydroxyphenyl)chromenylium-5,7,8-triol, SCHEMBL29352605, DTXSID101028787, Q5150218, 2-(3,4-Dihydroxyphenyl)-5,7,8-trihydroxychromenium
Theoretical properties:
molecular_formula: C15H11O6+
molecular_weight: 287.24 g/mol
exact_mass: 287.05556307 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Columnidin is an orange red pigment, belonging to the 3-deoxyanthocyanidins found in red-flowered western-hemisphere gesneriad species such as episcias, columneas, sarmientas, and sinningias. 
The columnidin is named after the gesneriad genus Columnea in which it is found, notably in Columnea hybrida.
Compound: Guibourtinidin
SMILES: [o+]1c(c(O)cc2c1cc(O)cc2)-c3ccc(O)cc3
InChIKey: ZGQPDIBIQDDUNF-UHFFFAOYSA-O
Synonyms: Guibourtinidin, 23130-31-6, Guibourtinidin ion, 3,4',7-Trihydroxyflavylium, Flavylium, 3,4',7-trihydroxy-, 3,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, 5K4V6C6T6B, UNII-5K4V6C6T6B, 1-Benzopyrylium, 3,7-dihydroxy-2-(4-hydroxyphenyl)-, 2-(4-hydroxyphenyl)chromenylium-3,7-diol, SCHEMBL11182892, SCHEMBL29435854, 3,4a(2),7-Trihydroxyflavylium, DTXSID40607810, 3,7-Dihydroxy-2-(4-hydroxyphenyl)chromenylium, Q5615373, 3,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium
Theoretical properties:
molecular_formula: C15H11O4+
molecular_weight: 255.24 g/mol
exact_mass: 255.06573383 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Guibourtinidin is an anthocyanidin.
Compound: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(OC(C1O)c3ccc(O)cc3)cc(O)cc2O
InChIKey: PADQINQHPQKXNL-UHFFFAOYSA-N
Synonyms: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one, RefChem:1065862, 724434-08-6, 3,5,7,4''-TETRAHYDROXYFLAVANONE, 104486-98-8, (+)-Aromadendrol, 5150-32-3, KAEMPFEROL_met008, SCHEMBL39319, CHEMBL398847, orb1989727, SCHEMBL29454736, DTXSID50274279, PADQINQHPQKXNL-UHFFFAOYSA-N, NSC327432, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, AKOS032948350, AT25341, NSC-327432, NCGC00488813-01, NS00134207, 2,3-Dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one #, 4H-1-Benzopyran-4-one,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Theoretical properties:
molecular_formula: C15H12O6
molecular_weight: 288.25 g/mol
exact_mass: 288.06338810 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:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Kolaflavanone is a biflavonoid isolated from the nuts of Garcinia kola. It has been reported to exhibit antioxidant, neuroprotective, antidiabetic, and reproductive protective effects in experimental models.  
It shows antioxidant activity, including protection against gamma-radiation in animal models. Studies in Drosophila melanogaster suggest potential anti-Parkinson effects as well as increased longevity.
Kolaflavanone (as part of the biflavonoid fraction kolaviron) has also been investigated for protective effects against reproductive toxicity. Findings from animal studies suggest amelioration of chemically or radiation-induced reproductive damage, although vitamin E has shown similar protective effects.  In vitro studies indicate that kolaflavanone may protect neuronal cell lines from toxic insults induced by the herbicide atrazine, a known endocrine-disrupting chemical.  Kolaflavanone has further been reported to exert antidiabetic effects in experimental models.
Extraction methods for biflavonoids from Garcinia kola nuts, including kolaflavanone, have been described in patent literature.
Compound: Tabtoxinine beta-lactam
SMILES: O=C1NC[C@@]1(O)CC[C@H](N)C(=O)O
InChIKey: BSUXZTMOMIFYBF-FFWSUHOLSA-N
Synonyms: Tabtoxinine beta-lactam, 65709-93-5, (-)-Tabtoxinine beta-lactam, DTXSID80984253, 2UUE5D9555, 2-Amino-4-(3-hydroxy-2-oxoazacyclobutan-3-yl)butanoic acid, RefChem:905579, DTXCID901766799, (2S)-2-amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoic acid, Tabtoxinine-beta-lactam, CHEMBL3780336, SCHEMBL29405290, TABTOXININE .BETA.-LACTAM, CHEBI:156430, (-)-TABTOXININE .BETA.-LACTAM, C20918, Q662925, (S)-2-amino-4-((S)-3-hydroxy-2-oxoazetidin-3-yl)butanoic acid, (.ALPHA.S,3S)-.ALPHA.-AMINO-3-HYDROXY-2-OXO-3-AZETIDINEBUTANOIC ACID, 3-AZETIDINEBUTANOIC ACID .ALPHA.-AMINO-3-HYDROXY-2-OXO-, (.ALPHA.S,3S)-, 3-AZETIDINEBUTANOIC ACID, .ALPHA.-AMINO-3-HYDROXY-2-OXO-, (.ALPHA.S,3S)-, 3-AZETIDINEBUTANOIC ACID, .ALPHA.-AMINO-3-HYDROXY-2-OXO-, (S-(R*,R*))-
Theoretical properties:
molecular_formula: C7H12N2O4
molecular_weight: 188.18 g/mol
exact_mass: 188.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tabtoxinine beta-lactam is a L-alpha-amino acid with a 3-hydroxy-2-oxoazetidin-propyl side chain. It is a monobactam antibiotic derived from tabtoxin with an inhibitory effect over glutamine synthetase. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor, an apoptosis inducer and a bacterial metabolite. It is a tertiary alpha-hydroxy ketone, a beta-lactam antibiotic, a monobactam and a non-proteinogenic L-alpha-amino acid.
chebi: A <small>L</small>-α-amino acid with a 3-hydroxy-2-oxoazetidin-propyl side chain. It is a monobactam antibiotic derived from tabtoxin with an inhibitory effect over glutamine synthetase.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tabtoxinine β-lactam is a monobactam antibiotic derived from tabtoxin. Unlike other β-lactam antibiotics, which inhibit penicillin-binding proteins, tabtoxinine β-lactam inhibits glutamine synthetase.
Compound: Trinitromethane
SMILES: O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
InChIKey: LZGVDNRJCGPNDS-UHFFFAOYSA-N
Synonyms: Trinitromethane, Methane, trinitro-, NITROFORM, UNII-Q5IR4EM1R0, EINECS 208-236-8, Q5IR4EM1R0, BRN 1708361, TRINITROMETHANE [MI], DTXSID3060160, 4-01-00-00107 (Beilstein Handbook Reference), Methane, trinitro, RefChem:191840, DTXCID1041057, 208-236-8, 517-25-9, Trinitromethane [Forbidden], nitro form, SCHEMBL502161, SCHEMBL3138751, EX-A14975, AKOS006279024, DB-210684, NS00043622, Q410296
Theoretical properties:
molecular_formula: CHN3O6
molecular_weight: 151.04 g/mol
exact_mass: 150.98653476 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trinitromethane, also referred to  as nitroform, is a nitroalkane and oxidizer with chemical formula HC(NO2)3.  It was first obtained in 1857 as the ammonium salt by the Russian chemist Leon Nikolaevich Shishkov (1830–1908).  In 1900, it was discovered that nitroform can be produced by the reaction of acetylene with anhydrous nitric acid.  This method went on to become the industrial process of choice during the 20th century.  In the laboratory, nitroform can also be produced by hydrolysis of tetranitromethane under mild basic conditions.
Compound: 1,2-BUTANEDIOL
SMILES: OC(CO)CC
InChIKey: BMRWNKZVCUKKSR-UHFFFAOYSA-N
Synonyms: 1,2-BUTANEDIOL, 584-03-2, butane-1,2-diol, 1,2-Butylene glycol, 1,2-Dihydroxybutane, alpha-Butylene glycol, alpha-Butyleneglycol, RUN0H01QEU, DTXSID6040375, NSC-24242, DTXCID4020375, CHEBI:52682, Massage Oil, RefChem:934958, 209-527-2, 26171-83-5, 1,2-Butandiol, Butanediol, 1,2-, 1,2-(Dihydroxy)butane, MFCD00004570, NSC 24242, DL-1,2-Butanediol, .alpha.-Butylene glycol, HSDB 1507, EINECS 209-527-2, UNII-RUN0H01QEU, BRN 0969169, AI3-07554, butanol-2-ol, (+/-)-BUTANE-1,2-DIOL, 1,2-butylene-glycol, 1,2-Butanediol, 98%, SCHEMBL6647, (+/-)-1,2-butanediol, SCHEMBL39506, SCHEMBL94889, .+/-.-1,2-Butanediol, 4-01-00-02507 (Beilstein Handbook Reference), SCHEMBL269843, SCHEMBL269935, SCHEMBL545099, SCHEMBL567519, SCHEMBL598981, SCHEMBL609302, SCHEMBL1371509, SCHEMBL2879240, SCHEMBL9139875, SCHEMBL16860060, SCHEMBL22833843, 1,2-BUTANEDIOL [HSDB], 1,2-Butanediol, (.+/-.)-, NSC24242, Tox21_303800, MSK002150, AKOS009156823, SB44654, SB44658, SB83785, NCGC00356996-01, AS-56547, CAS-584-03-2, SY049664, 1,2-Butanediol, purum, >=98.0% (GC), B0804, NS00042568, EN300-67111, E78102, Q161457, Z600450538
Theoretical properties:
molecular_formula: C4H10O2
molecular_weight: 90.12 g/mol
exact_mass: 90.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CLEAR VISCOUS LIQUID
color: CLEAR VISCOUS LIQUID
boiling_point: 195-196.9 °C
melting_point: -50 °C
density: 1.0023 @ 20 °C
solubility: SPECIFIC OPTICAL ROTATION: -7.4 DEG AT 22 °C/D (ALCOHOL, 4%); SOL IN WATER, ALCOHOL & ACETONE /L-FORM/
flash_point: 90 °C
vapor_pressure: 0.05 [mmHg]
Descriptions:
pubchem: Butane-1,2-diol is a butanediol in which the two hydroxy groups are located at positions 1 and 2. It has a role as a metabolite. It is a glycol and a butanediol.
chebi: A butanediol in which the two hydroxy groups are located at positions 1 and 2.
wikipedia: 1,2-Butanediol is the organic compound with the formula HOCH2(HO)CHCH2CH3.  It is classified as a vic-diol (glycol).  It is chiral, although typically it is encountered as the racemic mixture.  It is a colorless liquid.
SMILES: O=C1c2c(O[C@@H]([C@@H]1O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3O)O)C)c4cc(O)cc(c4)O)cc(C)cc2C
InChIKey: XIFOLBFVNYGHBL-SZGUTPPVSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Xeractinol
SMILES: O=C1c2c(O)c(c(O)cc2O[C@@H]([C@H]1O)c3cc(O)cc(c3)O)[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO
InChIKey: DBEVFDSIUAOFPU-FWCPWLSYSA-N
Synonyms: Xeractinol, DTXSID901336188
Theoretical properties:
molecular_formula: C21H22O12
molecular_weight: 466.4 g/mol
exact_mass: 466.11112613 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 33
topological_polar_surface_area: 218 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Xeractinol is a flavanonol, a type of flavonoid. It is a glucoside that can be found in the leaves of Paepalanthus argenteus (Eriocaulaceae).
Compound: (-)-dihydromyricetin
SMILES: O=C1c2c(O[C@H]([C@@H]1O)c3cc(O)c(O)c(c3)O)cc(O)cc2O
InChIKey: KJXSIXMJHKAJOD-CABCVRRESA-N
Synonyms: (-)-dihydromyricetin, CHEBI:48027, (2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one, (2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one, RefChem:67798, (2S,3S)-3,5,7,3',4',5'-hexahydroxyflavanone, SCHEMBL134531
Theoretical properties:
molecular_formula: C15H12O8
molecular_weight: 320.25 g/mol
exact_mass: 320.05321734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 148 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (-)-dihydromyricetin is the (2S,3S)-stereoisomer of dihydromyricetin. It is a secondary alpha-hydroxy ketone and a dihydromyricetin. It is an enantiomer of a (+)-dihydromyricetin.
chebi: The (2<i>S</i>,3<i>S</i>)-stereoisomer of dihydromyricetin.
wikipedia: Ampelopsin, also known as dihydromyricetin and DHM, when used as an herbal medicine, is a flavanonol, a type of flavonoid. It is extracted from the Japanese raisin tree and found in Ampelopsis species japonica, megalophylla, and grossedentata; Cercidiphyllum japonicum;  Hovenia dulcis; Rhododendron cinnabarinum; some Pinus species; and some Cedrus species, as well as in Salix sachalinensis.
Hovenia dulcis has been used in traditional Japanese, Chinese, and Korean medicines to treat fever, parasitic infection, as a laxative, and a treatment of liver diseases, and as a hangover treatment. Methods have been developed to extract ampelopsin on a larger scale, and laboratory research has been conducted with the compound to see if it might be useful as a drug in any of the conditions for which the parent plant has been traditionally used.