JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-Hydroxyisobutyric acid
SMILES: O=C(O)C(CO)C
InChIKey: DBXBTMSZEOQQDU-UHFFFAOYSA-N
Synonyms: 3-Hydroxyisobutyric acid, 2068-83-9, 3-Hydroxy-2-methylpropanoic acid, K75C8JDF5W, CHEBI:18064, DTXSID20862824, RefChem:911411, DTXCID50811542, 819-819-7, propanoic acid, 3-hydroxy-2-methyl-, 2-Methyl-3-hydroxypropanoic Acid, rac 3-Hydroxyisobutyric Acid, beta-hydroxyisobutyric acid, MFCD11975300, (R)-2-Hydroxymethylpropanoic acid, 3-hydroxy-2-methylpropionic acid, 3-hydroxy-2-methyl-propanoic acid, UNII-K75C8JDF5W, DL-3-Hydroxyisobutyric Acid, rac-3-Hydroxyisobutyric acid, SCHEMBL35750, SCHEMBL61073, SCHEMBL223931, orb1181336, SCHEMBL1802792, SCHEMBL6631205, SCHEMBL7263687, SCHEMBL8381101, 3-Hydroxy-2-methyl propanoic acid, .BETA.-HYDROXYISOBUTYRIC ACID, AKOS008135403, AB88450, FR27451, rac 3-Hydroxyisobutyric Acid Sodium Salt, BS-12723, HY-113126, CS-0059643, NS00120933, EN300-55072, C01188, G13779, (+/-)-3-HYDROXY-2-METHYLPROPANOIC ACID, Q2823215, Z431541400
Theoretical properties:
molecular_formula: C4H8O3
molecular_weight: 104.10 g/mol
exact_mass: 104.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxyisobutyric acid is a 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. It is functionally related to a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate.
chebi: A 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine.
wikipedia: 3-Hydroxyisobutyric acid (or 3-hydroxy-2-methylpropanoic acid) is an intermediate in the metabolism of valine. It is a chiral compound having two enantiomers, D-3-hydroxyisobutyric acid and L-3-hydroxyisobutyric acid.
Compound: 2-Oxoadipic acid
SMILES: O=C(O)C(=O)CCCC(=O)O
InChIKey: FGSBNBBHOZHUBO-UHFFFAOYSA-N
Synonyms: 2-Oxoadipic acid, 2-Oxohexanedioic acid, 3184-35-8, Oxoadipic acid, alpha-Ketoadipic acid, 2-oxoadipate, 2-Ketoadipic acid, Hexanedioic acid, 2-oxo-, 2-ketoadipate, alpha-Oxoadipic acid, 2-keto-adipate, 2-oxohexanedionic acid, alpha-ketoadipate, BB72FKL1M2, DTXSID20185702, CHEBI:15753, RefChem:857770, DTXCID20108193, 2-Oxo-hexanedioic acid, Oxoadipate, 2-OXOADIPIC ACID, 98, .alpha.-Ketoadipic acid, a-oxoadipic acid, UNII-BB72FKL1M2, Oxoadipicacid, a-Ketoadipate, a-Oxoadipate, alpha-ketodipate, alpha-Oxoadipate, a-Ketoadipic acid, 2-Oxo-hexanedioate, OOG, 2-Oxohexanedioicacid, alpha-keto-adipic acid, 2-Oxohexanedioic acid #, Oxoadipic acid (Standard), SCHEMBL27768, .ALPHA.-OXOADIPIC ACID, GTPL4657, orb1302448, orb3141065, HEXANEDIOIC ACID,2-OXO-, SCHEMBL16585398, FGSBNBBHOZHUBO-UHFFFAOYSA-, DAA18435, LMFA01170121, MFCD00010004, AKOS006230506, EBC-616114, HY-113227R, 2-Oxoadipic acid, >=95.0% (HPLC), AS-57416, DS-016470, HY-113227, CS-0059355, Hexanedioic acid, 2-oxo- (7CI,8CI,9CI), NS00006991, C00322, H66669, Q2823207, InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
Theoretical properties:
molecular_formula: C6H8O5
molecular_weight: 160.12 g/mol
exact_mass: 160.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 91.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 127 °C
Descriptions:
pubchem: 2-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a mouse metabolite and a human urinary metabolite. It is functionally related to an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).
chebi: An oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2.
wikipedia: 2-Oxoadipic acid, also known as α-ketoadipic acid, is an intermediate in the metabolism of lysine and tryptophan. The conjugate base and carboxylate is 2-oxoadipate or α-ketoadipate, which is the biochemically relevant form.  Glutaric acid is naturally produced  by chain extension of α-ketoglutarate to 2-oxoadipic acid.
SMILES: O1[C@@H](O[C@H]2/C(=C\C#N)/[C@H](O)[C@@H](OC)[C@H](C2)OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: KURSRHBVYUACKS-XGYNEUJOSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Methylnaphthidate
SMILES: O=C(OC)[C@H](c1cc2c(cccc2)cc1)[C@@H]3NCCCC3
InChIKey: DNRNSIJBSCBESJ-IAGOWNOFSA-N
Synonyms: Methylnaphthidate, hdmp-28, DL-Threo-methylnaphthidate, T52Y9T2U0W, UNII-T52Y9T2U0W, 231299-82-4, Methyl 2-(naphthalen-2-yl)-2-(piperidin-2-yl)acetate, 2-Piperidineacetic acid, alpha-2-naphthalenyl-, methyl ester, 2-Piperidineacetic acid, alpha-2-naphthalenyl-, methyl ester, (alphaR,2R)-rel-, 2-PIPERIDINEACETIC ACID, .ALPHA.-2-NAPHTHALENYL-, METHYL ESTER, 2-PIPERIDINEACETIC ACID, .ALPHA.-2-NAPHTHALENYL-, METHYL ESTER, (.ALPHA.R,2R)-REL-, RefChem:158268, CHEMBL1183494, SCHEMBL30036151, CHEBI:172381, DTXSID201027520, BDBM50327107, PD046009, Q5629209, (R)-methyl 2-(naphthalen-2-yl)-2-((R)-piperidin-2-yl)acetate, methyl (2R)-2-naphthalen-2-yl-2-[(2R)-piperidin-2-yl]acetate
Theoretical properties:
molecular_formula: C18H21NO2
molecular_weight: 283.4 g/mol
exact_mass: 283.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methyl 2-(naphthalen-2-yl)-2-(piperidin-2-yl)acetate is a member of naphthalenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: HDMP-28 or methylnaphthidate is a stimulant drug of the piperidine and naphthylaminopropane groups, closely related to methylphenidate (Ritalin), but with the benzene ring replaced by naphthalene. It is a potent dopamine reuptake inhibitor, with several times the potency of methylphenidate and a short duration of action, and is a structural isomer of another potent dopamine reuptake inhibitor, N,O-Dimethyl-4-(2-naphthyl)piperidine-3-carboxylate. It has been sold as a designer drug since around 2015.

Most of the TMP analogs of HDMP-28 have SERT Ki values in the range >10,000 and so are selective for dopamine and noradrenaline reuptake, with little or no effect on serotonin. HDMP-28 has high affinity to SERT, and so behaves as a triple reuptake inhibitor.

D.R. is the discrimination ratio = [3H]DA ÷ [3H]CFT.
A low D.R. indicates more addictive, whereas a high D.R. indicates low propensity for self-administration.
Compound: CHEMBL51371
SMILES: O=C(OC)[C@H](c1cc2c(cccc2)cc1)[C@H]3NCCCC3
InChIKey: DNRNSIJBSCBESJ-DLBZAZTESA-N
Synonyms: CHEMBL51371, CHEMBL1178957, SCHEMBL25997867, BDBM50224246
Theoretical properties:
molecular_formula: C18H21NO2
molecular_weight: 283.4 g/mol
exact_mass: 283.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 38.3 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.
Compound: N-(alpha-Ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide
SMILES: O=C(NC(c1ccccc1)CC)c2c(O)c(nc3c2cccc3)-c4ccccc4
InChIKey: BIAVGWDGIJKWRM-UHFFFAOYSA-N
Synonyms: N-(alpha-Ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide, RefChem:926932, 3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide, SCHEMBL74221, CHEMBL275544, 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide, SCHEMBL29604291, BDBM50074819, PDSP1_001725, PDSP2_001708, AKOS027322596, DB06429, NS00120402, L001526, Q13566163, (-)-3-Hydroxy-2-phenyl-N-[1(S)-phenylpropyl]quinoline-4-carboxamide, 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide (skb_a), 174636-26-1
Theoretical properties:
molecular_formula: C25H22N2O2
molecular_weight: 382.5 g/mol
exact_mass: 382.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: (+)-erythravine
SMILES: O(c1c(OC)cc2CCN3[C@]4(c2c1)C(C=C[C@@H](C4)O)=CC3)C
InChIKey: JEBFJSHKHYDVNP-KSSFIOAISA-N
Synonyms: (+)-erythravine, (2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo(7a,1-a)isoquinolin-2-ol, (2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-ol, RefChem:905459, Erythravine, HMX9ZLU64X, UNII-HMX9ZLU64X, (9bS,11R)-4,5,10,11-Tetrahydro-7,8-dimethoxy-2H-indolo(7a,1-a)isoquinolin-11-ol, 1H-Indolo(7a,1-a)isoquinoline, erythrinan-3-ol deriv., Erythrinan-3-ol, 1,2,6,7-tetradehydro-15,16-dimethoxy-, (3beta)-, CHEMBL218381, SCHEMBL14071720, SCHEMBL31574659, DTXSID301027523, Q5396402, (3alpha)-15,16-Dimethoxy-1,2,6,7-tetradehydroerythrinan-3-ol, ERYTHRINAN-3-OL, 1,2,6,7-TETRADEHYDRO-15,16-DIMETHOXY-, (3.BETA.)-
Theoretical properties:
molecular_formula: C18H21NO3
molecular_weight: 299.4 g/mol
exact_mass: 299.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 41.9 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: Erythravine is a tetrahydroisoquinoline alkaloid found in the plant Erythrina mulungu and other species of the genus Erythrina.
Compound: Amfepentorex
SMILES: N(C(Cc1ccc(CCCCC)cc1)C)C
InChIKey: XWNBHORZFYYYIJ-UHFFFAOYSA-N
Synonyms: Amfepentorex, Amfepentorexum, Anfepentorex, OPE7BD4AAA, Amfepentorex [INN:DCF], Amfepentorexum [INN-Latin], Anfepentorex [INN-Spanish], UNII-OPE7BD4AAA, AMFEPENTOREX [INN], CB-2201, N,alpha-Dimethyl-p-pentylphenethylamine, BRN 2967693, N,alpha-Dimethyl-4-pentylbenzeneethanamine, Phenethylamine, N,alpha-dimethyl-p-pentyl-, Benzeneethanamine, N,alpha-dimethyl-4-pentyl-, Amfepentorexum (INN-Latin), Anfepentorex (INN-Spanish), RefChem:111916, Benzeneethanamine, N,alpha-dimethyl-4-pentyl-(9CI), 15686-27-8, N-methyl-1-(4-pentylphenyl)propan-2-amine, SCHEMBL161957, orb2815666, CHEMBL2104063, DTXSID10864615, QAA68627, Methyl[1-(4-pentylphenyl)propan-2-yl]amine, NS00126767, Q4745977
Theoretical properties:
molecular_formula: C15H25N
molecular_weight: 219.37 g/mol
exact_mass: 219.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMFEPENTOREX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amfepentorex (INNTooltip International Nonproprietary Name) also known as CB-2201 is a stimulant drug derived from methamphetamine which is used as an appetite suppressant for the treatment of obesity. Dosage is 50–100 mg per day. Side effects include insomnia, hypertension and acute glaucoma.
Compound: dihydrouracil
SMILES: O=C1NC(=O)CCN1
InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N
Synonyms: dihydrouracil, 5,6-dihydrouracil, 504-07-4, Hydrouracil, 5,6-Dihydro-2,4-dihydroxypyrimidine, Dihydrouracile, 1,3-diazinane-2,4-dione, 2,4(1H,3H)-Pyrimidinedione, dihydro-, Dihydro-2,4(1H,3H)-pyrimidinedione, 2,4-Dioxotetrahydropyrimidine, DTXSID7060122, CHEBI:15901, 016FR52RU5, NSC-11867, RefChem:133968, DTXCID6040828, 207-982-1, DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE, Dihydro Uracil, hexahydropyrimidine-2,4-dione, DI-H-uracil, MFCD00006029, 4,5-dihydrouracil, Hydrouracil (8CI), 5,6-Dihydro-2,4(1H,3H)-pyrimidinedione, Dihydro-pyrimidine-2,4-dione, AI3-50443, CHEMBL1232394, NSC11867, 5,6-Dihydro Uracil-13C15N2, DUC, 3,4-DIHYDROURACIL, 1,3,5,6-tetrahydropyrimidine-2,4-dione, UNII-016FR52RU5, Uracil, dihydro-, EINECS 207-982-1, NSC 11867, Dihydropyrimidine-dione, 5,4-dihydroxypyrimidine, Hydrouracil (6CI,8CI), bmse000425, dihydropyrimidine-2,4-dione, SCHEMBL29419, SCHEMBL439754, SCHEMBL545736, SCHEMBL964388, orb1302479, SCHEMBL1062405, SCHEMBL1424662, SCHEMBL2510196, SCHEMBL11345853, 2,3H)-Pyrimidinedione, dihydro-, HMS3604J13, BDBM50621579, EBC-47528, MSK005026, SBB007702, STK677038, XH0481, 2,6-dihydroxy-4,5-dihydropyrimidine, AKOS001082457, CS-W013642, DB01849, FD08412, HY-W012926, SB57251, AS-11656, SY027535, DB-071190, NS00032057, ST50828251, EN300-10815, Pyrimidine-2,4(1H,3H)-dione,5,6-dihydro-, C00429, F11823, 2,4(1H,3H)-Pyrimidinedione, dihydro- (9CI), F319958, Q409340, 6AAFA8BE-A3E1-41A4-85F8-FBE71F510CAD, Dihydrouracil; 2,4(1H,3H)-Pyrimidinedione, dihydro-, Z57033885, F1913-1959, 1,3-diazinane-2,4-dione; Dihydrouracil; Dihydropyrimidine-2,4(1H,3H)-dione;
Theoretical properties:
molecular_formula: C4H6N2O2
molecular_weight: 114.10 g/mol
exact_mass: 114.042927438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 58.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 279 - 281 °C
Descriptions:
pubchem: 5,6-dihydrouracil is a pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has a role as a metabolite, a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is functionally related to a uracil.
chebi: A pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrouracil is an intermediate in the catabolism of uracil. The enzyme dihydrouracil dehydrogenase (NAD+) converts uracil to dihydrouracil:

The enzyme uses reduced nicotinamide adenine dinucleotide (NADH) as its cofactor.
Dihydrouracil is the base present in the nucleoside dihydrouridine.
Compound: Dihydrothymine
SMILES: O=C1NC(=O)C(C)CN1
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
Synonyms: Dihydrothymine, 5,6-Dihydro-5-methyluracil, 696-04-8, 5,6-Dihydrothymine, 5-Methyl-5,6-dihydrouracil, 5-methyl-1,3-diazinane-2,4-dione, 5-Methyldihydropyrimidine-2,4(1H,3H)-dione, Hydrouracil, 5-methyl-, 2,4(1H,3H)-Pyrimidinedione, dihydro-5-methyl-, Z51MHT1W75, NSC-44131, CHEBI:27468, 5-methyldihydrouracil, RefChem:587774, 211-787-7, 5,6-dihydro thymine, MFCD00023159, 5,6-Dihydro-2,4-dihydroxy-5-methylpyrimidine, dihydrothymine crystalline, 5-methyl-1,3,5,6-tetrahydropyrimidine-2,4-dione, 5-methylhexahydropyrimidine-2,4-dione, UNII-Z51MHT1W75, EINECS 211-787-7, NSC 44131, 5-Methyl-dihydro-pyrimidine-2,4-dione, dihydro-5-methyl-2,4(1H,3H)-Pyrimidinedione, AI3-25480, Thymine, 5,6-dihydro-, SCHEMBL48294, SCHEMBL545707, orb1310523, SCHEMBL8844736, DTXSID30862375, HMS1790A09, AAA69604, HY-N6787, NSC44131, BBL027888, EBC-04267, GEO-01093, MSK167092, s3702, SBB058146, STL007737, STL042697, AKOS000121569, AKOS005697994, AKOS016050499, CCG-266106, SB57609, MSK167092-1000W, AS-61173, 2,3H)-Pyrimidinedione, dihydro-5-methyl-, DB-055305, (5R)-5-methylhexahydropyrimidine-2,4-dione, CS-0030750, NS00014826, ST50309383, EN300-16467, C00906, D97440, 5-Methyldihydro-2,4(1H,3H)-pyrimidinedione #, F487619, Q3027885, 2-hydroxy-5-methyl-5,6-dihydropyrimidin-4(1H)-one, EBCE7D46-D152-4594-B8D9-5AED7AA2C71A, Z55928832, pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5-methyl-, 5,6-Dihydro-5-methyluracil Solution in Water, 1000ug/mL
Theoretical properties:
molecular_formula: C5H8N2O2
molecular_weight: 128.13 g/mol
exact_mass: 128.058577502 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: 58.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5,6-dihydrothymine is a pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has a role as a metabolite, a mouse metabolite and a human metabolite. It is functionally related to a thymine.
chebi: A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine.
wikipedia: Dihydrothymine is an intermediate in the metabolism of thymine. The enzyme dihydrouracil dehydrogenase (NAD+) converts thymine to dihydrothymine in the reaction:
Compound: 3-Ureidopropionic acid
SMILES: O=C(NCCC(=O)O)N
InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
Synonyms: 3-Ureidopropionic acid, 462-88-4, N-Carbamoyl-beta-alanine, 3-ureidopropionate, beta-Ureidopropionic acid, N-(aminocarbonyl)-beta-alanine, C24QL9BQ36, beta-Alanine, N-(aminocarbonyl)-, NSC-65768, CHEBI:18261, DTXSID60196771, RefChem:829458, DTXCID00119262, 3-(carbamoylamino)propanoic acid, ureidopropionic acid, Carbamoyl-beta-Ala-OH, 3-ureidopropanoic acid, 3-Ureidopropanoate, Ureidopropionate, 3-[(aminocarbonyl)amino]propanoic acid, MFCD00043023, Carbamoyl-b-Ala-OH, 3-UREIDO-PROPIONATE, .beta.-Alanine, N-(aminocarbonyl)-, 3-Ureidopropionic Acid;, URP, 3-(carbamoylamino)propanoate, Carbamoyl--Ala-OH, Carbamoyl-|A-Ala-OH, N-Carbamyl-beta-alanine, NSC 65768, N-Carbamoyl-, Carbamoyl-b-alanine, Ureidopropanoic acid, beta-Ureidopropionate, N-Carbamyl-b-alanine, N-carbamoyl-b-alanine, Carbamoyl-|?-Ala-OH, Carbamoyl-|_-Ala-OH, bmse000333, bmse000641, UPCMLD00WMAL376, Propanoic acid, 3-ureido-, N-Carbamoyl-.beta.-alanine, N-(aminocarbonyl)-b-alanine, UNII-C24QL9BQ36, Oprea1_716618, CHEMBL20962, SCHEMBL440563, N-(aminocarbonyl)-'b-Alanine, orb1302450, Ureidopropionic acid (Standard), CARBAMOYL-.BETA.-ALANINE, SCHEMBL10002701, NSC65768, 3-(aminocarbonylamino)propanoic acid, s6143, STL353338, AKOS000264530, EBC-154085, FU28643, HY-113285R, MSK15505-1000A, NCGC00337701-01, 3-Ureidopropionic acid, >=98.0% (T), AS-57811, N-(AMINOCARBONYL)-.BETA.-ALANINE, SY102063, HY-113285, CS-0059512, NS00014735, EN300-10729, A12540, C02642, AB01329255-02, F347221, L001020, PROPANOIC ACID, 3-((AMINOCARBONYL)AMINO)-, Q3008585, N-CARBAMYL-BETA-ALANINE; BETA-UREIDOPROPIONATE, Z56347556, 3-Ureidopropionic acid Solution in Acetonitrile, 1000ug/mL, F5C2CDE7-4DD6-42C0-9111-B868B847F389
Theoretical properties:
molecular_formula: C4H8N2O3
molecular_weight: 132.12 g/mol
exact_mass: 132.05349212 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 9
topological_polar_surface_area: 92.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 170 °C
solubility: 20.9 mg/mL
Descriptions:
pubchem: N-carbamoyl-beta-alanine is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.
chebi: A β-alanine derivative that is propionic acid bearing a ureido group 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-Ureidopropionic acid, also called N-carbamoyl-β-alanine, is an intermediate in the metabolism of uracil. It is a urea derivative of beta-alanine.
Compound: beta-Ureidoisobutyric acid
SMILES: O=C(NCC(C(=O)O)C)N
InChIKey: PHENTZNALBMCQD-UHFFFAOYSA-N
Synonyms: beta-Ureidoisobutyric acid, 2905-86-4, beta-Uba, DTXSID80863054, RefChem:567987, DTXCID40811733, 2-Methyl-3-ureidopropanoic acid, 3-Ureidoisobutyrate, 3-(carbamoylamino)-2-methylpropanoic acid, 3-ureidoisobutyric acid, beta-ureidoisobutyrate, Ureidoisobutyric acid, DL-beta-Ureidoisobutyric acid, Propanoic acid, 3-((aminocarbonyl)amino)-2-methyl-, propanoic acid, 3-[(aminocarbonyl)amino]-2-methyl-, 3-carbamoylamino-2-methylpropanoic acid, DL-3-Ureidoisobutyric acid, 3-UREIDO-ISOBUTYRATE, CHEBI:1670, SCHEMBL1331722, MFCD16839769, beta-Alanine, N-carbamoyl-2-methyl-, AKOS011969240, 3-Ureidoisobutyric acid; LC-tDDA; CE10, NS00124344, C05100, H41055, 3-((aminocarbonyl)amino)-2-methylpropanoic acid, DL-3-Ureidoisobutyric acid, >=99.0% (HPLC), Q2823221
Theoretical properties:
molecular_formula: C5H10N2O3
molecular_weight: 146.14 g/mol
exact_mass: 146.06914219 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 92.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-ureidoisobutyric acid is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-).
chebi: A ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3.
wikipedia: β-Ureidoisobutyric acid is an intermediate in the catabolism of thymine.
SMILES: O=C(C1=C(C=CCC1(C)C)C)/C=C/C
InChIKey: POIARNZEYGURDG-FNORWQNLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3-Oxopentanoic acid
SMILES: O=C(O)CC(=O)CC
InChIKey: FHSUFDYFOHSYHI-UHFFFAOYSA-N
Synonyms: 3-Oxopentanoic acid, 10191-25-0, 3-oxovaleric acid, beta-Ketopentanoate, 090PW368EP, CHEBI:27401, DTXSID50331432, RefChem:1068436, DTXCID00282526, 3-Oxopentanoicacid, 3-oxo-pentanoic acid, Pentanoic acid, 3-oxo-, 3-Ketovaleric acid, 3-Ketopentanoic Acid, MFCD11040434, 3-keto valeric acid, 3-oxidanylidenepentanoic acid, 3-oxovalerate, Propionylacetic Acid, 3-Oxo-n-valeric Acid, QT8, SCHEMBL24358, UNII-090PW368EP, SCHEMBL6198527, SCHEMBL9084953, SCHEMBL10991943, FHSUFDYFOHSYHI-UHFFFAOYSA-N, LMFA01060005, AKOS006306797, FO26699, DB-058733, CS-0321524, C02233, Q2823218
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-oxopentanoic acid is a 3-oxo fatty acid and an oxopentanoic acid. It is a conjugate acid of a 3-oxopentanoate.
wikipedia: 3-Oxopentanoic acid, or beta-ketopentanoate, is a 5-carbon ketone body.  It is made from odd carbon fatty acids in the liver and rapidly enters the brain.
As opposed to 4-carbon ketone bodies, beta-ketopentanoate is anaplerotic, meaning it can refill the pool of TCA cycle intermediates. The triglyceride triheptanoin is used clinically to produce beta-ketopentanoate.