JAZL/ChemGist-CHON huggingface dataset:
Compound: HBT (Explosive)
SMILES: n1nc(NNc2nn[nH]n2)n[nH]1
InChIKey: KOVNXYJOKSNDJA-UHFFFAOYSA-N
Synonyms: HBT (Explosive), VK5EF2THH6, 74999-19-2, DTXSID60225954, 5,5'-HYDRAZOBIS(1H-TETRAZOLE), RefChem:1072115, DTXCID90148445, 5,5'-Hydrazotetrazole, hydrazotetrazole, 1,2-bis(2H-tetrazol-5-yl)hydrazine, UNII-VK5EF2THH6, SCHEMBL16150721, 1,2-Bis(5-tetrazolyl)-hydrazine, 5,5'-(Hydrazine-1,2-diyl)bis(2H-tetrazole), Q5629057, 5,5'-(1,2-HYDRAZINEDIYL)BIS(2H-TETRAZOLE), 5H-TETRAZOL-5-ONE, 1,2-DIHYDRO-, 1H-TETRAZOL-5-YLHYDRAZONE
Theoretical properties:
molecular_formula: C2H4N10
molecular_weight: 168.12 g/mol
exact_mass: 168.06204017 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 133 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: HBT is a bistetrazole.  It is an explosive approximately as powerful as HMX or CL-20, but it releases biodegradable products when detonated: ammonia and hydrogen cyanide.  When combined with ADN or AN oxidizers, the amount of hydrogen cyanide produced may be reduced.  The compound is thus considered by its advocates to be a more environmentally friendly explosive than traditional nitroamine-based explosives.
Compound: Butyltolylquinuclidine
SMILES: N12C(C(c3ccc(C)cc3)C(CC1)CC2)CCCC
InChIKey: QYIZEJQSBLRXJK-UHFFFAOYSA-N
Synonyms: Butyltolylquinuclidine, SCHEMBL5230184, Q5003182
Theoretical properties:
molecular_formula: C18H27N
molecular_weight: 257.4 g/mol
exact_mass: 257.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Butyl-3-(p-tolyl)quinuclidine (BTQ) is a stimulant DRI. It is one of a number of substituted quinuclidine derivatives developed as potential medications for the treatment of cocaine abuse, and produces similar effects to cocaine in animal studies, although milder and longer-lasting.
Compound: Betamipron
SMILES: O=C(NCCC(=O)O)c1ccccc1
InChIKey: CWXYHOHYCJXYFQ-UHFFFAOYSA-N
Synonyms: Betamipron, 3440-28-6, Benzoyl-beta-alanine, N-Benzoyl-beta-alanine, 3-(Benzoylamino)propionic acid, Betamipronum, CS-443, NSC-192714, DTXSID0045626, 3W0M245736, DTXCID8025626, RefChem:917112, 3-Benzoylaminopropanoic acid, 3-benzamidopropanoic acid, 3-Benzamidopropionic acid, Betamipron [INN:JAN], N-(phenylcarbonyl)-beta-alanine, beta-Alanine, N-benzoyl-, 3-(phenylformamido)propanoic acid, MFCD00037293, N-Benzoyl-.beta.-alanine, MLS000069643, CHEMBL1231530, NCGC00018241-04, SMR000058183, Betamipronum [INN-Latin], CAS-3440-28-6, BRN 2212769, Betamipron, INN, UNII-3W0M245736, n-benzoyl--alanine, 3-(BENZOYLAMINO)PROPANOIC ACID, N-Benzoyl-?-alanine, Spectrum_001630, Benzoyl-.beta.-alanine, BETAMIPRON [MI], Betamipron (JAN/INN), BETAMIPRON [INN], BETAMIPRON [JAN], Opera_ID_1673, Spectrum2_000434, Spectrum3_001214, Spectrum4_000635, Spectrum5_001432, N-Benzoyl-beta-alanine #, Benzoyl-dl-.beta.-alanine, Betamipron (JP17/INN), BETAMIPRON [MART.], Cambridge id 5117019, N-Benzoyl-b-alanine, 9CI, BETAMIPRON [WHO-DD], Oprea1_327957, BSPBio_002628, CBDivE_001204, KBioGR_001250, KBioSS_002110, 3-Benzoylamino-propionic acid, 4-09-00-00796 (Beilstein Handbook Reference), SCHEMBL605899, SPECTRUM1504244, SPBio_000448, orb1308647, SCHEMBL4523453, SCHEMBL4629046, SCHEMBL28900428, CHEBI:31278, KBio2_002110, KBio2_004678, KBio2_007246, KBio3_002128, HMS1577C12, HMS1922H19, HMS2235A09, HMS3370D05, HMS3652F09, HMS5082L08, Pharmakon1600-01504244, ALBB-010043, HY-B1127, Tox21_110845, 3-(phenylcarbonylamino)propanoic acid, BBL000483, BDBM50344964, CCG-39973, EBC-04009, NSC192714, NSC758708, s4191, STK288042, AKOS000263883, Tox21_110845_1, CS-4674, NSC 192714, NSC 758708, NSC-758708, NCGC00018241-01, NCGC00018241-02, NCGC00018241-03, NCGC00018241-05, NCGC00018241-07, NCGC00021511-03, NCGC00021511-04, AS-13812, SY052093, SBI-0207055.P001, DB-014712, B0099, NS00120873, ST45137219, SW100974-2, EN300-05873, D01331, D70180, AB00384351_13, AB00384351_14, F240261, SR-01000000193, Q4897351, SR-01000000193-2, BRD-K82142815-001-02-7, BRD-K82142815-001-12-6, BRD-K82142815-001-18-3, BRD-K82142815-001-19-1, Z56854345, BYA
Theoretical properties:
molecular_formula: C10H11NO3
molecular_weight: 193.20 g/mol
exact_mass: 193.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 120 °C
solubility: >29 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Betamipron is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.
chembl: BETAMIPRON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Betamipron (INN) or N-benzoyl-β-alanine is a chemical compound which is used together with panipenem to inhibit panipenem uptake into the renal tubule and prevent nephrotoxicity.
Compound: Philanthotoxin
SMILES: O=C(NCCCCNCCCNCCCN)[C@@H](NC(=O)CCC)Cc1ccc(O)cc1
InChIKey: VRQNABCCOFCGJL-NRFANRHFSA-N
Synonyms: Philanthotoxin, Philanthotoxin 433, 115976-91-5, delta-Philanthotoxin, delta-Ptx, Ptx 433, philanthotoxin-433, PhTX 433, CHEMBL1160514, SCHEMBL29567929, DTXSID80896963, PTX-433, CHEBI:232580, PTX-4.3.3, NS00075533, C20052, N-[4-({3-[(3-aminopropyl)amino]propyl}amino)butyl]-Nalpha-butanoyl-L-tyrosinamide, Benzenepropanamide, N-(4-((3-((3-aminopropyl)amino)propyl)amino)butyl)-4-hydroxy-alpha-((1-oxobutyl)amino)-, (S)-
Theoretical properties:
molecular_formula: C23H41N5O3
molecular_weight: 435.6 g/mol
exact_mass: 435.32094019 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 18
heavy_atom_count: 31
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Philanthotoxin 433 is an organic molecular entity. It has a role as a nicotinic antagonist.
chembl: PHILANTHOTOXIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Philanthotoxins are components of the venom of the Egyptian solitary wasp Philanthus triangulum, commonly known as the European beewolf. Philanthotoxins are polyamine toxins, a group of toxins isolated from the venom of wasps and spiders which immediately but reversibly paralyze their prey. δ-philanthotoxin, also known as PhTX-433, is the most active philanthotoxin that can be refined from the venom. PhTX-433 functions by non-selectively blocking excitatory neurotransmitter ion channels, including nicotinic acetylcholine receptors (nAChRs) and ionotropic glutamate receptors (iGluRs). Synthetic analogues, including PhTX-343 and PhTX-12, have been developed to improve selectivity. While the IC50 values of philanthotoxins varies between analogues and receptor subunit composition, the IC50 value of PhTX-433 at the iGluR AMPA receptor naturally expressed in locust leg muscle is 18 μM and the IC50 value at rat nAChRs is 1 μM.
SMILES: O(c1cncc(c1)/C=C/C[C@@H](NC)C)C(C)C
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ISPRONICLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Dianicline
SMILES: O1c2c(nccc2)C[C@@]34[C@@H]1CCN(C3)CC4
InChIKey: SUPRUPHAEXPGPF-QWHCGFSZSA-N
Synonyms: Dianicline, 292634-27-6, dianiclina, SSR591813, Y0SNM34C6O, SSR-591813, DTXSID30870314, 5a,6,9,10-Tetrahydro-7H,11H-8,10a-methanopyrido(2',3'-5,6)pyrano(2,3-d)azepine, dianiclinum, RefChem:132655, DTXCID201509829, (1R,10S,13S)-9-oxa-4,13-diazatetracyclo(11.2.1.0^(1,10).0^(3,8))hexadeca-3(8),4,6-triene, Dianicline dihydrochloride, Dianicline [INN], CHEMBL187927, (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene, (5aS,10aR)-6,7,9,10-Tetrahydro-5aH,11H-8,10a-methanopyrido(2',3':5,6)pyrano(2,3-d)azepine, UNII-Y0SNM34C6O, orb1707380, SCHEMBL2354672, SCHEMBL2354676, SSR591813L, BDBM50170601, EX-A15429, PDSP1_001294, PDSP2_001278, AKOS040741629, DB12125, SSR 591813, (5as,8s,10ar)-5a,6,9,10-tetrahydro-7h,11h-8,10a-methanopyrido[2',3':5,6]pyrano[2,3-d]azepine, DA-62839, NS00069685, Q5271647, (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.0?,??.0?,?]hexadeca-3(8),4,6-triene, (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3,5,7-triene, (5aS,8S,10aR)-6,7,9,10-Tetrahydro-5aH,11H-8,10a-methanopyrido[2',3':5,6]pyrano[2,3-d]azepine
Theoretical properties:
molecular_formula: C13H16N2O
molecular_weight: 216.28 g/mol
exact_mass: 216.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 25.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIANICLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Dianicline (SSR-591,813) is a drug developed by Sanofi-Aventis which acts as a partial agonist at neural nicotinic acetylcholine receptors. It is subtype-selective, binding primarily to the α4β2 subtype. It is being developed as a medication for the treatment of nicotine dependence to assist in smoking cessation. Dianicline is very similar to the already marketed drug varenicline and it is unclear what advantages it will have over the older drug, although it may have an improved side effect profile. It has been through human trials up to Phase II, although results have not yet been reported. Drug development has been discontinued after reporting of unfavourable results during Phase III trials.
Compound: epiboxidine
SMILES: o1nc(C)cc1[C@@H]2[C@@H]3N[C@H](C2)CC3
InChIKey: GEEFPQBPVBFCSD-XHNCKOQMSA-N
Synonyms: epiboxidine, (+-)-Epiboxidine, 188895-96-7, XI646L2ARJ, DTXSID20172258, RefChem:921014, exo-2-(3-methyl-5-isoxazolyl)-7-azbicyclo(2.2.1)heptane, DTXCID001766966, (+/-)-Epiboxidine, UNII-XI646L2ARJ, exo-2-(3-Methyl-5-isoxazolyl)-7-azabicyclo(2.2.1)heptane, 7-Azabicyclo(2.2.1)heptane, 2-(3-methyl-5-isoxazolyl)-, exo-, EPIBOXIDINE HCL, 5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2-oxazole, 7-Azabicyclo[2.2.1]heptane, 2-(3-methyl-5-isoxazolyl)-, (1R,2S,4S)-rel-, 7-AZABICYCLO(2.2.1)HEPTANE, 2-(3-METHYL-5-ISOXAZOLYL)-, (1R,2S,4S)-REL-, orb1983188, CHEMBL5565807, SCHEMBL20741469, (1R,2S,4S)-2-(3-methyl-1,2-oxazol-5-yl)-7-azabicyclo[2.2.1]heptane, HY-138953, CS-0173498, Q5382428, rel-5-((1R,2S,4S)-7-Azabicyclo[2.2.1]heptan-2-yl)-3-methylisoxazole, REL-(1R,2S,4S)-2-(3-METHYL-5-ISOXAZOLYL)-7-AZABICYCLO(2.2.1)HEPTANE
Theoretical properties:
molecular_formula: C10H14N2O
molecular_weight: 178.23 g/mol
exact_mass: 178.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 38.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Epiboxidine is a chemical compound which acts as a partial agonist at neural nicotinic acetylcholine receptors, binding to both the α3β4 and the α4β2 subtypes. It was developed as a less toxic analogue of the potent frog-derived alkaloid epibatidine, which is around 200 times stronger than morphine as an analgesic but is deadly toxic.
Epiboxidine is around one-tenth as potent as epibatidine as an α4β2 agonist, but has around the same potency as an α3β4 agonist. It has only one-tenth of the analgesic power of epibatidine, but is also much less toxic.
Compound: Abt-418
SMILES: o1nc(C)cc1[C@H]2N(CCC2)C
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Synonyms: Abt-418, 147402-53-7, 3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole, B9I6MZL7BW, Isoxazole, 3-methyl-5-((2S)-1-methyl-2-pyrrolidinyl)-, DTXSID10163711, 3-Methyl-5-(1-methyl-2(S)-pyrrolidinyl)isoxazole, A-81418, Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]-, RefChem:911515, DTXCID6086202, 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole, (S)-3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole, Abt 418, CHEMBL274525, (S)-3-methyl-5-(1-methylpyrrolidin-2-yl)isoxazole, UNII-B9I6MZL7BW, 3-METHYL-5-((2S)-1-METHYLPYRROLIDIN-2-YL)-1,2-OXAZOLE, ILLGYRJAYAAAEW-QMMMGPOBSA-N, starbld0007485, SCHEMBL194161, orb1701282, Isoxazole, 3-methyl-5-(1-methyl-2-pyrrolidinyl)-, (S)-, GLXC-02111, Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]- (9CI), BDBM50035398, AKOS006273438, SDCCGSBI-0633691.P001, NCGC00165725-01, NCGC00165725-02, NCGC00165725-04, DB-287746, CS-0003272, 3-Methyl-5-(1methyl-2(S)-pyrrolidinyl)isoxazole, Q4650418, (s)-3-methyl-5-(1-methyl-2-pyrrolidinyl) isoxazole, (S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidinium, 3-Methyl-5-((S)-1-methyl-pyrrolidin-2-yl)-isoxazole
Theoretical properties:
molecular_formula: C9H14N2O
molecular_weight: 166.22 g/mol
exact_mass: 166.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 29.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ABT-418 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: ABT-418 is a drug developed by Abbott, that has nootropic, neuroprotective and anxiolytic effects, and has been researched for treatment of both Alzheimer's disease and ADHD. It acts as an agonist at neural nicotinic acetylcholine receptors, subtype-selective binding with high affinity to the α4β2, α7/5-HT3, and α2β2 nicotinic acetylcholine receptors but not α3β4 receptors  ABT-418 was reasonably effective for both applications and fairly well tolerated, but produced some side effects, principally nausea, and it is unclear whether ABT-418 itself will proceed to clinical development or if another similar drug will be used instead.
SMILES: O(c1c(ccc(c1)OC)/C=C\2/C(=NCCC2)c3cnccc3)C
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: GTS-21 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Pozanicline
SMILES: O(c1c(nccc1)C)C[C@H]2NCCC2
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Synonyms: Pozanicline, 161417-03-4, pozaniclina, 2-Methyl-3-(2S-pyrrolidinylmethoxy)pyridine, CL2002R563, A-87089.0, Pyridine, 2-methyl-3-[(2S)-2-pyrrolidinylmethoxy]-, DTXSID20167149, A-870890, Pyridine, 2-methyl-3-((2S)-2-pyrrolidinylmethoxy)-, pozaniclinum, RefChem:175661, ABYT 089, DTXCID0089640, 2-methyl-3-(2-pyrrolidinylmethoxy)pyridine, (S)-, 2-METHYL-3-((2S)-PYRROLIDIN-2-YLMETHOXY)PYRIDINE, Abt-089, 2-methyl-3-{[(2S)-pyrrolidin-2-yl]methoxy}pyridine, 2-methyl-3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine, Pozanicline (USAN), Pozanicline [USAN], CHEMBL127071, ABT 089, Pozanicline [USAN:INN], UNII-CL2002R563, POZANICLINE [INN], 2-Methyl-3-(2-(S)-pyrrolidinylmethoxy)pyridine, POZANICLINE [WHO-DD], SCHEMBL194037, orb1706777, SCHEMBL29378392, YRVIKLBSVVNSHF-JTQLQIEISA-N, 2-methyl-3-(2-pyrrolidinylmethoxy)pyridine dihydrochloride, (R)-isomer, BDBM50056147, EBC-46290, PDSP1_001326, PDSP2_001310, AKOS040742435, DB05458, DA-50099, HY-14565, CS-0003448, NS00068125, D09367, EN300-6488435, 2-Methyl-3-((S)-1-pyrrolidin-2-ylmethoxy)-pyridine, BRD-K79803033-300-01-3, Q14664566, Pyridine, 2-methyl-3-(2-pyrrolidinylmethoxy)-, (S)-
Theoretical properties:
molecular_formula: C11H16N2O
molecular_weight: 192.26 g/mol
exact_mass: 192.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 34.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: POZANICLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pozanicline (INN, codenamed ABT-089) is a drug developed by Abbott, that has nootropic and neuroprotective effects. Animal studies suggested it useful for the treatment of ADHD and subsequent human trials have shown ABT-089 to be effective for this application. It binds with high affinity subtype-selective to the α4β2 nicotinic acetylcholine receptors and has partial agonism to the α6β2 subtype, but not the α7 and α3β4 subtypes familiar to nicotine. It has particularly low tendency to cause side effects compared to other drugs in the class.
Compound: SCHEMBL5449728
SMILES: O=C1NC=2C(=O)C(=C(NCCN(C)C)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C
InChIKey: KUFRQPKVAWMTJO-LVKYINPESA-N
Synonyms: SCHEMBL5449728, NS00073667, Q27166554, carbamic acid [(3R,5S,6R,7S,10S,11S)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
Theoretical properties:
molecular_formula: C32H48N4O8
molecular_weight: 616.7 g/mol
exact_mass: 616.34721450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 8
heavy_atom_count: 44
topological_polar_surface_area: 170 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: c1(ccccc1)/C=C\c2ccccc2
InChIKey: PJANXHGTPQOBST-QXMHVHEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>cis</i>-isomer of stilbene.
chembl: (Z)-1,2-DIPHENYLETHENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3-Hydroxykynurenine
SMILES: O=C(O)C(N)CC(=O)c1c(N)c(O)ccc1
InChIKey: VCKPUUFAIGNJHC-UHFFFAOYSA-N
Synonyms: 3-Hydroxykynurenine, 484-78-6, 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid, dl-3-Hydroxykynurenine, 3-(3-Hydroxyanthraniloyl)alanine, ALANINE, 3-(3-HYDROXYANTHRANILOYL)-, Benzenebutanoic acid, alpha,2-diamino-3-hydroxy-gamma-oxo-, NSC-96400, CHEBI:1547, 27723548JL, alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid, 4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate, RefChem:94333, 3-Hydroxy-dl-kynurenine, 2147-61-7, Hydroxykynurenine, Kynurenine, 3-hydroxy-, Kynurenine, 3-hydroxy (R,S), MFCD00047832, 2-Amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoicacid, .alpha.,2-Diamino-3-hydroxy-.gamma.-oxobenzenebutanoic acid, DL-3-Hydroxykyunrenine, rac 3-Hydroxy Kynurenine Hydrochloride Salt, CCRIS 4426, 3-(3-hydroxyanthraniloyl)-alanine, NSC 96400, 2-amino-4-(2-amino-3-hydroxy-phenyl)-4-oxo-butanoic acid, Hydroxykinurenine, OH-Kynurenine, DTXSID00862009, a,2-Diamino-3-hydroxy-?-oxo-benzenebutanoic acid; 3-(3-Hydroxyanthraniloyl)-alanine; 3-Hydroxykynurenine, Prestwick_659, Prestwick0_000451, Prestwick1_000451, Prestwick2_000451, Prestwick3_000451, WLN: ZR BQ FV1YZVQ, BSPBio_000522, SCHEMBL180582, SPBio_002461, 3-Hydroxykynurenine (Standard), BPBio1_000576, CHEMBL442576, orb1692675, SCHEMBL29375641, BCBcMAP01_000037, EX-A7998H, GLXC-10453, HMS1569K04, UNII-27723548JL, NSC96400, MSK2391-100W, 3-(2-amino-3-hydroxybenzoyl)alanine, AKOS016004491, EBC-617012, FH64905, HY-113294R, SMP1_000159, NCGC00179533-01, NCGC00179533-02, DA-49603, MS-23258, DB-042892, HY-113294, CS-0059538, NS00015254, C02794, G12118, a,2-Diamino-3-hydroxy-g-oxobenzene butanoic acid, DL-Hydroxykynurenine Solution in Water, 100ug/mL, Q2815992, Benzenebutanoic acid,2-diamino-3-hydroxy-.gamma.-oxo-, Benzenebutanoic acid, .alpha.,2-diamino-3-hydroxy-.gamma.-oxo-
Theoretical properties:
molecular_formula: C10H12N2O4
molecular_weight: 224.21 g/mol
exact_mass: 224.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 217 °C
Descriptions:
pubchem: 3-hydroxykynurenine is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite.
chebi: A hydroxykynurenine  that is kynurenine substituted by a hydroxy 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-Hydroxykynurenine is a metabolite of tryptophan, which filters UV light in the human lens. It is one of two pigments identified as responsible for the goldenrod crab spider's (Misumena vatia) yellow coloration.
SMILES: O=C(O)/C(/N)=C(\C(=O)O)/C=C/C=O
InChIKey: KACPVQQHDVBVFC-PMRVSPHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3.
Compound: 2-methyl-3-oxopropanoic acid
SMILES: O=C(O)C(C=O)C
InChIKey: VOKUMXABRRXHAR-UHFFFAOYSA-N
Synonyms: 2-methyl-3-oxopropanoic acid, 6236-08-4, Methylmalonaldehydic acid, Malonaldehydic acid, methyl-, 036CTC7X1V, Propanoic acid, 2-methyl-3-oxo-, Propionic acid, beta-formyl-, CHEBI:16256, RefChem:1063716, Methylmalonate semialdehyde, methylmalonic acid semialdehyde, 2-METHYL-3-OXO-PROPANOIC ACID, UNII-036CTC7X1V, ch3-malonate-semialdehyde, formylpropionic acid, methylmalonate-semialdehyde, SCHEMBL60935, 3-Oxo-2-methylpropanoic acid, SCHEMBL210209, SCHEMBL8896312, SCHEMBL27838564, SCHEMBL28860484, DTXSID60274265, LMFA01060193, PROPIONIC ACID, .BETA.-FORMYL-, PD025825, NS00126060, C00349, Q2823209
Theoretical properties:
molecular_formula: C4H6O3
molecular_weight: 102.09 g/mol
exact_mass: 102.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-methyl-3-oxopropanoic acid is the 2-methyl-3-oxo derivative of propanoic acid. It is an aldehyde and a 3-oxo monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 2-methyl-3-oxopropanoate.
chebi: The 2-methyl-3-oxo derivative of propanoic acid.
wikipedia: α-Ketoisocaproic acid (α-KIC), also known as 4-methyl-2-oxovaleric acid, and its conjugate base and carboxylate, α-ketoisocaproate, are metabolic intermediates in the metabolic pathway for L-leucine. Leucine is an essential amino acid, and its degradation is critical for many biological duties. α-KIC is produced in one of the first steps of the pathway by branched-chain amino acid aminotransferase by transferring the amine on L-leucine onto alpha ketoglutarate, and replacing that amine with a ketone. The degradation of L-leucine in the muscle to this compound allows for the production of the amino acids alanine and glutamate as well. In the liver, α-KIC can be converted to a vast number of compounds depending on the enzymes and cofactors present, including cholesterol, acetyl-CoA, isovaleryl-CoA, and other biological molecules. Isovaleryl-CoA is the main compound synthesized from ɑ-KIC. α-KIC is a key metabolite present in the urine of people with Maple syrup urine disease, along with other branched-chain amino acids. Derivatives of α-KIC have been studied in humans for their ability to improve physical performance during anaerobic exercise as a supplemental bridge between short-term and long-term exercise supplements. These studies show that α-KIC does not achieve this goal without other ergogenic supplements present as well. α-KIC has also been observed to reduce skeletal muscle damage after eccentrically biased resistance exercises in people who do not usually perform those exercises.