JAZL/ChemGist-CHON huggingface dataset:
Compound: ETHYL ISOVALERATE
SMILES: O=C(OCC)CC(C)C
InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N
Synonyms: ETHYL ISOVALERATE, 108-64-5, Ethyl 3-methylbutanoate, Ethyl 3-methylbutyrate, Ethyl isopentanoate, Isovaleric acid, ethyl ester, Butanoic acid, 3-methyl-, ethyl ester, 3-Methylbutyric acid ethyl ester, Ethyl beta-methylbutyrate, FEMA No. 2463, DTXSID3047057, NSC-8869, 9ZZ5597636, DTXCID1027057, CHEBI:31571, RefChem:138970, 203-602-3, 3-Methylbutanoic acid ethyl ester, Ethyl isovalerianate, MFCD00009203, Butyric acid, 3-methyl-, ethyl ester, Ethyl iso-pentanoate, Ethylisovalerate, ethyl 3-methyl-butanoate, Isovaleric Acid Ethyl Ester, Isopentanoic acid ethyl ester, Ethyl Isovalerate(Isovaleric Acid Ethyl Ester), WE(2:0/4:0(3Me)), Ethyl isovalerate (natural), CCRIS 1345, NSC 8869, EINECS 203-602-3, BRN 1744677, AI3-21996, ethyl iso-valerate, UNII-9ZZ5597636, 3-Methyl-butanoic acid ethyl ester, Ethyl isovalerate, 98%, SCHEMBL27828, SCHEMBL128170, SCHEMBL395031, SCHEMBL446469, SCHEMBL452697, ETHYL ISOVALERATE [MI], SCHEMBL3066350, ETHYL ISOVALERATE [FCC], Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI), CHEMBL3183097, ETHYL ISOVALERATE [FHFI], FEMA 2463, PPXUHEORWJQRHJ-UHFFFAOYSA-, NSC8869, 3-methyl-butyric acid ethyl ester, (CH3)2CHCH2C(O)OC2H5, WLN: 2OV1Y1 & 1, Tox21_301194, LMFA07010511, SBB061114, Ethyl isovalerate, analytical standard, AKOS008947869, Ethyl isovalerate, >=98%, FCC, FG, NCGC00248327-01, NCGC00255092-01, CAS-108-64-5, FE162240, LS-13340, Ethyl isovalerate, purum, >=97.0% (GC), I0194, NS00012424, ST51047176, Ethyl isovalerate, natural, >=98%, FCC, FG, Q2815995, F1905-7028, InChI=1/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
Theoretical properties:
molecular_formula: C7H14O2
molecular_weight: 130.18 g/mol
exact_mass: 130.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 131.00 to 133.00 °C. @ 760.00 mm Hg
melting_point: -99.3 °C
density: 0.862-0.866
solubility: 2 mg/mL at 20 °C
Descriptions:
pubchem: Ethyl isovalerate is the fatty acid ethyl ester of isovaleric acid. It has a role as a metabolite. It is a fatty acid ethyl ester and an olefinic compound. It is functionally related to an isovaleric acid.
chebi: The fatty acid ethyl ester of isovaleric acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl isovalerate is an organic compound that is the ester formed from ethyl alcohol and isovaleric acid.  It has a fruity odor and flavor and is used in perfumery and as a food additive.
Compound: 4-HYDROXYPYRIDINE
SMILES: O=c1cc[nH]cc1
InChIKey: GCNTZFIIOFTKIY-UHFFFAOYSA-N
Synonyms: 4-HYDROXYPYRIDINE, 626-64-2, 4-Pyridinol, DTXSID2052310, DTXCID9030882, CHEBI:87614, RefChem:1070836, pyridin-4-ol, pyridin-4(1H)-one, 108-96-3, 4(1H)-Pyridinone, 4-Pyridone, 1H-pyridin-4-one, 4-Pyridinone, 4-Oxopyridine, 4-Pyridol, gamma-Hydroxypyridine, gamma-Pyridone, 4(1H)-Pyridone, .gamma.-Pyridone, MFCD00006419, .gamma.-Hydroxypyridine, 1,4-Dihydro-4-pyridinone, NSC5080, 3P2MV07G53, NSC-5080, NSC-146174, NSC-26021, NSC 5080, EINECS 210-958-3, 1,4-dihydropyridin-4-one, Butanoic acid,heptafluoro-,1,10-decanediyl ester(9ci), BRN 0105800, UNII-3P2MV07G53, AI3-61970, 4-hydroxypridine, p-Hydroxypyridine, Pyridin-4-one, 4-hydroxy-pyridine, hydropyridin-4-one, CQG, EINECS 203-633-2, MFCD00040458, NSC 146174, pyridine, 4-hydroxy-, 4-Hydroxypyridine, 95%, SCHEMBL3107, HYDROXYPYRIDINE, 4-, SCHEMBL13353, 5-21-07-00152 (Beilstein Handbook Reference), MLS004491722, SCHEMBL130113, SCHEMBL200660, SCHEMBL301997, SCHEMBL332060, SCHEMBL788891, 4-hydroxypyridine, AldrichCPR, CHEMBL237459, orb2802576, SCHEMBL1384665, SCHEMBL6013078, SR-1C7, CHEBI:133125, Fr14055, STR01041, EINECS 222-380-9, Tox21_303817, BBL022970, c1201, NSC146174, SBB005800, STL363251, AKOS000121024, AKOS022377006, AC-2927, BS-3730, CS-W007690, EBC-656496, FH02024, HY-W007690, MSK170682-100M, PB17041, SB52275, NCGC00357095-01, CAS-626-64-2, SMR003288679, ST044793, SY003367, SY112252, DB-014976, DB-040853, CS-0166783, H0332, NS00022560, EN300-21574, D82355, 4-Hydroxypyridine Solution in Methanol, 100ug/mL, AC-907/34116018, F045193, Q230024, 4-Pyridinol; 4-Pyridol; NSC 5080; gamma-Hydroxypyridine;, A1E9A648-09AC-4FC9-A7AF-37534D102469, InChI=1/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7
Theoretical properties:
molecular_formula: C5H5NO
molecular_weight: 95.10 g/mol
exact_mass: 95.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.39 [mmHg]
Descriptions:
pubchem: 4-pyridone is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is a tautomer of a 4-hydroxypyridine.
chebi: The simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Pyridone is an organic compound with the formula C5H4NH(O).  It is a colorless solid.
Compound: Wrightiadione
SMILES: O=c1c2c(oc3c1-c4c(cccc4)C3=O)cccc2
InChIKey: CXXCRLLJRGEAJV-UHFFFAOYSA-N
Synonyms: Wrightiadione, Benz[b]indeno[1,2-e]pyran-6,11-dione, 148180-61-4, KWW2264QDT, INDENO[2,1-B]CHROMENE-6,11-DIONE, Benz(b)indeno(1,2-E)pyran-6,11-dione, Indeno(2,1-b)chromene-6,11-dione, DTXSID70439666, RefChem:934242, DTXCID50390488, UNII-KWW2264QDT, CHEMBL3629616, 6H,11H-Indeno(2,1-b)chromene-6,11-dione, 6H,11H-INDENO[2,1-B]CHROMENE-6,11-DIONE, orb2815539, BDBM50128509, Benzo[b]indeno[1,2-e]pyran-6,11-dione
Theoretical properties:
molecular_formula: C16H8O3
molecular_weight: 248.23 g/mol
exact_mass: 248.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Wrightiadione is an isoflavone that occurs in the plant Wrightia tomentosa and can also be synthesized. It is a novel template for the TrkA kinase inhibitors.
Compound: Noroxymorphone
SMILES: O=C1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](NCC5)C4)CC1
InChIKey: HLMSIZPQBSYUNL-IPOQPSJVSA-N
Synonyms: Noroxymorphone, 33522-95-1, (-)-Noroxymorphone, 7,8-Dihydro-14-hydroxynormorphinone, 14-Hydroxydihydronormorphinone, EN 3169, 9NZ7111A9O, DTXSID80955145, EN-3169, Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-, (5alpha)-, RefChem:166668, DTXCID801528190, 251-561-5, Nor Oxymorphone, (5alpha)-4,5-Epoxy-3,14-dihydroxymorphinan-6-one, Nor Oxymorphone (1.0mg/ml in DMSO), (4R,4aS,7aR,12bS)-4a,9-dihydroxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-one, Naloxone EP Impurity A, UNII-9NZ7111A9O, desethenyl_naloxone, EINECS 251-561-5, Naltrexone impurity B, Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-, (5.alpha.)-, SCHEMBL136548, NOROXYMORPHONE [WHO-DD], CHEBI:187724, HLMSIZPQBSYUNL-IPOQPSJVSA-N, NOROXYMORPHONE [USP IMPURITY], Nor Oxymorphone (1 mg/ml in DMSO), (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, IN167106, NS00015493, 4,5alpha-Epoxy-3,14-dihydroxy morphinan-6-one, 3,14-Dihydroxy-5alpha-4,5-epoxymorphinan-6-one, Q25102255, (5.alpha.)-4,5-epoxy-3,14-dihydroxymorphinan-6-one, 4,5?-Epoxy-3,14-dihydroxymorphinan-6-one (noroxymorphone), Morphinan-6-one, 4,5alpha-epoxy-3,14-dihydroxy- (8CI), Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-, (5alpha)- (9CI), NALOXONE HYDROCHLORIDE DIHYDRATE IMPURITY A [EP IMPURITY], Naltrexone EP Impurity B; Naloxone EP Impurity A; Naltrexone Methylbromide Impurity G, (4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzouro[3,2-e]isoquinolin-7-one
Theoretical properties:
molecular_formula: C16H17NO4
molecular_weight: 287.31 g/mol
exact_mass: 287.11575802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 78.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Noroxymorphone is a member of phenanthrenes.
wikipedia: Noroxymorphone is an opioid which is both a metabolite of oxymorphone and oxycodone and is manufactured specifically as an intermediate in the production of narcotic antagonists such as naltrexone and others. It is a potent agonist of the μ-opioid receptor, but is poorly able to cross the blood-brain-barrier into the central nervous system, and for this reason, has only minimal analgesic activity.
In the United States, noroxymorphone is controlled as a Schedule II Narcotic controlled substance with an ACSCN of 9637 and in 2014 the DEA set annual aggregate manufacturing quotas of 17 500 kilogrammes for conversion and 1262.5 kg for sale. In other countries, it may be similarly controlled, controlled at a lower level, or regulated in another way.
SMILES: O1c2c(OC)ccc3c2C45C1/C(=N/N=C\6/C7Oc8c(O)ccc9c8C7%10C(O)(C(N(C)CC%10)C9)CC6)/CCC4(O)C(N(CC%11CC%11)CC5)C3
InChIKey: ORPKJVOXWSMNDJ-DBMXBCQFSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Dibutanoylmorphine
SMILES: O=C(Oc1c2OC3C(OC(=O)CCC)C=CC4C53c2c(CC4N(C)CC5)cc1)CCC
InChIKey: DOTAVBXFXPVSAS-UHFFFAOYSA-N
Synonyms: Dibutanoylmorphine, DOTAVBXFXPVSAS-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C25H31NO5
molecular_weight: 425.5 g/mol
exact_mass: 425.22022309 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 31
topological_polar_surface_area: 65.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dibutyrylmorphine (also known as dibutanoylmorphine) is the 3,6-dibutyryl ester of morphine, first synthesized by the CR Alders Wright organization in the United Kingdom in 1875.
In animal studies its potency as an analgesic is higher compared to morphine, but lower than that of heroin.
Its structure is similar to that of  other morphine esters such as heroin and nicomorphine. In many countries it is controlled as an ester of a controlled substance.
Esters of morphine were first produced by boiling morphine in acids or acid anhydrides including acetic, formic, propanoic, benzoic, butyric, and others, forming numerous mono-, di-, and tetraesters. Some of these were later researched further by others and some were eventually marketed.  They included heroin, the first designer drugs which were produced in the late 1920s to replace heroin when it was outlawed by the League of Nations, medicinal drugs such as nicomorphine and others.  Some of the corresponding esters of codeine, dihydrocodeine, dihydromorphine, isocodeine were also developed, such as the cough suppressant nicocodeine. The 3,6-diesters of morphine are drugs with more rapid and complete central nervous system penetration due to increased lipid solubility and other structural considerations.
Compound: 13464-97-6
SMILES: O=[N+](O)[O-].NN
InChIKey: AFEBXVJYLNMAJB-UHFFFAOYSA-N
Synonyms: 13464-97-6, hydrazine mononitrate, Hydrazinium nitrate, B8357Z64IP, RefChem:788607, 236-690-7, hydrazine nitrate, Hydrazine, mononitrate, hydrazine;nitric acid, Hydrazine, nitrate (1:1), Hydrazine, nitrate, UNII-B8357Z64IP, 37836-27-4, EC 236-690-7, EINECS 236-690-7, HYDRAZONIUM NITRATE, SCHEMBL239426, DTXSID0065484, HYDRAZINIUM(1+) NITRATE, Nitric acid--hydrazine (1/1), AKOS015911631, DB-319657, Q27274487
Theoretical properties:
molecular_formula: H5N3O3
molecular_weight: 95.06 g/mol
exact_mass: 95.03309103 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Hydrazine nitrate is an inorganic compound with the chemical formula N2H4·HNO3. It has usage in liquid explosives as an oxidizer. It exists in two crystalline forms, stable α-type and unstable β-type. The former is usually used in explosives. Its solubility is small in alcohols but
large in water and hydrazine. It has strong hygroscopicity, only slightly lower than ammonium nitrate.
Hydrazine nitrate has a good thermal stability. Its weight loss rate at 100 °C is slower than that of ammonium nitrate. Its explosion point is 307 °C (50% detonation) and explosion heat is about 3.829 MJ/kg. Because it has no carbon elements, the detonation products are not solid and their average molecular weight is small.
Compound: 17-debromoaplysiatoxin
SMILES: O=C1O[C@@H]([C@H](O)C)CC(=O)OC2[C@H](C)[C@H](O[C@]3(O[C@](C1)(O)[C@@H](CC3(C)C)C)C2)[C@H](CC[C@H](OC)c4cc(O)ccc4)C
InChIKey: REAZZDPREXHWNV-BUNNSNHRSA-N
Synonyms: 17-debromoaplysiatoxin, CHEMBL282159, BDBM50041401, NS00075610, Q23718672, (1S,3R,4S,9R,13S,14R)-13-Hydroxy-9-((R)-1-hydroxy-ethyl)-3-[(1S,4S)-4-(3-hydroxy-phenyl)-4-methoxy-1-methyl-butyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxa-tricyclo[11.3.1.1*1,5*]octadecane-7,11-dione, (1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1(1,5)]octadecane-7,11-dione, (1S,3R,4S,9R,13S,14R)-13-Hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadecane-7,11-dione
Theoretical properties:
molecular_formula: C32H48O10
molecular_weight: 592.7 g/mol
exact_mass: 592.32474772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 7
heavy_atom_count: 42
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Debromoaplysiatoxin is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a carcinogenic agent, a protein kinase C agonist, a marine metabolite, an algal metabolite and a cyanotoxin. It is an ether, an organic heterotricyclic compound, a member of phenols, a secondary alcohol, a cyclic hemiketal, a spiroketal and a member of aplysiatoxins.
chebi: A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position <em>para</em> to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Debromoaplysiatoxin is a toxic agent produced by the blue-green alga Lyngbya majuscula. This alga lives in marine waters and causes seaweed dermatitis. Furthermore, it is a tumor promoter which has an anti-proliferative activity against various cancer cell lines in mice.
Compound: Cyclobuxine D
SMILES: O[C@H]1[C@@H]([C@]2(CC[C@]34[C@H]([C@@]2(C1)C)CC[C@@H]5[C@@]3(CC[C@@H](C5=C)NC)C4)C)[C@@H](NC)C
InChIKey: BSNZFQANPMIOIU-WZBMPAQFSA-N
Synonyms: Cyclobuxine D, 2241-90-9, NSC-102244, RP83EW60V2, NSC-91720, DTXSID101046371, (3beta,5alpha,16alpha,20S)-14-Methyl-3,20-bis(methylamino)-4-methylene-9,19-cyclopregnan-16-ol, (1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol, 9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3beta,5alpha,16alpha,20S)-, (1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-((1S)-1-(methylamino)ethyl)-7-methylidenepentacyclo(9.7.0.01,3.03,8.012,16)octadecan-14-ol, RefChem:129411, DTXCID501528191, CYCLOBUXINE-D, UNII-RP83EW60V2, C25H42N2O, NSC 91720, CYCLOBUXINE D [MI], CHEBI:3999, orb1992903, SCHEMBL4998841, HY-N4080, NSC91720, AKOS040732894, 9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3.beta.,5.alpha.,16.alpha.,20S)-, DA-72476, FC145223, CS-0032070, NS00094264, T10913, AH-034/21167117, Q25110141, 9, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3.beta.,5.alpha.,16.alpha.,20S)-, (1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylene-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol, (3.BETA.,5.ALPHA.,16.ALPHA.,20S)-14-METHYL-3,20-BIS(METHYLAMINO)-4-METHYLENE-9,19-CYCLOPREGNAN-16-OL, 3a,12a-dimethyl-7-(methylamino)-1-[1-(methylamino)ethyl]-6-methylenetetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-2-ol, 9,19-Cyclo-5-alpha,9-beta-pregnan-16-alpha-ol, 14-methyl-3-beta,20-alpha-bis(methylamino)-4-methylene-, 9,19-Cyclo-5alpha,9beta-pregnan-16alpha-ol, 14-methyl-3beta,20alpha-bis(methylamino)-4-methylene-, 9,9.beta.-pregnan-16.alpha.-ol, 14-methyl-3.beta.,20.alpha.-bis(methylamino)-4-methylene-
Theoretical properties:
molecular_formula: C25H42N2O
molecular_weight: 386.6 g/mol
exact_mass: 386.329713967 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 44.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclobuxine D is a steroid alkaloid.
wikipedia: Cyclobuxine is an alkaloid, which can be found in Buxus sempervirens (family Buxaceae) better known as common boxwood, and is derived from the cholesterol skeleton. Alkaloids can be found in the whole plant, but the largest amounts of alkaloids (up to 3%) including cyclobuxine can be found in the leaves and bark.
Compound: Glycidamide
SMILES: O=C(N)C1OC1
InChIKey: FMAZQSYXRGRESX-UHFFFAOYSA-N
Synonyms: Glycidamide, Oxirane-2-carboxamide, 5694-00-8, Oxiranecarboxamide, 2-oxiranecarboxamide, 2,3-Epoxypropanamide, Glycidic acid amide, 6G5ELX5XYN, DTXSID2031374, DTXCID0011374, (+--)-oxiranecarboxamide, RefChem:143822, 227-163-2, CCRIS 2677, EINECS 227-163-2, UNII-6G5ELX5XYN, BRN 1280744, HSDB 7804, GLYCAMIDE-, GLYCIDAMIDE [HSDB], SCHEMBL33498, 5-18-06-00003 (Beilstein Handbook Reference), SCHEMBL442601, orb1697087, Glycidamide, analytical standard, CHEMBL3560005, (+/-)-OXIRANECARBOXAMIDE, Tox21_303874, MFCD00468053, AKOS000175961, AKOS016843442, NCGC00357136-01, CAS-5694-00-8, DB-335425, HY-119329, CS-0067053, NS00033608, G76949, Q1532444
Theoretical properties:
molecular_formula: C3H5NO2
molecular_weight: 87.08 g/mol
exact_mass: 87.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 55.6 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: Glycidamide is an organic compound with the formula H2NC(O)C2H3O.  It is a colorless oil.  Structurally, it contains adjacent amides and epoxide functional groups.  It is a bioactive, potentially toxic or even carcinogenic metabolite of acrylonitrile and acrylamide. It is a chiral molecule.
Compound: Tolibut
SMILES: O=C(O)CC(c1ccc(C)cc1)CN
InChIKey: MSZRPURXKHMSFF-UHFFFAOYSA-N
Synonyms: Tolibut, 28311-38-8, UJ5N9SJ9NL, RefChem:190290, 4-amino-3-(4-methylphenyl)butanoic acid, (R)-4-Amino-3-p-tolylbutanoic acid, (S)-4-Amino-3-p-tolylbutanoic acid, 67112-56-5, 67112-57-6, (R)-4-Amino-3-p-tolylbutanoicacid, (S)-4-amino-3-(p-tolyl)butanoic acid, UNII-UJ5N9SJ9NL, Oprea1_567181, SCHEMBL18386267, DTXSID00951003, AKOS014313751, 4-amino-3-(p-methyl-phenyl)butanoic acid, F21327, AB00080391-01, EN300-1868302, Benzenepropanoic acid, beta-(aminomethyl)-4-methyl-
Theoretical properties:
molecular_formula: C11H15NO2
molecular_weight: 193.24 g/mol
exact_mass: 193.110278721 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: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tolibut, also known as 3-(p-tolyl)-4-aminobutyric acid (or β-(4-methylphenyl)-GABA), is drug that was developed in Russia. It is an analogue of γ-aminobutyric acid (GABA) and is the 4-methyl analogue of phenibut, and is also an analogue of baclofen where the 4-chloro substitution has been replaced with a 4-methyl substitution. Tolibut has been described as possessing analgesic, tranquilizing, and neuroprotective properties. It is not fully clear as to whether the drug was ever approved or used medically in Russia.
SMILES: O1c2c(OC)ccc3c2C45C1C(O)C=CC4C(N(CC=C)CC5)C3
InChIKey: XAOWELGMJQTJQR-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C20H23NO3
molecular_weight: 325.4 g/mol
exact_mass: 325.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Tris(2,2,2-trinitroethyl)orthoformate
SMILES: O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])COC(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: NWWHXKXUBVOXEX-UHFFFAOYSA-N
Synonyms: Tris(2,2,2-trinitroethyl)orthoformate, Trinitroethylorthoformate, 14548-59-5, TNEOF, Trinitroethyl orthoformate, 2-[bis(2,2,2-trinitroethoxy)methoxy]-1,1,1-trinitroethane, SCHEMBL9767932, DTXSID80932613, tris-(2,2,2-trinitroethyl) orthoformate
Theoretical properties:
molecular_formula: C7H7N9O21
molecular_weight: 553.18 g/mol
exact_mass: 552.97564827 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 21
rotatable_bond_count: 9
heavy_atom_count: 37
topological_polar_surface_area: 440 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: TNEOC
SMILES: O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])COC(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: JPTHXHQVODRICI-UHFFFAOYSA-N
Synonyms: TNEOC, Tetrabis(2,2,2-trinitroethyl(orthocarbonate, Trinitroethylorthocarbonate, Trinitroethyl orthocarbonate, 14548-58-4, Tetrakis(trinitroethyl) orthocarbonate, RefChem:386491, TNEOC [trinitroethylorthocarbonate]., 1,1,1-trinitro-2-[tris(2,2,2-trinitroethoxy)methoxy]ethane, SCHEMBL1479312, DTXSID9074802, tetra(trinitroethyl)orthocarbonate
Theoretical properties:
molecular_formula: C9H8N12O28
molecular_weight: 732.22 g/mol
exact_mass: 731.95709765 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 28
rotatable_bond_count: 12
heavy_atom_count: 49
topological_polar_surface_area: 587 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trinitroethylorthocarbonate, also known as TNEOC, is an organic compound with the chemical formula C(OCH2C(NO2)3)4. It is an oxidizer with excellent chemical stability. Its explosion point is 238 °C, and it begins to be decomposed at 200 °C. Its explosion heat is 5.797 J/g and specific volume is 694 L/kg. Its structure is closely related to that of trinitroethylorthoformate (TNEOF). Both are highly explosive and very shock-sensitive, and may be dissolved in nitroalkanes to reduce their shock-sensitivity.