JAZL/ChemGist-CHON huggingface dataset:
Compound: 849762-24-9
SMILES: O=C1C(=CC(=O)C=C1)COC(=O)CC(C)C
InChIKey: JVMUMZYOAWLJQW-UHFFFAOYSA-N
Synonyms: 849762-24-9, Blattellaquinone, gentisyl quinone isovalerate, DTXSID00464047, V44AK4849M, (3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate, RefChem:905924, DTXCID60414866, (3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate, MFCD08752330, (3,6-dioxocyclohexa-1,4-dienyl)methyl 3-methylbutanoate, Gentisylquinone isovalerate, (3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 3-Methylbutanoate; Gentisylquinone Isovalerate;, orb2563889, SCHEMBL29827106, AKOS015998955, HY-W561401, AS-18568, SY225924, DB-299666, CS-0673024, F211139, Q804386, Butanoic acid, 3-methyl-, (3,6-dioxo-1,4-cyclohexadien-1-yl)methyl ester, BUTANOICACID, 3-METHYL-, (3,6-DIOXO-1,4-CYCLOHEXADIEN-1-YL)METHYL ESTER
Theoretical properties:
molecular_formula: C12H14O4
molecular_weight: 222.24 g/mol
exact_mass: 222.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 60.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Blattellaquinone, also known as gentisyl quinone isovalerate, is a sex pheromone of the German cockroach (Blattella germanica). Blattellaquinone is secreted by females to attract male cockroaches.
Compound: Aspalathin
SMILES: O=C(c1c(O)c(c(O)cc1O)[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)CCc3cc(O)c(O)cc3
InChIKey: VCPUQYKWJRESOC-VJXVFPJBSA-N
Synonyms: Aspalathin, 6027-43-6, CHEBI:79078, 3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one, 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)phenyl)propan-1-one, RefChem:114658, (1S)-1,5-anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol, SCHEMBL1933939, SCHEMBL29349895, DTXSID90726949, VCPUQYKWJRESOC-VJXVFPJBSA-N, NSC791581, NSC-791581, XA166975, Aspalathin, primary pharmaceutical reference standard, 1-(3-C-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-1-propanone, 3-(3,4-Dihydroxyphenyl)-1-(3-?-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone, 3-(3,4-dihydroxyphenyl)-3'-beta-D-glucopyranosyl-2',4',6'-trihydroxypropiophenone, 3-(3,4-Dihydroxyphenyl)-1-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)propan-1-one, 3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one, Aspalathin; 1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(3-ss-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-; Propiophenone, 3-(3,4-dihydroxyphenyl)-3'-ss-D-glucopyranosyl-2',4',6'-trihydroxy- (7CI,8CI); 3-(3,4-Dihydroxyphenyl)-1-(3-ss-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-p
Theoretical properties:
molecular_formula: C21H24O11
molecular_weight: 452.4 g/mol
exact_mass: 452.13186158 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 208 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aspalathin is a member of the class of dihydrochalcones that is the 2-C-beta-D-glucopyranide of phloroglucinol and which is substituted at position 4 by a 3-(3,4-dihydroxyphenyl)propanoyl group. A metabolite of red bush, Aspalathus linearis (and present in the herbal tea made from the leaves), aspalathin exhibits significant hypoglycemic activity. It has a role as an antioxidant, a hypoglycemic agent, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a plant metabolite. It is a C-glycosyl compound, a polyketide, a polyphenol, a member of catechols and a member of dihydrochalcones.
chebi: A member of the class of dihydrochalcones that is the 2-<em>C</em>-β-<small>D</small>-glucopyranide of phloroglucinol and which is substituted at position 4 by a 3-(3,4-dihydroxyphenyl)propanoyl group. A metabolite of red bush, <em>Aspalathus linearis</em> (and present in the herbal tea made from the leaves), aspalathin exhibits significant hypoglycemic activity.
wikipedia: Aspalathin is a C-linked dihydrochalcone glucoside found in rooibos tea, a herbal tea prepared from the South African rooibos plant, Aspalathus linearis (Fabaceae).
It was first isolated in 1965 by chromatography.
It has demonstrated antidiabetic activity.
Compound: Nothofagin
SMILES: O=C(c1c(O)c(c(O)cc1O)[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)CCc3ccc(O)cc3
InChIKey: VZBPTZZTCBNBOZ-VJXVFPJBSA-N
Synonyms: Nothofagin, 11023-94-2, 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one, 3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one, 1-(3-beta-D-Glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(4-hydroxyphenyl)-1-propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)phenyl)propan-1-one, RefChem:166807, CHEMBL4082869, 1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one, 3'-C-glucosylphloretin, orb1684369, SCHEMBL26565365, SCHEMBL29383717, DTXSID401027257, BDBM50235138, MFCD30186590, NSC791582, AKOS027446309, AT36573, EBC-615445, FS-8058, NSC-791582, DA-66196, FN167471, SY455727, HY-113919, CS-0064186, (1S)-1,5-Anhydro-1-{2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl}-D-glucitol, 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)propan-1-one, 3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]phenyl]-1-propanone, 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propan-1-one, E7F
Theoretical properties:
molecular_formula: C21H24O10
molecular_weight: 436.4 g/mol
exact_mass: 436.13694696 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 188 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: Nothofagin is a dihydrochalcone. It is a C-linked phloretin glucoside found in rooibos (Aspalathus linearis)
and New Zealand red beech (Nothofagus fusca).  It is a phenolic antioxidant.
Compound: TERT-BUTYL FORMATE
SMILES: O=COC(C)(C)C
InChIKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N
Synonyms: TERT-BUTYL FORMATE, 762-75-4, Formic acid, 1,1-dimethylethyl ester, t-Butyl formate, J5BC8DA85J, DTXSID4024690, DTXCID304690, RefChem:894660, 212-105-0, Formic acid, tert-butyl ester, TERT-BUTYLOXYCARBONYL GROUP, Formic acid tert-butyl ester, Formic acid-tert-butyl ester, MFCD00003290, Formate, t-butyl-, EINECS 212-105-0, tet.-Butyl formate, H-Boc, H-t-Boc, tertiary butyl formate, Butyl formate, tert-, 1,1-dimethylethyl formate, tert-Butyl formate, 99%, UNII-J5BC8DA85J, 2-Methyl-2-propyl formate, SCHEMBL1670, SCHEMBL1671, tert-Butyl alcohol, formate, TERTIARY BUTOXY CARBONYL, CHEMBL1236200, Tox21_200359, AKOS026730729, DB02768, NCGC00091681-01, NCGC00091681-02, NCGC00091681-03, NCGC00257913-01, AS-87984, CAS-762-75-4, DB-056042, NS00037772, tert-Butyl formate, purum, >=98.5% (GC), G77249, Q5238768, Formic acid, 1,1-dimethylethyl ester; tert-butyl formate, InChI=1/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H
Theoretical properties:
molecular_formula: C5H10O2
molecular_weight: 102.13 g/mol
exact_mass: 102.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TERT-BUTYL FORMATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: tert-Butyl acetate, t-butyl acetate or TBAc is a colorless flammable liquid with a camphor- or blueberry-like smell.  It is used as a solvent in the production of lacquers, enamels, inks, adhesives, thinners and industrial cleaners.  It has recently gained EPA volatile organic compound (VOC) exempt status.
It is manufactured from acetic acid and isobutylene. An attempt at Fischer esterification would lead to elimination of tert-butyl alcohol to isobutylene.
Butyl acetate has four isomers (or five, including stereoisomers): tert-butyl acetate, n-butyl acetate, isobutyl acetate, and sec-butyl acetate (two enantiomers).
Compound: 1-Cyclooctene
SMILES: C1=CCCCCCC1
InChIKey: URYYVOIYTNXXBN-UHFFFAOYSA-N
Synonyms: 1-Cyclooctene, RefChem:1055317, 1-Cyclooctene #, NCIOpen2_000391, SCHEMBL11930, SCHEMBL11931, SCHEMBL27858, SCHEMBL27859, SCHEMBL147942, SCHEMBL153391, SCHEMBL191079, SCHEMBL287213, SCHEMBL975083, SCHEMBL4100698, SCHEMBL9834609, SCHEMBL11903102, SCHEMBL16756632, SCHEMBL17911646, DB-400755, NS00007345, NS00112579
Theoretical properties:
molecular_formula: C8H14
molecular_weight: 110.20 g/mol
exact_mass: 110.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A cycloalkene with an eight-membered ring.
wikipedia: The molecular formula C8H14 (molar mass: 110.20 g/mol) may refer to:

Allylcyclopentane
Biisobutenyl
Bimethallyl
Cyclooctenes
cis-Cyclooctene
trans-Cyclooctene
Methylcycloheptene
Methylenecycloheptane
1,7-Octadiene
Octynes
1-Octyne
2-Octyne
3-Octyne
4-Octyne
Bicyclooctane
Bicyclo[2.2.2]octane
Bicyclo[3.3.0]octane (polyquinane)
Bicyclo[3.2.1]octane
Compound: Orcinol
SMILES: Oc1cc(O)cc(c1)C
InChIKey: OIPPWFOQEKKFEE-UHFFFAOYSA-N
Synonyms: Orcinol, 3,5-Dihydroxytoluene, 504-15-4, 5-METHYLRESORCINOL, 1,3-Dihydroxy-5-methylbenzene, Orcin, 1,3-Benzenediol, 5-methyl-, 5-Methyl-1,3-benzenediol, 3-Hydroxy-5-methylphenol, 3,5-Toluenediol, DTXSID2060123, CHEBI:16536, NSC-12441, 534PMB3438, RefChem:168440, DTXCID0040830, 207-984-2, 5-methylbenzene-1,3-diol, 5-Methylresorcin, Resorcinol, 5-methyl-, MFCD00002291, 5-Methylresorcinol anhydrous, NSC 12441, 5-Methyl Resorcinol, 5-Methyl-1,3-dihydroxybenzene, 3,5-Dihydroxy-toluene, 5-Methyl-benzene-1,3-diol, 3,5-Dihydroxytoluene Anhydrous, Orcinol, 5-methylresorcinol, EINECS 207-984-2, BRN 1071903, Oricinol, Orcine, AI3-23954, UNII-534PMB3438, 5-methyl-resorcinol, resorcinol monohydrate, Orcinol, 97%, ORCINOL [MI], 5-methylbenzen-1,3-diol, WLN: QR CQ E1, SCHEMBL68497, 4-06-00-05892 (Beilstein Handbook Reference), 5-Methylresorcinol, anhydrous, SCHEMBL596855, CHEMBL110059, orb1303808, SCHEMBL2432721, SCHEMBL7722362, HMS5086A21, HY-D0168, NSC12441, BBL027377, BDBM50104667, c0155, EBC-46087, s9329, SBB006928, STL146540, 1,?3-?Dihydroxy-?5-?methylbenzene, AKOS000280922, 1,5-DIHYDROXY-3-METHYLBENZENE, CCG-266088, CS-W008652, FD33936, AC-10290, AS-14515, ST058419, SY002780, DB-022064, M0426, M1235, NS00032059, EN300-67390, C00727, H11838, F005921, Q412476, F0001-1314, Z1079442080, 1,3-Dihydroxy-5-methylbenzene; 3,5-Dihydroxytoluene; 5-Methylresorcinol, InChI=1/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H
Theoretical properties:
molecular_formula: C7H8O2
molecular_weight: 124.14 g/mol
exact_mass: 124.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0028 [mmHg]
Descriptions:
pubchem: Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.
chebi: A 5-alkylresorcinol in which the alkyl group is specified as methyl.
chembl: ORCINOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Orcinol is an organic compound with the formula CH3C6H3(OH)2. It occurs in many species of lichens including Roccella tinctoria and Lecanora. Orcinol has been detected in the "toxic glue" of the ant species Camponotus saundersi. It is a colorless solid. It is related to resorcinol, 1,3-C6H4(OH)2.
Compound: celiprolol
SMILES: O=C(N(CC)CC)Nc1cc(c(OCC(O)CNC(C)(C)C)cc1)C(=O)C
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Synonyms: celiprolol, 56980-93-9, Celiprololum, Celiprolol PCH, UL/1677, RHC-5320A, ACER002 FREE BASE, DRB57K47QC, ACER-002 FREE BASE, DTXSID3020259, ST1396, N'-(3-Acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethylurea, Urea, N'-(3-acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethyl-, 1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea, 1-(3-acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-3,3-diethylurea, RefChem:124293, DTXCID90259, REV5320A, REV 5320A, C07AB08, 260-497-7, 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea, Celiprolol (INN), CELIPROLOL [INN], 3-(3-acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-1,1-diethylurea, ST-1396, Celiprolol [INN:BAN], Celiprololum [INN-Latin], 3-[3-acetyl-4-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)phenyl]-1,1-diethylurea, CCRIS 3400, RHC 5320 A, EINECS 260-497-7, UNII-DRB57K47QC, BRN 2776298, Edsivo, CELIPROLOL [MI], GlyTouCan:G81508MR, CELIPROLOL [VANDF], CELIPROLOL [WHO-DD], SCHEMBL49415, CHEMBL27810, GTPL9064, SCHEMBL29408752, CHEBI:94461, JOATXPAWOHTVSZ-UHFFFAOYSA-N, G81508MR, REV 5320, BDBM50470842, EBC-26863, AKOS015917778, DB04846, NCGC00344562-02, DB-052996, HY-119873, CS-0078214, NS00010514, D07660, EN300-19765921, L013433, Q420586, BRD-A95602221-003-01-3, BRD-A95602221-003-02-1, CELIPROLOL HYDROCHLORIDE IMPURITY C [EP IMPURITY], N'-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylurea, N-[3-acetyl-4-[(2RS)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-N'-tert-butylurea, RS)-N'-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N,N-diethylurea
Theoretical properties:
molecular_formula: C20H33N3O4
molecular_weight: 379.5 g/mol
exact_mass: 379.24710654 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 27
topological_polar_surface_area: 90.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 120-122
Descriptions:
pubchem: 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea is an aromatic ketone.
chembl: CELIPROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Celiprolol is a medication in the class of beta blockers, used in the treatment of high blood pressure. It has a unique pharmacology: it is a selective β1 receptor antagonist, but a β2 receptor partial agonist.  It is also a weak α2 receptor antagonist.
It was patented in 1973 and approved for medical use in 1982.
Compound: METHYL PHENYLACETATE
SMILES: O=C(OC)Cc1ccccc1
InChIKey: CRZQGDNQQAALAY-UHFFFAOYSA-N
Synonyms: METHYL PHENYLACETATE, 101-41-7, Methyl 2-phenylacetate, Benzeneacetic acid, methyl ester, Methyl benzeneacetate, Phenylacetic Acid Methyl Ester, Methyl alpha-toluate, Methyl phenylethanoate, Methyl benzeneethanoate, Phenylacetic acid, methyl ester, Acetic acid, phenyl-, methyl ester, FEMA No. 2733, NSC 401667, D4PDC41X96, DTXSID1044352, NSC-9405, NSC-401667, DTXCID9024352, RefChem:6026, 202-940-9, Phenyl-acetic acid methyl ester, MFCD00008453, Methyl .alpha.-toluate, WLN: 1OV1R, methyl phenyl acetate, Methyl 2-phenyl acetate, METHYLPHENYLACETATE, EINECS 202-940-9, UNII-D4PDC41X96, Mephaneine, AI3-01971, methyl a-toluate, methy phenylacetate, methyl benzylformate, Methyl-2-phenylacetate, EC 202-940-9, SCHEMBL4675, SCHEMBL294835, SCHEMBL301328, orb1692739, SCHEMBL1196446, SCHEMBL1443509, SCHEMBL2642315, CHEMBL3189123, 2-Phenylacetic acid methyl ester, FEMA 2733, HSDB 8384, Methyl ester of Phenylacetic acid, NSC9405, CHEBI:167404, METHYL PHENYLACETATE [FCC], METHYL PHENYLACETATE [FHFI], alpha-phenylacetic acid methyl ester, Tox21_300792, BBL010506, NSC401667, SBB058223, STL146152, AKOS000119976, CS-W018528, FM14516, Methyl phenylacetate, analytical standard, NCGC00248170-01, NCGC00254696-01, CAS-101-41-7, HY-76063, Methyl phenylacetate, >=98%, FCC, FG, PD157967, PHENYLACETIC ACID METHYL ESTER [MI], NS00001353, P0125, ST50824226, D77850, Methyl phenylacetate, ReagentPlus(R), >=99%, Q390681, Methyl phenylacetate, Vetec(TM) reagent grade, 98%, InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
Theoretical properties:
molecular_formula: C9H10O2
molecular_weight: 150.17 g/mol
exact_mass: 150.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Honey, jasmine odor
boiling_point: 215 °C
density: 1.062 g/mL
solubility: Soluble in most organic solvents; 1:6 in 60% alcohol; insoluble in water, glycerin and propylene glycol.
vapor_pressure: 0.16 [mmHg]
Descriptions:
pubchem: Methyl benzeneacetate is a member of benzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl phenylacetate is an organic compound that is the methyl ester of phenylacetic acid, with the structural formula C6H5CH2CO2CH3.  It is a colorless liquid that is only slightly soluble in water, but soluble in most organic solvents.
Methyl phenylacetate has a strong odor similar to honey.   This compound also occurs in brandy, capsicum, coffee, honey, pepper, and some wine. It is used in the flavor industry and in perfumes to impart honey scents.
Methyl phenyldiazoacetate, precursor to cyclopropanation agents, is prepared by treating methyl phenylacetate with p-acetamidobenzenesulfonyl azide in the presence of base.
Compound: Anisatin
SMILES: O=C1O[C@H]2[C@](O)([C@]3(C(=O)OC3)[C@@]4([C@]([C@H]1O)([C@@H](C[C@H]4O)C)C2)O)C
InChIKey: GEVWHIDSUOMVRI-QWNPAUMXSA-N
Synonyms: Anisatin, W9K8802FZL, DTXSID6058396, (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione, (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro(9-oxatricyclo(6.3.1.01,5)dodecane-6,3'-oxetane)-2',10-dione, RefChem:558132, DTXCID7032135, 4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro(oxetane-3,6'-tricyclo(6.3.1.01,5)dodecane)-4,10'-dione, 5230-87-5, aniasatin, (-)-Anisatin, UNII-W9K8802FZL, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-beta,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-alpha,5-beta,6a-beta,7-beta-tetrahydroxy-, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-, SCHEMBL638960, CHEMBL220362, orb1991957, GEVWHIDSUOMVRI-QWNPAUMXSA-N, HY-N9506, BDBM50476092, MSK169186, AKOS040734796, DA-50486, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,7beta,9alpha,9abeta))-, CS-0182027, NS00075481, G18467, Q2850134, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-1,5,6a,7-Tetrahydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione, 4A.BETA.,5,6A,7,8,9-HEXAHYDRO-1.ALPHA.,5.BETA.,6A.BETA.,7.BETA.-TETRAHYDROXY-5,9.ALPHA.-DIMETHYLSPIRO(6H-4,9A-METHANOCYCLOPENT(D)OXOCIN-6,3'-OXETANE)-2,2'(1H)-DIONE
Theoretical properties:
molecular_formula: C15H20O8
molecular_weight: 328.31 g/mol
exact_mass: 328.11581759 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A sesquiterpene lactone with formula C<small><sub>15</sub></small>H<small><sub>20</sub></small>O<small><sub>8</sub></small>. It is a neurotoxic natural product found in plants of the family <em>Illiciaceae</em>.
chembl: ANIASATIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anisatin is an extremely toxic, insecticidally active component of the shikimi plant. The lethal dose is 1 mg/kg (i.p.) in mice. Symptoms begin to appear about 1–6 hours after ingestion, beginning with gastrointestinal ailments, such as diarrhea, vomiting, and stomach pain, followed by nervous system excitation, seizures, loss of consciousness, and respiratory paralysis, which is the ultimate cause of death.
SMILES: O=[N+]([O-])[O-].[NH3+]C
InChIKey: WPHINMYYTFDPIA-UHFFFAOYSA-O
Theoretical properties:
molecular_formula: CH6N2O3
molecular_weight: 94.07 g/mol
exact_mass: 94.03784206 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 90.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
Compound: Pyrimido[1,2-a]purin-10(1H)-one
SMILES: O=c1n2c(nc3c1[nH]cn3)nccc2
InChIKey: ZREGNVKUSNORFO-UHFFFAOYSA-N
Synonyms: Pyrimido[1,2-a]purin-10(1H)-one, 103408-45-3, Pyrimido[1,2-a]purin-10(3H)-one, Pyrimido(1,2-a)purin-10(1H)-one, DTXSID60145820, pyrimido(1,2-a)purin-10(3h)-one, M1G cpd, M(1)G cpd, RefChem:930374, DTXCID0068311, 1H-pyrimido[1,2-a]purin-10-one, m1g, Pyrimido[1,2-a]purin-10(3H)-one; M1G;, starbld0001531, pyrimido[1,2-a]purin-10-one, SCHEMBL23648120, SCHEMBL30089575, CHEBI:181345, CHEBI:233250, DEA40845, AKOS006276407, 3H-pyrimido[1,2-alpha]purin-10-one, pyrimido[1,2-alpha]purin-10(3H)-one, DB-266704, 1H,10H-PYRIMIDO[1,2-A]PURIN-10-ONE, Q4043340
Theoretical properties:
molecular_formula: C8H5N5O
molecular_weight: 187.16 g/mol
exact_mass: 187.04940980 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 73.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pyrimido[1,2-a]purin-10(1H)-one is an oxopurine.
Compound: 1,2-Dehydrotestololactone
SMILES: O=C1C=C2C(C3C(C4C(OC(=O)CC4)(C)CC3)CC2)(C)C=C1
InChIKey: BPEWUONYVDABNZ-UHFFFAOYSA-N
Synonyms: 1,2-Dehydrotestololactone, Teslak, .DELTA.1-Testololactone, .DELTA.1-Dehydrotestolactone, .DELTA.1-Dehydrotestololactone, NSC 12173, NSC 23759, CHEMBL166839, DTXSID10859561, BPEWUONYVDABNZ-UHFFFAOYSA-N, 17a-Oxa-D-homoandrosta-1,4-diene-3,17-dione, 13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3-oxo-, .delta.-lactone, 13-Hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid .delta.-lactone, 10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione #, 10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-phenanthro[2,1-b]pyran-2,8(4bH)-dione, 2H-Phenanthro(2,1-b)pyran-2,8(4bH)-dione, 3,4,4a,5,6,10a,10b,11,12,12a-decahydro-10a,12a-dimethyl-, , [4aS-(4a.alpha.,4b.beta.,10a.beta.,10b.alpha.,12a.beta.)]-
Theoretical properties:
molecular_formula: C19H24O3
molecular_weight: 300.4 g/mol
exact_mass: 300.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
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.