JAZL/ChemGist-CHON huggingface dataset:
Compound: Alanine, 3-anthraniloyl-, DL-
SMILES: O=C(O)C(N)CC(=O)c1c(N)cccc1
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
Synonyms: Alanine, 3-anthraniloyl-, DL-, 3039-10-9, RefChem:1076289, dl-Kynurenine, rac Kynurenine, 3-Anthraniloyl-DL-alanine, Alanine, 3-anthraniloyl-, (+/-)-Kynurenine, MFCD00025194, Kynurenin, Benzenebutanoic acid, .alpha.,2-diamino-.gamma.-oxo-, alpha-2-Diamino-gamma-oxobenzenebutyric acid, DL-Kynurenine, free base, Quinurenine, (+-)-Kynurenine, rac-Kynurenine, UNII-298M20B2AU, a,2-Diamino-?-oxobenzenebutanoic Acid; 3-Anthraniloylalanine; DL-Kynurenine; Kynurenin; dl-Kynurenine;, EINECS 206-445-9, Spectrum_001162, Tryptophan Impurity 14, KYNURENINE [MI], KYNURENINE, DL-, SpecPlus_000330, 2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid #, Spectrum2_001380, Spectrum3_000781, Spectrum4_001916, Spectrum5_000632, alpha,2-Diamino-gamma-oxobenzenebutanoic acid, 2-Amino-4-(2-aminophenyl)-4-oxobutanoicacid, SCHEMBL20874, BSPBio_002482, KBioGR_002539, KBioSS_001642, DivK1c_006426, SPECTRUM1500879, SPBio_001340, orb1304624, CHEMBL1377927, SCHEMBL29349989, BDBM31880, KBio1_001370, KBio2_001642, KBio2_004210, KBio2_006778, KBio3_001702, KYNURENINE, (+/-)-, Alanine, 3-anthraniloyl- (8CI), CCG-38856, DL-Kynurenine, >=95.0% (NT), SBB005347, STL453545, AKOS015894416, CS-W015220, EBC-616016, HY-W014504, SDCCGMLS-0066734.P001, NCGC00017339-02, NCGC00017339-03, NCGC00095648-01, NCGC00095648-02, AS-12298, FK172296, ST057185, SY107296, 2-Amino-3-(2-aminobenzoyl)propionic acid, DB-006353, DB-050656, NS00074151, DL-2-Amino-3-(2-aminobenzoyl)propionic acid, 2-Amino-4-(2-aminophenyl)-4-oxobutyric acid, C01718, D86788, K-9000, 2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid, .alpha.-2-diamino-.gamma.-oxobenzenebutyric acid, DL-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid, F223134, SR-05000002450, SR-05000002450-1, Q32908783, Benzenebutanoic acid, alpha,2-diamino-gamma-oxo- (9CI), AD0899CA-9379-461E-BD7D-45908947C589
Theoretical properties:
molecular_formula: C10H12N2O3
molecular_weight: 208.21 g/mol
exact_mass: 208.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 106 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Kynurenine is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate.
chebi: A ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group.
chembl: KYNURENINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: SCHEMBL36751
SMILES: O=C[C@H](O)[C@H](O)[C@H](O)C(O)CO
InChIKey: GZCGUPFRVQAUEE-OBOOZECYSA-N
Synonyms: SCHEMBL36751
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A <small>D</small>-glucose in which the six carbon atoms have been replaced by the <small><sup>13</small></sup>C isotope.
Compound: Gulose
SMILES: O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIKey: GZCGUPFRVQAUEE-FSIIMWSLSA-N
Synonyms: Gulose, 19163-87-2, DTXSID90172700, RefChem:110629, GlyTouCan:G79319EQ, CHEBI:37691, DTXCID201474034, G79319EQ, D-(-)-GULOSE, (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal, aldehydo-D-gulose, D-aGulose, UNII-25008KX916, EINECS 224-118-9, D-GULOSE [MI], (3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, SCHEMBL37074, orb2941744, CHEBI:37695, GEO-04664, AKOS006310795, HY-W242887, CS-0343125, NS00083406, Q423227
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aldehydo-D-gulose is the open chain form of D-gulose. It is a D-gulose and an aldehydo-gulose. It is an enantiomer of an aldehydo-L-gulose.
chebi: The open chain form of <small>D</small>-gulose.
wikipedia: Gulose is an aldohexose sugar. It is a monosaccharide that is very rare in nature, but has been found in archaea, bacteria and eukaryotes. It also exists as a syrup with a sweet taste. It is soluble in water and slightly soluble in methanol. Neither the d- nor l-forms are fermentable by yeast.
D-Gulose is a C-3 epimer of D-galactose and a C-5 epimer of L-mannose.
Compound: D-altropyranose
SMILES: O1C(O)[C@@H](O)[C@H](O)[C@@H]([C@H]1CO)O
InChIKey: WQZGKKKJIJFFOK-RSVSWTKNSA-N
Synonyms: D-altropyranose, CHEBI:149545, RefChem:937670, GlyTouCan:G65726WP, G65726WP, D-Alt, D-Altropyranoside, D-Altrose, D(+)-Mannose, (3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, D-altro-hexopyranose, SCHEMBL79549, SCHEMBL8931259, SCHEMBL9149044, C06464, WURCS=2.0/1,1,0/[a1222h-1x_1-5]/1/
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-altropyranose is the pyranose form of D-altrose. It is an altropyranose and a D-altrose. It is an enantiomer of a L-altropyranose.
chebi: The pyranose form of <small>D</small>-altrose.
wikipedia: Altrose is an aldohexose sugar.  D-Altrose is an unnatural monosaccharide. It is soluble in water and practically insoluble in methanol. However, L-altrose has been isolated from strains of the bacterium Butyrivibrio fibrisolvens.
Altrose is a C-3 epimer of mannose. The ring conformation of α-altropyranoside is flexible compared to most other aldohexopyranosides, with idose as exception. In solution different derivatives of altrose have been shown to occupy both 4C1, OS2 and 1C4-conformations.
Compound: SCHEMBL448396
SMILES: O=C[C@@H](O)[C@H](O)[C@H](O)C(O)CO
InChIKey: GZCGUPFRVQAUEE-ZPQYLTHOSA-N
Synonyms: SCHEMBL448396
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A <small>D</small>-glucose in which the six carbon atoms have been replaced by the <small><sup>13</small></sup>C isotope.
Compound: 54078-29-4
SMILES: O=C1c2ncccc2-c3c1nccc3
InChIKey: FOSUVSBKUIWVKI-UHFFFAOYSA-N
Synonyms: 54078-29-4, 9h-cyclopenta[1,2-b:4,3-b']dipyridin-9-one, DTXSID10352406, 9H-Cyclopenta(1,2-b:4,3-b')dipyridin-9-one, RefChem:1075068, DTXCID90303471, 1,8-Diazafluoren-9-one, 1,8-Diazafluoran-9-one, DFO, MFCD00082335, 9H-1,8-Diazafluoren-9-one, 1,8-Diazafluorenone, V3B9KD3X5K, 6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one, 9H-Pyrido[3',2':3,4]cyclopenta[1,2-b]pyridin-9-one, Cyclopenta[1,2-b:4,3-b']dipyridin-9-one, 9H-Cyclopenta(1,2-b:4,3-b)dipyridin-9-one, 1,8-diaza-9-fluorenone, 1.8-diazafluoren-9-one, UNII-V3B9KD3X5K, Oprea1_197624, SCHEMBL730769, orb1307203, 1,8-Diaza-9H-fluoren-9-one, SCHEMBL29503833, FOSUVSBKUIWVKI-UHFFFAOYSA-, FOSUVSBKUIWVKI-UHFFFAOYSA-N, HY-D0903, CCG-51844, s6849, SBB056401, STL512995, AKOS005067599, CS-7828, AC-24652, AS-15405, SY016748, DB-052472, C15953, F069234, Q846399, SR-01000641120-1, pyridino[2',3'-1,5]cyclopenta[3,4-b]pyridin-9-one, InChI=1/C11H6N2O/c14-11-9-7(3-1-5-12-9)8-4-2-6-13-10(8)11/h1-6H
Theoretical properties:
molecular_formula: C11H6N2O
molecular_weight: 182.18 g/mol
exact_mass: 182.048012819 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 42.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,8-Diazafluoren-9-one (DFO) is an aromatic ketone first synthesized in 1950. It is used to find fingerprints and blood on porous surfaces. It makes fingerprints glow when they are lit by blue-green light.
DFO reacts with amino acids present in the fingerprint to form highly fluorescent derivatives.  Excitation with light at ~470 nm results in emission at ~570 nm.
SMILES: O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of 4-coumaric acid.
chembl: COUMARIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(OC(C)C)/C=C(/C=C/CC(CCCC(OC)(C)C)C)\C
InChIKey: NFGXHKASABOEEW-LDRANXPESA-N
Theoretical properties:
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: Perilla ketone
SMILES: O=C(c1cocc1)CCC(C)C
InChIKey: LVHLZMUFIYAEQB-UHFFFAOYSA-N
Synonyms: Perilla ketone, 553-84-4, 1-(3-Furyl)-4-methyl-1-pentanone, beta-Furyl isoamyl ketone, 1-(3-Furanyl)-4-methyl-1-pentanone, NSC-348407, CV69S6Y94V, DTXSID10203828, RefChem:860313, DTXCID40126319, perillaketone, 1-(furan-3-yl)-4-methylpentan-1-one, 1-Pentanone, 1-(3-furanyl)-4-methyl-, NSC348407, Purple Mint Plant Isolate, CHEMBL469753, 1-furan-3-yl-4-methylpentan-1-one, MFCD01939833, 1-(3-furyl)-4-methyl-pentan-1-one, NSC 348407, BRN 0114624, UNII-CV69S6Y94V, 1-Pentanone, 1-(3-furyl)-4-methyl-, 1-(3-Furanyl)-4-methyl-1-pentanone; 1-(3-Furyl)-4-methyl-1-pentanone; 3-(4-Methylpentanoyl)furan; NSC 348407;, PERILLA KETONE [MI], 5-17-09-00480 (Beilstein Handbook Reference), SCHEMBL4627614, WLN: T5OJ CV2Y1&1, CHEBI:195771, .BETA.-FURYL ISOAMYL KETONE, HY-N9508, BDBM50276352, EBC-06236, MSK180092, AKOS012403470, 1-(uran-3-yl)-4-methylpentan-1-one, MS-22906, NCI60_003097, DB-328913, CS-0182031, EN300-175722, G13090, Q7168519, Z1179940260
Theoretical properties:
molecular_formula: C10H14O2
molecular_weight: 166.22 g/mol
exact_mass: 166.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 30.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 223.00 to 225.00 °C. @ 760.00 mm Hg
Descriptions:
pubchem: Perilla ketone is an aromatic ketone.
chembl: PERILLAKETONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Perilla frutescens, known as deulkkae (Korean: 들깨) or Korean perilla in Korea, as egoma (Japanese: エゴマ)  in Japan, and as zisu (Chinese: 紫苏) in China, is a species of Perilla in the mint family Lamiaceae. It is an annual plant native to Southeast Asia and Indian highlands, and is traditionally grown in the Korean peninsula, southern China, Japan and India as a crop. A variety of this plant, P. frutescens var. crispa known as "shiso", is widely grown in Japan.
An edible plant, perilla is grown in gardens and attracts butterflies. It has a strong mint-like smell. The major volatile compound responsible for this characteristic aroma is perilla ketone, which is present in particularly high amounts in the leaves of Perilla frutescens described in this article.

In the United States, Perilla frutescens is a weed pest, toxic to cattle after ingestion.
SMILES: O=C1O[C@@H](/C=C/C(=C\[C@@H](C/C=C/C(=C\[C@H](C(=O)[C@H]([C@H](O)[C@H](C/C(=C/C(=O)O)/C)C)C)C)/C)C)/CC)[C@@H](C)C=C1
InChIKey: YACHGFWEQXFSBS-VGGXEBSBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A leptomycin having a (2<i>E</i>,10<i>E</i>,12<i>E</i>,16<i>Z</i>,18<i>E</i>)-double bond configuration as well as an ethyl substituent at position 17.
Compound: 3-methylbutyl 4-(dimethylamino)benzoate
SMILES: O=C(OCCC(C)C)c1ccc(N(C)C)cc1
InChIKey: OFSAUHSCHWRZKM-UHFFFAOYSA-N
Synonyms: 3-methylbutyl 4-(dimethylamino)benzoate, Isoamyl 4-N,N-dimethylaminobenzoate, RefChem:792044, 21245-01-2, Isoamyl 4-(Dimethylamino)benzoate, Spectraban, Padimatum, Benzoic acid, 4-(dimethylamino)-, 3-methylbutyl ester, 3-Methylbutyl 4-Dimethylaminobenzoate, MFCD00059356, Isopentyl 4-(Dimethylamino)benzoate, isopentyl p-dimethylaminobenzoate, DTXSID3046580, 4-(Dimethylamino)benzoic acid 3-methylbutyl ester, NCGC00166258-01, 4-(Dimethylamino)benzoic acid isoamyl ester, 956679A27P, 4-Dimethylaminobenzoic acid isoamyl ester, DTXCID1026580, Isoamyl 4-(Dimethylamino)benzoate [contains 2-Methylbutyl 4-(Dimethylamino)benzoate], CAS-21245-01-2, 3-Methylbutyl-4-dimethylaminobenzoate, Padimate [INN:BAN], Padimatum [INN-Latin], Padimato [INN-Spanish], Isoamyl4-(dimethylamino), SCHEMBL59872, MLS004773981, isoamyl p-dimethylaminobenzoate, CHEMBL1358100, CHEBI:136011, UNII-956679A27P, EINECS 244-288-8, Tox21 112377, Tox21_112377, AKOS015890281, Tox21_112377_1, HY-W101586, 4-Dimethylaminobenzoic acid isoamylester, NCGC00166258-02, AC-13351, AS-14840, DA-74536, FD151644, SMR003500672, SY057394, CS-0154228, D1760, I1013, NS00020602, SOAMYL P-(N,N-DIMETHYLAMINO)BENZOATE, ST51038301, 4-(Dimethylamino)benzoic Acid Isopentyl Ester, D70477, Benzoic acid, p-(dimethylamino-), isopentyl ester, ISOPENTYL ALCOHOL, P-(DIMETHYLAMINO)BENZOATE, 4-Dimethylaminobenzoic acid isoamylester 3-Methylbutyl, BRD-K03277473-001-01-2, Q27271746, BENZOIC ACID, P-(DIMETHYLAMINO)-, ISOPENTYL ESTER, 4-(DIMETHYLAMINO)BENZOIC ACID 3-METHYLBUTYL ESTER [MI]
Theoretical properties:
molecular_formula: C14H21NO2
molecular_weight: 235.32 g/mol
exact_mass: 235.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Padimate A is a benzoate ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Padimate A is an organic compound that is an ingredient in some sunscreens. It is a dimethyl ester derivative of PABA. This aromatic chemical absorbs ultraviolet rays thereby preventing sunburn. However, its chemical structure and behaviour is similar to an industrial free radical generator. In Europe this chemical was withdrawn in 1989 for unstated reasons.
In the US it was never approved for use in sunscreens.
Compound: 1,2-Dimethoxybenzene
SMILES: O(c1c(OC)cccc1)C
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Synonyms: 1,2-Dimethoxybenzene, Veratrole, 91-16-7, Veratrol, O-DIMETHOXYBENZENE, Pyrocatechol dimethyl ether, Catechol dimethyl ether, 2-Methoxyanisole, Benzene, 1,2-dimethoxy-, O,O-Dimethyl catechol, 2-Dimethoxybenzol, Synthol, Brenzkatechindimethylether, FEMA No. 3799, Dimethylether pyrokatechinu, 61WJZ2Q41I, DTXSID7047065, NSC-16934, DTXCID5027065, CHEBI:59114, RefChem:71964, 202-045-3, Benzene, o-dimethoxy-, DIMETHOXYBENZENE, methylguaiacol, MFCD00008357, Methyl guaiacol, NSC 16934, o-dimethoxy-benzene, Orthodimethoxybenzene, 1,2-dimethoxy-benzene, CHEMBL1668603, 1,2-Dimethoxybenzene puriss., Guaiacol methylether, Benzene-1,2,3,4-d4,5,6-dimethoxy-, 1,2-dimethoxy benzene, 1,2-Dimethoxybenzene (veratrole), Dimethylether pyrokatechinu [Czech], EINECS 202-045-3, UNII-61WJZ2Q41I, AI3-02281, dimethoxy benzene, catechol dimethylether, Methoxamine Impurity 3, Guaiacol EP Impurity C, VERATROLE [MI], ortho-dimethyl hydroquinone, bmse010219, VERATROL [WHO-DD], EC 202-045-3, SCHEMBL8674, NCIOpen2_004258, WLN: 1OR BO1, ghl.PD_Mitscher_leg0.397, Veratrole; o-Dimethoxybenzene, SCHEMBL105872, SCHEMBL123985, SCHEMBL513956, orb1705701, SCHEMBL3180289, SCHEMBL6284608, SCHEMBL6723335, SCHEMBL10947092, SCHEMBL29351917, FEMA 3799, CS-B1822, HY-B1812, NSC16934, Tox21_302297, 1,2-DIMETHOXYBENZENE [FHFI], BBL011562, BDBM50336488, EBC-03954, SBB060065, STL146732, 1,2-Dimethoxybenzene, >=99%, FG, AKOS000120951, CCG-327696, FD31519, CAS-91-16-7, NCGC00256103-01, AS-12860, SY001445, DB-013756, D0627, NS00006452, ST51046312, 1,2-Dimethoxybenzene, ReagentPlus(R), 99%, EN300-16122, D70447, 1,2-Dimethoxybenzene, puriss., >=99.0% (GC), F079036, Q131994, 1,2-Dimethoxybenzene, Vetec(TM) reagent grade, 98%, Z53833941, F1908-0109, InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H, Guaiacol Imp. C (EP); 1,2-Dimethoxybenzene; Veratrole; Guaiacol Impurity C
Theoretical properties:
molecular_formula: C8H10O2
molecular_weight: 138.16 g/mol
exact_mass: 138.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 206.00 °C. @ 760.00 mm Hg
melting_point: 22.5 °C
density: 1.082-1.086
solubility: Insoluble in water
vapor_pressure: 0.47 [mmHg]
Descriptions:
pubchem: Veratrole is a dimethoxybenzene with the methoxy groups at ortho-positions. It has a role as a plant metabolite.
chebi: A dimethoxybenzene with the methoxy groups at <em>ortho</em>-positions.
chembl: 1,2-DIMETHOXYBENZENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,2-Dimethoxybenzene, commonly known as veratrole, is an organic compound with the formula C6H4(OCH3)2. It is one of three isomers of dimethoxybenzene. It is a colorless liquid, with a pleasant odor and slight solubility in water.  It is the dimethyl ether derived from pyrocatechol.
SMILES: O=C(O)CCCCCCC/C=C/CCCCCCCC
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 9-octadecenoic acid and the <i>trans</i>-isomer of oleic acid.
chembl: ELAIDIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Apterin
SMILES: O=c1oc2c(ccc3c2[C@@H](O)[C@@H](C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C)C)O3)cc1
InChIKey: ALEQYOXVXJKFOM-KTZZUYPUSA-N
Synonyms: Apterin, 53947-89-0, (8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one, (8S,9R)-9-hydroxy-8-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-one, RefChem:113563, SCHEMBL30782252, DTXSID10726668, CHEBI:176055, AKOS032949126, FS-8143, DA-71003, XA163810, HY-130787, CS-0113416, NS00094644, Q4782227, (8S,9R)-9-hydroxy-8-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-8,9-dihydrofuro[2,3-h]chromen-2-one, (8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrouro[2,3-h]chromen-2-one, 2-[(8S,9R)-9-Hydroxy-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl beta-D-glucopyranoside
Theoretical properties:
molecular_formula: C20H24O10
molecular_weight: 424.4 g/mol
exact_mass: 424.13694696 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 155 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Apterin is a furanocoumarin.
wikipedia: Apterin is a furanocoumarin and the glucoside of vaginol. It has been isolated from the root of plants in the family Apiaceae such as members of the genus Angelica, including the garden angelica and Zizia aptera.
Compound: NITROSOBENZENE
SMILES: O=Nc1ccccc1
InChIKey: NLRKCXQQSUWLCH-UHFFFAOYSA-N
Synonyms: NITROSOBENZENE, 586-96-9, Benzene, nitroso-, ZI9W9E8G2Z, CHEBI:27986, NSC-66479, DTXSID7060417, RefChem:166122, DTXCID6042444, 209-591-1, NOB, MFCD00002059, CHEMBL98797, NSC66479, EINECS 209-591-1, NSC 66479, UNII-ZI9W9E8G2Z, nitroso benzene, nitroso-benzene, keto-aniline, Nitrosobenzene, >=97%, bmse000925, Epitope ID:115006, NITROSOBENZENE [MI], Nitrosobenzene (Substrate 1), SCHEMBL103117, SCHEMBL135781, SCHEMBL135782, orb2279193, SCHEMBL3176061, SCHEMBL5014218, BDBM50065935, AKOS000283822, EBC-610977, CS-11867, SY031930, DB-009239, HY-121641, N0367, NS00002623, C06876, EN300-172931, I10262, 10.14272/NLRKCXQQSUWLCH-UHFFFAOYSA-N.1, F501135, doi:10.14272/NLRKCXQQSUWLCH-UHFFFAOYSA-N.1, InChI=1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5
Theoretical properties:
molecular_formula: C6H5NO
molecular_weight: 107.11 g/mol
exact_mass: 107.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 29.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitrosobenzene is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a member of benzenes and a nitroso compound. It is functionally related to a benzene.
chebi: A nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O<small><sub>2</sub></small> and azobenzene.
chembl: NITROSOBENZENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitrosobenzene is the organic compound with the formula C6H5NO. It is one of the prototypical organic nitroso compounds. Characteristic of its functional group, it is a dark green species that exists in equilibrium with its pale yellow dimer. Both monomer and dimer are diamagnetic.