JAZL/ChemGist-CHON huggingface dataset:
Compound: NONANAL
SMILES: O=CCCCCCCCC
InChIKey: GYHFUZHODSMOHU-UHFFFAOYSA-N
Synonyms: NONANAL, 124-19-6, 1-Nonanal, Pelargonaldehyde, Nonanaldehyde, Nonyl aldehyde, n-Nonanal, n-Nonaldehyde, Nonaldehyde, Nonylaldehyde, Pelargonic aldehyde, Nonylic aldehyde, 1-Nonaldehyde, Nonanoic aldehyde, Aldehyde C-9, 1-Nonyl aldehyde, C-9 aldehyde, n-Nonylaldehyde, Nonoic aldehyde, FEMA No. 2782, NCI-C61018, DTXSID9021639, 2L2WBY9K6T, C9 ALDEHYDE, NSC-5518, DTXCID801639, CHEBI:84268, RefChem:6072, 204-688-5, Aldehyde C9, NONYL ALDEHYDE,N-, NSC 5518, MFCD00007030, NSC5518, CCRIS 664, HSDB 7229, EINECS 204-688-5, UNII-2L2WBY9K6T, BRN 1236701, non-aldehyde, AI3-04859, Nonanal (Standard), n-Nonan-1-al, Nonyl aldehyde, n-, Nonanal, 95%, NONANAL [HSDB], NONANAL [FCC], N-NONANAL [FHFI], EC 204-688-5, WLN: VH8, Nonanal, analytical standard, SCHEMBL22860, SCHEMBL74679, Nonanal, >=95%, FCC, 4-01-00-03352 (Beilstein Handbook Reference), SCHEMBL350607, orb1682011, orb3025254, QSPL 015, SCHEMBL4419609, SCHEMBL5316010, SCHEMBL5705911, SCHEMBL6930763, SCHEMBL9353136, CHEMBL2228376, SCHEMBL27936187, SCHEMBL28376186, SCHEMBL28757660, HY-N8016R, Nonanal, natural, >=98%, FG, HY-N8016, RIC55236, Tox21_303603, LMFA06000040, MSK014362, SBB059872, AKOS009158987, EBC-617007, FN10888, FS-3913, MSK014362-1000M, NCGC00257442-01, BP-31179, CAS-124-19-6, DA-66171, SY016777, DB-041769, CS-0138979, N0296, NS00008804, ST51046137, Aldehyde C9, Nonyl aldehyde, Pelargonaldehyde, Aldehyde C9; Nonyl aldehyde; Pelargonaldehyde, Aldehyde C9 Solution in Methanol, 1000ug/mL, EN300-135251, Q419668
Theoretical properties:
molecular_formula: C9H18O
molecular_weight: 142.24 g/mol
exact_mass: 142.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 10
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Orange-rose odor
boiling_point: 374 to 378 °F at 760 mmHg (NTP, 1992)
melting_point: 145 °F (NTP, 1992)
density: 0.8264 at 72 °F (NTP, 1992) - Less dense than water; will float
solubility: Insoluble (<1mg/ml) (NTP, 1992)
flash_point: 182 °F (NTP, 1992)
vapor_pressure: 0.37 [mmHg]
Descriptions:
pubchem: Nonanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has a role as a plant metabolite and a human metabolite. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde. It is functionally related to a nonanoic acid.
chebi: A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism.
chembl: NONANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nonanal is an organic compound with the chemical formula CH3(CH2)7CHO.  It is one of several isomers, all are colorless oil.  The nonanals are classified as aldehydes.  The linear nonanal is produced commercially by the hydroformylation of 1-octene.  It is used as a fragrance.
Compound: Penguinone
SMILES: O=C1C=C(C(C)(C)C(=C1)C)C
InChIKey: RHIYIMQPIGYWEK-UHFFFAOYSA-N
Synonyms: Penguinone, 34014-87-4, 3,4,4,5-Tetramethyl-2,5-cyclohexadien-1-one, JZ985K46ZX, DTXSID70502708, RefChem:1065653, DTXCID60453518, 3,4,4,5-Tetramethylcyclohexa-2,5-dien-1-one, 2,5-Cyclohexadien-1-one, 3,4,4,5-tetramethyl-, 3,4,4,5-Tetramethyl-2,5-cyclohexadienone, 3,4,4,5-tetramethylcyclohexa-2,5-dienone, 3,4,4,5-Tetramethyl-2,5-cyclohexadien-1-ON
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Penguinone is an organic compound with the molecular formula C10H14O. Its name comes from the fact that its 2-dimensional molecular structure resembles a penguin.
The suffix "-one" indicates that it is a ketone. The systematic name of the molecule is 3,4,4,5-tetramethylcyclohexa-2,5-dienone.
Although it is a dienone and thus has the necessary structure for a dienone–phenol rearrangement, the methyl groups in positions 3 and 5 of the ring block the movement of the group at position 4, so even the action of trifluoroacetic acid will not cause transformation to a phenol.
Compound: Homocitric acid
SMILES: O=C(O)C(O)(CC(=O)O)CCC(=O)O
InChIKey: XKJVEVRQMLKSMO-UHFFFAOYSA-N
Synonyms: Homocitric acid, 3562-74-1, 1,2,4-Butanetricarboxylic acid, 2-hydroxy-, CHEBI:17852, DTXSID10331413, (+-)-Homocitric acid, RefChem:905510, DTXCID60811851, 2-hydroxybutane-1,2,4-tricarboxylic acid, 5883XD8HH4, 2-hydroxy-1,2,4-butanetricarboxylic acid, SCHEMBL111251, UNII-5883XD8HH4, (+/-)-HOMOCITRIC ACID, HOMOCITRIC ACID, (+/-)-, NS00126640, Q10860888
Theoretical properties:
molecular_formula: C7H10O7
molecular_weight: 206.15 g/mol
exact_mass: 206.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 14
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Homocitric acid is a tricarboxylic acid. It is a conjugate acid of a homocitrate(1-).
wikipedia: Homocitric acid is an organic compound with the formula HOC(CO2H)(CH2CO2H)(C2H4CO2H).  This tricarboxylic acid occurs naturally as a component of the iron-molybdenum cofactor of certain nitrogenase proteins.  Biochemists often refer to this cofactor as homocitrate, which is the conjugate bases that predominate in neutral aqueous solutions of this species.
The molecule is related to citric acid by the addition of one methylene unit, hence the prefix "homo." Unlike citric acid, homocitric acid is chiral.  The acid exists in equilibrium with the lactone.
SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIKey: PXGPLTODNUVGFL-YNNPMVKQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A prostaglandins F<small><sub>α</sub></small> that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor.
chembl: DINOPROST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: SX-3228
SMILES: O=c1[nH]c2c(CN(Cc3ccccc3)CC2)cc1-c4oc(OC)nn4
InChIKey: BZLLVTYOOJNQIF-UHFFFAOYSA-N
Synonyms: SX-3228, 156364-04-4, SX 3228, 5,6,7,8-Tetrahydro-3-(5-methoxy-1,3,4-oxadiazol-2-yl)-6-(phenylmethyl)-1,6-naphthyridin-2(1H)-one, 1,6-Naphthyridin-2(1H)-one, 5,6,7,8-tetrahydro-3-(5-methoxy-1,3,4-oxadiazol-2-yl)-6-(phenylmethyl)-, A5XC39S5SP, DTXSID301027242, RefChem:186920, DTXCID501511518, 6-BENZYL-3-(5-METHOXY-1,3,4-OXADIAZOL-2-YL)-1,5,7,8-TETRAHYDRO-1,6-NAPHTHYRIDIN-2-ONE, UNII-A5XC39S5SP, orb1708443, SCHEMBL8560461, GGA36404, AKOS040739498, DA-78131, HY-100291, CS-0018443, Q7395228
Theoretical properties:
molecular_formula: C18H18N4O3
molecular_weight: 338.4 g/mol
exact_mass: 338.13789045 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 80.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: SX-3228 is a sedative and hypnotic drug used in scientific research. It has similar effects to sedative-hypnotic benzodiazepine drugs, but is structurally distinct and so is classed as a nonbenzodiazepine hypnotic.
SX-3228 is a subtype-selective GABAA positive allosteric modulator acting primarily at the α1 subtype. It thus has similar effects to other α1-selective drugs such as zolpidem and zaleplon in animal studies. It only partly substitutes for ethanol, and is a strong sedative-hypnotic with only limited anxiolytic effects which appear only at doses that also produce significant sedation.
Compound: Dimethylamphetamine
SMILES: N(C(Cc1ccccc1)C)(C)C
InChIKey: OBDSVYOSYSKVMX-UHFFFAOYSA-N
Synonyms: Dimethylamphetamine, N,N-dimethylamphetamine, 4075-96-1, N,N,alpha-Trimethylphenethylamine, IYE3F3MHCU, N,N,alpha-Trimethylbenzeneethanamine, dimethyl(1-phenylpropan-2-yl)amine, J14.522J, PHENETHYLAMINE, N,N,alpha-TRIMETHYL-, DTXSID40860201, N-methyl-methamphetamine, RefChem:588514, DTXCID60202826, N,N-dimethyl-1-phenylpropan-2-amine, 1-Phenyl-2-dimethylaminopropane, 2-Dimethylamino-1-phenylpropane, 1-Phenyl-2-dimethylamino-propan, Phenethylamine, N,N,.alpha.-trimethyl-, N,N-DMA (hydrochloride), UNII-IYE3F3MHCU, alpha-Phenyl-beta-dimethyl amino propane, BRN 1938312, 1-Phenyl-2-dimethylamino-propan [German], Dimethylpropamine, (+-)-N,N-Dimethylamphetamine, NCGC00160430-01, Benzeneethanamine, N,N,alpha-trimethyl-, Benzeneethanamine, N,N,.alpha.-trimethyl-, NCIOpen2_000819, SCHEMBL727641, SCHEMBL6936003, DEA No. 1480, NIOSH/SI3800050, CHEBI:173436, OBDSVYOSYSKVMX-UHFFFAOYSA-N, benzene, (2-dimethylamino)propyl-, (+/-)-DIMETHYLAMPHETAMINE, dl-1-Phenyl-2-dimethylaminopropane, N,N,alpha-Trimethyl-Phenethylamine, STK664810, alpha-Phenyl-beta-dimethylaminopropane, AKOS005536002, dimethyl(1-methyl-2-phenylethyl)amine, (+-)-N,N,alpha-Trimethylphenethylamine, (+/-)-N,N-DIMETHYLAMPHETAMINE, NCGC00160430-02, ST091601, NS00017905, NS00076819, SI38000500, C22825, Phenethylamine, N,N,alpha-trimethyl-, (+-)-, AB01326568-02, Q27280952
Theoretical properties:
molecular_formula: C11H17N
molecular_weight: 163.26 g/mol
exact_mass: 163.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dimethylamphetamine is a member of amphetamines.
wikipedia: Dimethylamphetamine (Metrotonin), also known as dimetamfetamine (INN), dimephenopan and N,N-dimethylamphetamine, is a stimulant drug of the phenethylamine and amphetamine chemical classes. Dimethylamphetamine has weaker stimulant effects than amphetamine or methamphetamine and is considerably less addictive and less neurotoxic compared to methamphetamine. However, it still retains some mild stimulant effects and abuse potential, and is illegal in both the United States and Australia.
Dimethylamphetamine has occasionally been found in illicit methamphetamine laboratories, but is usually an impurity rather than the desired product. It may be produced by accident when methamphetamine is synthesised by N-methylation of dextroamphetamine if the reaction temperature is too high or an excess of methylating agent is used.
It is said to be a prodrug of methamphetamine and amphetamine, which are minor metabolites.
Compound: Desosamine
SMILES: O=C[C@H](O)[C@@H](N(C)C)C[C@H](O)C
InChIKey: VTJCSBJRQLZNHE-CSMHCCOUSA-N
Synonyms: Desosamine, D-Desosamine, 5779-39-5, 3,4,6-trideoxy-3-(dimethylamino)-d-xylo-hexose, D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)-, 3NR0662443, CHEBI:32540, DTXSID90206478, RefChem:132274, GlyTouCan:G48903ZF, DTXCID90128969, G48903ZF, UNII-3NR0662443, PIKROCIN, (2R,3S,5R)-3-(dimethylamino)-2,5-dihydroxyhexanal, DESOSAMINE [MI], SCHEMBL136024, VTJCSBJRQLZNHE-CSMHCCOUSA-N, MD58368, 3,4,6-trideoxy-3-dimethylamino-d-xylohexose, 3,4,6-trideoxy-3-dimethylamino-D-xylo-hexose, Q5264872
Theoretical properties:
molecular_formula: C8H17NO3
molecular_weight: 175.23 g/mol
exact_mass: 175.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 60.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Desosamine is an amino sugar.
wikipedia: Desosamine is a 3-(dimethylamino)-3,4,6-trideoxyhexose found in certain macrolide antibiotics (contain a high level of microbial resistance) such as the commonly prescribed erythromycin, azithromycin, clarithromycin, methymycin, narbomycin, oleandomycin, picromycin and roxithromycin. As the name suggests, these macrolide antibiotics contain a macrolide or lactone ring and they are attached to the ring desosamine which is crucial for bactericidal activity. The biological action of the desosamine-based macrolide antibiotics is to inhibit the bacterial ribosomal protein synthesis. These antibiotics which contain desosamine are widely used to cure bacterial infections in human respiratory system, skin, muscle tissues, and urethra.
Compound: SCHEMBL30750754
SMILES: O=C1OC(C(C=CC=CC=CC=CC=CC=CC=CC(OC2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)CC3OC(CC(CC(CC(CC(CCCC(C1)=O)=O)O)O)O)(O)CC(O)C3C(=O)O)C)C(CC(C(O)CC(=O)c4ccc(N)cc4)C)C
InChIKey: YKSVGLFNJPQDJE-ONLHTITHSA-N
Synonyms: SCHEMBL30750754
Theoretical properties:
molecular_formula: C59H84N2O18
molecular_weight: 1109.3 g/mol
exact_mass: 1108.57191383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 20
rotatable_bond_count: 10
heavy_atom_count: 79
topological_polar_surface_area: 356 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: BIPHENYLENE
SMILES: c-12c(-c3ccccc13)cccc2
InChIKey: IFVTZJHWGZSXFD-UHFFFAOYSA-N
Synonyms: BIPHENYLENE, 259-79-0, Diphenylene, Cyclobutadibenzene, Dibenzocyclobutadiene, 1,1'-Biphenylene, UNII-0Z64I7D5M2, 0Z64I7D5M2, NSC 101862, NSC-101862, DTXSID3059765, CHEBI:33079, Biphenylene (8CI)(9CI), Biphenylene (8CI), RefChem:119911, DTXCID3037412, 690-155-6, IFVTZJHWGZSXFD-UHFFFAOYSA-N, InChI=1/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8, MFCD00001110, biphenylen, Biphenylene, 99%, SCHEMBL8493, NCIOpen2_001701, SCHEMBL49870, SCHEMBL49871, SCHEMBL451060, orb3023630, SCHEMBL1350657, SCHEMBL1664629, SCHEMBL9503298, SCHEMBL15062393, SCHEMBL15062485, SCHEMBL15062516, SCHEMBL15062522, SCHEMBL15062530, SCHEMBL15062622, SCHEMBL15062680, SCHEMBL15062683, SCHEMBL29437946, SCHEMBL29711875, NSC101862, AKOS004907822, AC-26543, AS-56289, ST048773, SY020122, DB-307648, B6284, CS-0155947, NS00113990, ST45022227, F21332, F222800, Q3560509
Theoretical properties:
molecular_formula: C12H8
molecular_weight: 152.19 g/mol
exact_mass: 152.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Biphenylene is an ortho-fused polycyclic arene and an ortho-fused tricyclic hydrocarbon.
wikipedia: Biphenylene is an organic compound with the formula (C6H4)2. It is a pale, yellowish solid with a hay-like odor. Despite its unusual structure, it behaves like a traditional polycyclic aromatic hydrocarbon.
SMILES: O=C/1N[C@@H](C(=O)O)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](/C=C/C(=C/[C@@H]([C@@H](OC)Cc2ccccc2)C)/C)[C@@H](C(N[C@H](CCC(N(\C1=C/C)C)=O)C(=O)O)=O)C)CCCNC(=N)N)C
InChIKey: IXBQSRWSVIBXNC-HSKGSTCASA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NODULARIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 19437-20-8
SMILES: O=C1N(C(=O)c2c1cccc2)C(C(=O)c3ccccc3)C
InChIKey: CKLKGWHINGNHOK-UHFFFAOYSA-N
Synonyms: 19437-20-8, alpha-Phthalimidopropiophenone, phthalimidopropiophenone, .alpha.-Phthalimidopropiophenone, 2-Phthalimidopropiophenone, 2-(1-Oxo-1-phenylpropan-2-yl)isoindoline-1,3-dione, A7U6W3UB2N, 2-(1-Methyl-2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione, 1H-Isoindole-1,3(2H)-dione, 2-(1-methyl-2-oxo-2-phenylethyl)-, 2-(1-oxo-1-phenylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione, Phthalimide, N-(alpha-methylphenacyl)-, PHTHALIMIDE, N-(.ALPHA.-METHYLPHENACYL)-, cathinone phthalimide, RefChem:111378, CKLKGWHINGNHOK-UHFFFAOYSA-N, A-Phthalimidopropiophenone, 2-(1-oxo-1-phenylpropan-2-yl)isoindole-1,3-dione, MFCD00060520, alfa-Phthalimidopropiophenone, -Phthalimidopropiophenone, UNII-A7U6W3UB2N, MLS000697996, SCHEMBL729029, alpha -Phthalimidopropiophenone, CHEMBL1576765, DTXSID70334107, HMS2515F18, HMS3375I15, UAA43720, AKOS003292417, SMR000230283, ST076781, DB-022465, HY-126025, NS00017948, F018976, Q145057, 2-(1-methyl-2-oxo-2-phenyl-ethyl)isoindoline-1,3-dione, 2-(1-methyl-2-oxo-2-phenylethyl)benzo[c]azolidine-1,3-dione, 2-(1-Oxo-1-phenyl-2-propanyl)-1H-isoindole-1,3(2H)-dione, 2-(1-Oxo-1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione, 2-(1-Methyl-2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione #
Theoretical properties:
molecular_formula: C17H13NO3
molecular_weight: 279.29 g/mol
exact_mass: 279.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 54.5 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: Phthalimidopropiophenone is a chemical intermediate used in the synthesis of cathinone. It has been found to be sold on the illicit market as a controlled substance analogue, but little is currently known about its pharmacology or toxicology.
Phthalimidopropiophenone is not an active stimulant, but is believed to be potentially capable of acting as a prodrug for cathinone when ingested, as similar N-substituted cathinone derivatives have been encountered by law enforcement, and were found to form cathinone in vivo by initial hydroxylation of the pyrrolidine ring followed by subsequent dehydrogenation to the corresponding lactam, then by double dealkylation of the pyrrolidine ring to form the primary amine. It is unclear how rapidly or to what extent this metabolic pathway is followed in humans however, and the phthalimido substituted cathinones encountered may have been produced merely as a more stable form for storage than the relatively unstable primary amine cathinone derivatives.
Compound: 1,4-Cyclohexanedione
SMILES: O=C1CCC(=O)CC1
InChIKey: DCZFGQYXRKMVFG-UHFFFAOYSA-N
Synonyms: 1,4-Cyclohexanedione, 637-88-7, Cyclohexane-1,4-dione, TETRAHYDROQUINONE, 1,4-Dioxocyclohexane, BJS27Z99AM, NSC-7192, DTXSID6060929, CHEBI:28286, RefChem:73177, DTXCID5044071, 211-306-0, 1,4-Cyclohexandione, MFCD00001606, Cyclohexan-1,4-dione, 1,4-Dioxocyclohexane; NSC 7192; Tetrahydroquinone;, NSC 7192, EINECS 211-306-0, 1,4 cyclohexane dione, 1,4-cyclohexane-dione, AI3-22410, cyclohexane-1,4-quinone, bmse000513, UNII-BJS27Z99AM, 1,4-Cyclohexanedione, 98%, SCHEMBL150852, orb3023663, SCHEMBL3121766, SCHEMBL7072723, NSC7192, BBL027348, SBB059391, STK335618, AKOS005146041, CS-W011270, HY-W010554, PS-5321, BP-30065, SY002914, DB-311515, NS00035568, ST51044408, EN300-58858, C08063, F11265, 1,4-Cyclohexanedione, purum, >=98.0% (GC), F078914, Q2806566, 1,4-Cyclohexanedione, Vetec(TM) reagent grade, 98%, Z877626718, InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H
Theoretical properties:
molecular_formula: C6H8O2
molecular_weight: 112.13 g/mol
exact_mass: 112.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclohexane-1,4-dione is a cyclohexanedione with oxo substituents at positions 1 and 4.
chebi: A cyclohexanedione with oxo substituents at positions 1 and 4.
wikipedia: Cyclohexanedione may refer to:

1,2-Cyclohexanedione
1,3-Cyclohexanedione
1,4-Cyclohexanedione
Compound: Pentosidine
SMILES: O=C(O)[C@@H](N)CCCNc1nc-2n(cccc2n1)CCCC[C@H](N)C(=O)O
InChIKey: AYEKKSTZQYEZPU-RYUDHWBXSA-N
Synonyms: Pentosidine, 124505-87-9, BJ4I2X2CQJ, CHEBI:59951, DTXSID60154417, 6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)-L-norleucine, (2S)-2-amino-6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)hexanoic acid, 4H-Imidazo(4,5-b)pyridine-4-hexanoic acid, alpha-amino-2-((4-amino-4-carboxybutyl)amino)-, (S-(R*,R*))-, 6-(2-(((4S)-4-Amino-4-carboxybutyl)amino)-4H-imidazo(4,5-b)pyridin-4-yl)-L-norleucine, (2S)-2-amino-6-(2-(((4S)-4-amino-4-carboxybutyl)amino)-4H-imidazo(4,5-b)pyridin-4-yl)hexanoic acid, RefChem:171499, DTXCID6076908, MFCD11111968, (2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid, C17H26N6O4, (S)-2-Amino-6-(2-(((S)-4-amino-4-carboxybutyl)amino)-4H-imidazo[4,5-b]pyridin-4-yl)hexanoic acid, 4H-Imidazo[4,5-b]pyridine-4-hexanoic acid, alpha-amino-2-[[(4S)-4-amino-4-carboxybutyl]amino]-, (alphaS)-, UNII-BJ4I2X2CQJ, 4H-Imidazo(4,5-b)pyridine-4-hexanoic acid, alpha-amino-2-(((4S)-4-amino-4-carboxybutyl)amino)-, (alphaS)-, Epitope ID:140093, SCHEMBL51200, orb1694227, AYEKKSTZQYEZPU-RYUDHWBXSA-N, SAE-3242-V, MSK169589, AKOS040754903, (2S)-2-amino-6-[2-[[(4S)-4-amino-5-hydroxy-5-oxopentyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid, DB-222803, HY-113033, CS-0059403, Q7165277, (2S)-2-AMINO-6-(2-(((4S)- 4-AMINO-5-HYDROXY-5-OXOPENTYL))-4-IMIDAZO (4,5-B)PYRIDINYL)HEXANOIC ACID, (2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxy-butyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid, (alphaS)-alpha-Amino-2-[[(4S)-4-amino-4-carboxybutyl]amino]-4H-imidazo[4,5-b]pyridine-4-hexanoic Acid, (S)-2-Amino-6-(2-(((S)-4-amino-4-carboxybutyl)amino)-4H-imidazo[4,5-b]pyridin-4-yl)hexanoicacid, [S-(R*,R*)]-alpha-Amino-2-[(4-amino-4-carboxybutyl)amino] -4H-Imidazo[4,5-b]pyridine-4-hexanoic Acid, 2-(((S)-4-Amino-4-carboxybutyl)amino)-4-((S)-5-amino-5-carboxypentyl)-1H-imidaZo[4,5-b]pyridin-4-ium TFA (Pentosidine)
Theoretical properties:
molecular_formula: C17H26N6O4
molecular_weight: 378.4 g/mol
exact_mass: 378.20155333 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 12
heavy_atom_count: 27
topological_polar_surface_area: 169 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pentosidine is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has a role as a cross-linking reagent and a biomarker. It is an imidazopyridine and a non-proteinogenic L-alpha-amino acid.
chebi: An imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively.
wikipedia: Pentosidine is a biomarker for advanced glycation endproducts, or AGEs.  It is a well characterized and easily detected member of this large class of compounds.