JAZL/ChemGist-CHON huggingface dataset:
Compound: Ophthalmic acid
SMILES: O=C(O)[C@@H](N)CCC(=O)N[C@H](C(=O)NCC(=O)O)CC
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
Synonyms: Ophthalmic acid, 495-27-2, gamma-Glu-alpha-aminobutyryl-gly, L-gamma-Glutamyl-L-alpha-aminobutyrylglycine, 3A60475Q1Q, CHEBI:84058, DTXSID40895053, (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}butanoic acid, N-{(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}-L-glutamine, (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid, N-((2S)-1-((carboxymethyl)amino)-1-oxobutan-2-yl)-L-glutamine, (2S)-2-amino-4-(((1S)-1-((carboxymethyl)carbamoyl)propyl)carbamoyl)butanoic acid, (2S)-2-amino-5-(((2S)-1-(carboxymethylamino)-1-oxobutan-2-yl)amino)-5-oxopentanoic acid, RefChem:168390, DTXCID201324609, ophthalmicacid, MFCD00076874, UNII-3A60475Q1Q, gamma-Glutamyl-alpha-amino-n-butyrylglycine, orb1695799, SCHEMBL15473350, N5-((S)-1-((carboxymethyl)amino)-1-oxobutan-2-yl)-L-glutamine, AKOS015841983, Ophthalmic acid, >=97.0% (HPLC), gamma-L-Glutamyl-L-2-aminobutyrylglycine, HY-126752, Ophthalmic Acid (H-L-gGlu-L-Abu-Gly-OH), CS-0107097, NS00074259, C21016, G83423, F493151, Q7098084, L-.GAMMA.-GLUTAMYL-L-.ALPHA.-AMINOBUTYRYLGLYCINE, (2S)-2-amino-5-[[(1S)-1-(carboxymethylcarbamoyl)propyl]amino]-5-oxo-pentanoic acid
Theoretical properties:
molecular_formula: C11H19N3O6
molecular_weight: 289.29 g/mol
exact_mass: 289.12738533 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 9
heavy_atom_count: 20
topological_polar_surface_area: 159 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ophthalmic acid is a L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has a role as a biomarker and a human metabolite. It is a conjugate acid of an Ophthalmate.
chebi: A <small>L</small>-glutamine derivative that is <small>L</small>-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom.
wikipedia: Ophthalmic acid (OPH), also known as ophthalmate (chemically L-γ-glutamyl-L-α-aminobutyrylglycine), is a tripeptide analog of glutathione. However, instead of the cysteine essential for many of glutathione's diverse functions, it contains L-2-aminobutyrate, a non-proteinogenic amino acid lacking the nucleophilic thiol group. Because of this, it has been widely, and incorrectly, considered an accidental byproduct of glutathione synthesis.
In 2024, an article published by the federation of European biochemistry societies compiled evidence to put forward the major hypothesis that OPH serves as a glutathione regulating tripeptide, affecting both cellular and organelle influx and efflux of GSH, as well as modulating GSH-dependent reactions and signaling.
Compound: Napqi
SMILES: O=C1C=CC(=NC(=O)C)C=C1
InChIKey: URNSECGXFRDEDC-UHFFFAOYSA-N
Synonyms: Napqi, 50700-49-7, Acetimidoquinone, N-Acetyl-p-benzoquinone imine, N-acetyl-4-benzoquinone imine, N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide, N-Acetyl-4-benzoquinoneimine, N-Acetyl-p-benzoquinone, N-Acetyl-P-benzoquinoneimine, N-Acetyl-p-quinonimine, n-acetyl-p-benzoquinonimine, CCRIS 5789, Acetamide, N-(4-oxo-2,5-cyclohexadien-1-ylidene)-, G6S9BN13TI, N-(4-Oxo-2,5-cyclohexadienylidene)acetamide, BRN 2435621, 2,5-Cyclohexadien-1-one, 4-acetylimino-, DTXSID20198756, N-(4-Oxo-2,5-cyclohexadien-1-ylidene)acetamide, ACETIMIDOQUINONE [MI], N-acetyl-p-benzo-quinoneimine, N-ACETYL-P-QUINONEIMINE, N-(4-Oxo-1-cyclohexa-2,5-dienylidene)acetamide, RefChem:552362, DTXCID80121247, 640-545-7, N-Acetylbenzoquinoneimine, N-acetyl-1,4-benzoquinone imine, MFCD00078909, CHEMBL33232, 4-(Acetylimino)-2,5-cyclohexadien-1-one, CHEBI:29132, 4-Acetylimino-2,5-cyclohexadien-1-one, UNII-G6S9BN13TI, NAPQI?, Acetimidoquinone (NAPQI), SCHEMBL354378, GTPL6299, orb1818496, GLXC-10399, BDBM50458544, EX-A10805, FA17084, MS-22843, DB-051825, NS00008137, F87474, Q6952342
Theoretical properties:
molecular_formula: C8H7NO2
molecular_weight: 149.15 g/mol
exact_mass: 149.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetyl-1,4-benzoquinone imine is a quinone imine and a ketoimine. It is functionally related to a 1,4-benzoquinone imine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: NAPQI, also known as NAPBQI or N-acetyl-p-benzoquinone imine, is a toxic byproduct produced during the xenobiotic metabolism of the analgesic paracetamol (acetaminophen). It is normally produced only in small amounts, and then almost immediately detoxified in the liver.
However, under some conditions in which NAPQI is not effectively detoxified, usually in the case of paracetamol overdose, it causes severe damage to the liver. This becomes apparent 3–4 days after ingestion and may result in death from fulminant liver failure several days after the overdose.
Compound: 1245-13-2
SMILES: O=C(O)c1c2c(nc(c1)-c3nc4c(cccc4)c(c3)C(=O)O)cccc2
InChIKey: AFYNADDZULBEJA-UHFFFAOYSA-N
Synonyms: 1245-13-2, [2,2'-Biquinoline]-4,4'-dicarboxylic acid, Bicinchoninic acid, CX56TX9Y1I, DTXSID8061638, (2,2'-Biquinoline)-4,4'-dicarboxylic acid, NSC-133815, RefChem:119647, DTXCID4033843, 214-990-9, 2,2'-Bicinchoninic acid, 2,2'-Biquinoline-4,4'-dicarboxylic acid, 2,2-Biquinoline-4,4-dicarboxylic acid, 2,2'-Bicinchonic acid, 2,2'-Dicinchoninic acid, MFCD00068342, 2,2-Bicinchoninic acid, C20H12N2O4, 4,4'-Dicarboxy-2,2'-biquinoline, NSC 133815, 2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid, 2,2'-Biquinolinyl-4,4'-dicarboxylic acid, 2-(4-carboxy-2-quinolyl)quinoline-4-carboxylic acid, BCA, UNII-CX56TX9Y1I, 4,2'-biquinoline, EINECS 214-990-9, NSC133815, 2,2'-Biquinoline-4,4'-dicarboxylic acid dipotassium salt trihydrate, [2,2'-Biquinoline]-4,4'-dicarboxylicacid, [2,4'-dicarboxylic acid, 2,2'-Bi-cinchoninic acid, Cambridge id 5137140, Oprea1_680702, SCHEMBL18746, MLS001195899, CHEMBL431482, SCHEMBL29359819, 4,4'-Dicarboxy-2,2'-biquinolyl, ALBB-021979, CCG-24580, GEO-00327, SBB002943, STK083338, AKOS000511723, CS-W004599, HY-W004599, NCGC00245877-01, NCGC00245877-02, AS-20125, SMR000558742, SY036269, B3509, EU-0016756, MLS001195899-02, NS00024021, ST45029094, 2,2\'-Biquinoline-4,4\'-dicarboxylic acid, N11960, 2,2 inverted exclamation marka-Bicinchoninic Acid, F050849, Q386096, Z56758284, 2,2'-Biquinoline-4,4'-dicarboxylic acid, >=90% (TLC), 2,2 inverted exclamation mark -Biquinoline-4,4 inverted exclamation mark -dicarboxylic Acid
Theoretical properties:
molecular_formula: C20H12N2O4
molecular_weight: 344.3 g/mol
exact_mass: 344.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 100 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: GJ 1245 (Gliese 1245) is a double star with components G 208-44 and G 208-45, located 15.2 light-years (4.7 parsecs) away in the constellation Cygnus.  G 208-44 is itself a closer double star made up of two red dwarfs, while G 208-45 is also a red dwarf.  GJ 1245 is the 43rd closest stellar system to the Solar System.  GJ 1245 A and B are both active flare stars, and the pair are collectively designated V1581 Cygni.
The largest of the three stars, GJ 1245 A (G 208-44 A) is only 12% the Sun's mass. Of the other two stars, GJ 1245 C (G 208-44 B), is closest to star A at 2 AU away; it is 8% of the Sun's mass. The third star, GJ 1245 B (G 208-45), is 27 AU away from star A, and is estimated to complete an orbit every 279 years.  It is slightly smaller and less luminous than GJ 1245 A.
Compound: PROPARGYL ALCOHOL
SMILES: OCC#C
InChIKey: TVDSBUOJIPERQY-UHFFFAOYSA-N
Synonyms: PROPARGYL ALCOHOL, Prop-2-yn-1-ol, 2-Propyn-1-ol, 107-19-7, 1-Propyn-3-ol, 2-Propynyl alcohol, Ethynylcarbinol, 2-Propynol, Ethynyl carbinol, Propynyl alcohol, Methanol, ethynyl-, 3-Propynol, 1-Hydroxy-2-propyne, 3-Hydroxy-1-propyne, Acetylenylcarbinol, Acetylene carbinol, Agrisynth PA, Propiolic alcohol, prop-2-yne-1-ol, RCRA waste number P102, Prop-2-in-1-ol, 1-Propyn-3-yl alcohol, 1-Propyne-3-ol, ethynylmethanol, DTXSID5021883, E920VF499L, NSC-8804, DTXCID301883, CHEBI:28905, NA 1986, RefChem:176392, 203-471-2, 875-818-1, propargylalcohol, NSC 8804, MFCD00002912, Propargyl alcohol [NA1986]  [Flammable liquid], 2-propyne-1-ol, CCRIS 6781, HSDB 6054, EINECS 203-471-2, NA1986, RCRA waste no. P102, BRN 0506003, UNII-E920VF499L, AI3-24359, prop-2-ynol, propyn-3-ol, 2-propyn-1 ol, prop-2-yn-I-ol, prop-1-yn-3-ol, Propargyl alcohol, 99%, bmse000363, EC 203-471-2, HC.$.CCH2OH, SCHEMBL9144, WLN: Q2UU1, SCHEMBL22775, 4-01-00-02214 (Beilstein Handbook Reference), SCHEMBL130030, SCHEMBL131374, PROPARGYL ALCOHOL [MI], CHEMBL1563026, PROPARGYL ALCOHOL [HSDB], SCHEMBL11224054, NSC8804, Tox21_200976, BBL011350, STL146440, AKOS000118737, NCGC00091559-01, NCGC00091559-02, NCGC00258529-01, BP-30161, CAS-107-19-7, NS00003754, P0536, EN300-19326, C05986, InChI=1/C3H4O/c1-2-3-4/h1,4H,3H, F167200, Q903345, F0001-0140, 30306-19-5
Theoretical properties:
molecular_formula: C3H4O
molecular_weight: 56.06 g/mol
exact_mass: 56.026214747 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Mild, geranium odor
boiling_point: 236.5 °F at 760 mmHg (NTP, 1992)
melting_point: -54 °F (NTP, 1992)
density: 0.9485 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Miscible (NIOSH, 2024)
flash_point: 91 °F (NTP, 1992)
vapor_pressure: 12 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Prop-2-yn-1-ol is a terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has a role as an antifungal agent and a Saccharomyces cerevisiae metabolite. It is a volatile organic compound, a propynol and a terminal acetylenic compound.
chebi: A terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propargyl alcohol, or 2-propyn-1-ol, is an organic compound with the formula C3H4O.  It is the simplest stable alcohol containing an alkyne functional group.  Propargyl alcohol is a colorless viscous liquid that is miscible with water and most polar organic solvents.
Compound: Lefetamine
SMILES: N([C@@H](c1ccccc1)Cc2ccccc2)(C)C
InChIKey: YEJZJVJJPVZXGX-MRXNPFEDSA-N
Synonyms: Lefetamine, Lefetamina, Lephetamine, 7262-75-1, Lefetaminum, DTXSID7046833, 4J9726V5Y9, DTXCID5026833, Santenol, lephetamine, hydrochloride, RefChem:152703, Lefetamine [INN], (1R)-N,N-dimethyl-1,2-diphenylethanamine, (-)-N,N-Dimethyl-1,2-diphenylethylamine, DEA No. 1635, dl-N,N-Dimethyl-1,2-diphenyl-ethylamine, Lefetaminum [INN-Latin], Lefetamina [INN-Spanish], UNII-4J9726V5Y9, YEJZJVJJPVZXGX-MRXNPFEDSA-N, NCGC00181084-01, [(1R)-1,2-diphenylethyl]dimethylamine, LEFETAMINE [MI], LEFETAMINE [WHO-DD], SCHEMBL24298, CHEMBL3185938, ETHYLAMINE, N,N-DIMETHYL-1,2-DIPHENYL-, (-)-, CHEBI:134927, 1-Dimethylamino-1,2-diphenylethane, Tox21_112703, CAS-7262-75-1, (1R)-N,N-Dimethyl-1,2-diphenylethan-1-amine, Q1064655, Benzeneethanamine, N,N-dimethyl-alpha-phenyl-, (R)-, Benzeneethanamine, N,N-dimethyl-alpha-phenyl-, (alphaR)-
Theoretical properties:
molecular_formula: C16H19N
molecular_weight: 225.33 g/mol
exact_mass: 225.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lefetamine is a stilbenoid.
chembl: LEFETAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Lefetamine (Santenol) is a drug which is a stimulant and also an analgesic with effects comparable to codeine.
Compound: heptacene
SMILES: c12c(cc3cc4cc5ccccc5cc4cc3c1)cc6cc7ccccc7cc6c2
InChIKey: KDEZIUOWTXJEJK-UHFFFAOYSA-N
Synonyms: heptacene, 258-38-8, BC329D8R2F, CHEBI:33156, DTXSID50420113, RefChem:145595, DTXCID30370960, UNII-BC329D8R2F, SCHEMBL54728, SCHEMBL30477898, KDEZIUOWTXJEJK-UHFFFAOYSA-N, Q1572618
Theoretical properties:
molecular_formula: C30H18
molecular_weight: 378.5 g/mol
exact_mass: 378.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 30
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Heptacene is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of heptacenes.
chebi: An acene that consists of seven <em>ortho</em>-fused benzene rings in a rectilinear arrangement.
wikipedia: Heptacene is an organic compound and a polycyclic aromatic hydrocarbon and the seventh member of the acene or polyacene family of linear fused benzene rings. This compound has long been pursued by chemists because of its potential interest in electronic applications and was first synthesized but not cleanly isolated in 2006. Heptacene was finally fully characterized in bulk by researchers in Germany and the United States in 2017.

The final step is a photochemical decarbonylization with a 1,2-dione bridge extruded as carbon monoxide. In solution heptacene is not formed because it is very unstable being a reactive DA diene and quickly reacts with oxygen or forms dimers. When on the other hand the dione precursor is dissolved in a PMMA matrix first, heptacene can be studied by spectroscopy. Heptacene has been studied spectroscopically at cryogenic temperatures in a matrix. When dissolved in sulfuric acid the heptacene dication is reported to be stable at room-temperature for more than a year in absence of oxygen.
"[Isolated] solid heptacene has a half-life time of several weeks at room temperature."
Compound: METHYL VALERATE
SMILES: O=C(OC)CCCC
InChIKey: HNBDRPTVWVGKBR-UHFFFAOYSA-N
Synonyms: METHYL VALERATE, Methyl pentanoate, 624-24-8, Pentanoic acid, methyl ester, Methyl n-valerate, Valeric acid, methyl ester, Methyl valerianate, FEMA No. 2752, ZW21JJJ9VN, n-Valeric acid methyl ester, EINECS 210-838-0, BRN 1741905, METHYL VALERATE [FCC], METHYL VALERATE [FHFI], DTXSID9060784, METHYL VALERATE [WHO-DD], 4-02-00-00871 (Beilstein Handbook Reference), RefChem:818116, DTXCID1043332, 210-838-0, InChI=1/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H, Pentanoic acid methyl ester, VALERIC ACID METHYL ESTER, MFCD00009478, Methyl ester of pentanoic acid, UNII-ZW21JJJ9VN, Methyl valerate, 99%, Valeric acid-methyl ester, Valproic Acid Impurity 1, CH3(CH2)3COOCH3, SCHEMBL51015, SCHEMBL51016, SCHEMBL51205, SCHEMBL128030, SCHEMBL183392, SCHEMBL5962717, SCHEMBL7828070, SCHEMBL8087008, Methyl valerate, >=99%, FG, SCHEMBL11476669, SCHEMBL11517585, FEMA 2752, Methyl valerate, analytical standard, LMFA07010966, AKOS008907316, FV139050, NS00013009, V0005, n-Valeric acid methyl ester [standard material], Q388740, 0A8C9E39-6D10-4689-A5D6-E822CE8E0F98
Theoretical properties:
molecular_formula: C6H12O2
molecular_weight: 116.16 g/mol
exact_mass: 116.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 259.7 °F at 760 mmHg (NTP, 1992)
density: 0.8947 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 72 °F (NTP, 1992)
flash_point: 72 °F (NTP, 1992)
vapor_pressure: 63 mmHg at 124 °F ; 262 mmHg at 167 °F; 320 mmHg at 199 °F (NTP, 1992)
Descriptions:
wikipedia: Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor. 
Methyl pentanoate is commonly used in fragrances, beauty care, soap, laundry detergents at levels of 0.1–1%. 
In a very pure form (greater than 99.5%) it is used as a plasticizer in the manufacture of plastics. 
It is also used as an insecticide.
Compound: Creatine ethyl ester
SMILES: O=C(OCC)CN(C(=N)N)C
InChIKey: UFUWQSYRGLMLKP-UHFFFAOYSA-N
Synonyms: Creatine ethyl ester, 15366-29-7, I3P1L0D47K, ethyl N-carbamimidoyl-N-methylglycinate, DTXSID70436615, N-(Aminoiminomethyl)-N-methylglycine ethyl ester, RefChem:579396, DTXCID50387439, Glycine, N-((E)-aminoiminomethyl)-N-methyl-, ethyl ester, UNII-I3P1L0D47K, ethyl 2-[carbamimidoyl(methyl)amino]acetate, Glycine, N-(aminoiminomethyl)-N-methyl-, ethyl ester, SCHEMBL672097, Glycine,N-(aminoiminomethyl)-N-methyl-, ethyl ester, orb3028325, CHEMBL2398526, UFUWQSYRGLMLKP-UHFFFAOYSA-N, STL490270, AKOS006288081, ETHYL N-(AMINOIMINOMETHYL)-N-METHYLGLYCINE, ethyl[[[amino](imino)methyl](methyl)amino]acetate, Glycine,N-(aminoiminomethyl)-N-methyl-,ethyl ester, Q3501033
Theoretical properties:
molecular_formula: C6H13N3O2
molecular_weight: 159.19 g/mol
exact_mass: 159.100776666 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 79.4 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: Creatine ( or ) is an organic compound that, in vertebrates, facilitates recycling of adenosine triphosphate (ATP), primarily in muscle and brain tissue. Its phosphorylated form, phosphocreatine, donates phosphate groups to adenosine diphosphate (ADP), turning it back into ATP. Creatine also acts as a buffer. It has the nominal formula (H2N)(HN)CN(CH3)CH2CO2H and in solutions, exists in various tautomers, including a neutral form and zwitterionic forms.
Compound: Creatine methyl ester
SMILES: O=C(OC)CN(C(=N)N)C
InChIKey: JQIVVNGNZVUVJC-UHFFFAOYSA-N
Synonyms: Creatine methyl ester, 341553-87-5, methyl 2-[carbamimidoyl(methyl)amino]acetate, Glycine, N-(aminoiminomethyl)-N-methyl-, methyl ester (9CI), UM5VUD5KNZ, SCHEMBL3056410, DTXSID40470581, Methyl 2-(1-methylguanidino)acetate, AKOS006341363, Methyl N-carbamimidoyl-N-methylglycinate, Methyl 2-(carbamimidoyl-methylamino)acetate, N-(Aminoiminomethyl)-N-methylglycine methyl ester, Q5183439, Glycine, N-(aminoiminomethyl)-N-methyl-, methyl ester
Theoretical properties:
molecular_formula: C5H11N3O2
molecular_weight: 145.16 g/mol
exact_mass: 145.085126602 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 79.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Creatine methyl ester is the methyl ester derivative of the amino acid creatine. It can be prepared by the esterification of creatine with methanol. 
By undergoing an esterification process with methanol, this compound seeks to enhance creatine's absorption rate in the body. Creatine esters, like creatine methyl ester, have been studied for their potential to improve bioavailability when compared to standard creatine monohydrate.
SMILES: O=C(O)/C=C/CC(=O)O
InChIKey: XVOUMQNXTGKGMA-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The (<i>E</i>)-isomer of glutaconic acid.
chembl: GLUTACONATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H](c4c(C(=O)CCCCCCC/C=C\CCCCCCCC)cc(O)cc4CC3)CC2)CC1)C
InChIKey: JWLQYWPSIIMIFS-AAZNOHQBSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: N-Acetyl-DL-aspartic acid
SMILES: O=C(O)C(NC(=O)C)CC(=O)O
InChIKey: OTCCIMWXFLJLIA-UHFFFAOYSA-N
Synonyms: N-Acetyl-DL-aspartic acid, 2545-40-6, 2-acetamidobutanedioic acid, DL-Aspartic acid, N-acetyl-, Ac-Asp, Aspartic acid, N-acetyl-, DL-, EINECS 219-827-5, NSC 128611, RefChem:162608, 219-827-5, OTCCIMWXFLJLIA-UHFFFAOYSA-N, 2-Acetamidosuccinic acid, Ac-DL-Asp-OH, MFCD00063183, Aspartic acid, N-acetyl (R,S), C6H9NO5, SMR000857232, Prestwick_712, N-Acetylasparaginsaure, N-Acetylaspartic acid #, Prestwick0_000415, Prestwick1_000415, Prestwick2_000415, N--Acetyl-L-aspartic acid, Oprea1_041445, MLS001333103, MLS001333104, SCHEMBL163861, SPBio_002309, 2-(acetylamino)butanedioic acid, CHEMBL1162493, DTXSID20862506, CHEBI:177033, HMS1569C12, HMS2235G08, HMS3369A07, HMS3373F13, ALBB-033149, EBC-47299, NSC128610, NSC128611, NSC206260, STK370037, N-Acetyl-DL-aspartic acid, >=95%, AKOS001588124, AKOS016843108, CS-W017465, HY-W016749, NSC-128611, NSC-206260, MRF-0000765, NCGC00094595-01, AS-17418, DA-75957, SY317450, DB-057800, NS00124176, ST45156778, D81770, EN300-123394, SR-01000390543, Q2629377, SR-01000390543-1, B2699-013664
Theoretical properties:
molecular_formula: C6H9NO5
molecular_weight: 175.14 g/mol
exact_mass: 175.04807239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >26.3 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: N-Acetyl-DL-aspartic acid is an aspartic acid derivative.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methionine (symbol Met or M) () is an essential amino acid in humans. Compared to other amino acids, methionine has particularly decisive biosynthetic roles. It is the precursor to the amino acid cysteine and the pervasive methylation agent rSAM. Methionine is required for protein synthesis, which is initiated by N-formylmethionine-sRNA.
Methionine was first isolated in 1921 by John Howard Mueller. It is encoded by the codon AUG. It was named by Satoru Odake in 1925, as an abbreviation of its structural description 2-amino-4-(methylthio)butanoic acid.