mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1nc2=NC(=O)N=c2c(=O)[nH]1</smiles> is an oxopurine that is guanine which is substituted by an oxo group at position 8. Its functional parent is guanine. It is also related to or classified as 2-aminopurines . It is also related to or classified as oxopurine.
The molecule <smiles>OC(=O)[C@@H](N)C([2H])([2H])[2H]</smiles> is L-Alanine-d3. Its functional parent is L-alanine. It is also related to or classified as deuterated compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(OCC1=C(OC)C(=C(OCC=C(C)C)C=C1CO)C)C</smiles> is 8-zinniol acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)CCCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group. It is a conjugate acid of isomyristate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid.
The molecule <smiles>C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe]</smiles> is the complex formed between iron(III) and citrate. It has a role as an Escherichia coli metabolite. It derives from a citric acid.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO</smiles> is aldehydo-L-galactose. It is also related to or classified as L-galactose . It is also related to or classified as aldehydo-galactose .
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is glutathione disulfide. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of glutathione disulfide(2-).  It is also related to or classified as organic disulfide . It is also related to or classified as glutathione derivative.
The molecule <smiles>[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12</smiles> is corynan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>NC(CC(=O)O)C</smiles> is A beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has the role of metabolite. Its functional parent is butyric acid. It is a conjugate acid of 3-aminobutyrate. It is also related to or classified as monocarboxylic acid, beta-amino acid.
The molecule <smiles>O=C(OCCCC/C=C/CCC(=O)O)/C=C(/C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@H]([C@@H](O)C)C)[C@H]([C@H]1O)O)\C</smiles> is Pseudomonic acid D. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC(=O)O.C(C(CO)(CO)N)O</smiles> is an acetate salt resulting from the reaction of equimolar amounts of tris and acetic acid. It has a role as a buffer. It contains a member of Htris.
The molecule <smiles>C(CCCCCCCCCCCCCCC(O)=O)CCC(C)O</smiles> is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is a conjugate acid of 19-hydroxyicosanoate. It is also related to or classified as long-chain fatty acid .   It is also related to or classified as secondary alcohol . It is also related to or classified as straight-chain saturated fatty acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>[H]\C(C)=C1/CN[C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC</smiles> is perivine. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, alkaloid ester, indole alkaloid, cyclic ketone.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-).
The molecule <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@H]2O)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Kaempferol 3-rhamninoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It has the role of tumour antigen. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-serine derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)N)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C</smiles> is a hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has a role as a bacterial metabolite. It is a hopanoid and an amino cyclitol. It derives from a bacteriohopane-32,33,34,35-tetrol.
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C</smiles> is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
The molecule <smiles>[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is morphine sulfate pentahydrate. It is also related to or classified as hydrate, alkaloid sulfate salt.
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It is a member of ureas, a member of naphthols, a naphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a Sirius red F3B(6-).
The molecule <smiles>C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CCC/C(=C/C(=O)C=C(C)C)/C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, a member of phenols and an aromatic ketone.
The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC(OC)=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C)C(=C3)OC)C=C(O)C=C2O</smiles> is Flavoside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=O)[O-].C(=O)[O-].O.O.[Mg+2]</smiles> is the magnesium salt of formic acid, which exists in the solid state as a dihydrate. It is a magnesium salt and a hydrate. It derives from a formic acid.
The molecule <smiles>CC1=C(C)C(O)=C(C)C(C)=C1O</smiles> is A member of the class of hydroquinones that is benzene-1,4-diol carrying four methyl groups at positions 2, 3, 5 and 6. It has the role of volatile oil component. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as hydroquinones . It is also related to or classified as methylbenzene.
The molecule <smiles>O1C(O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]2O[C@@H]([C@@H](N[C@H]3C=C([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)C</smiles> is Amylostatin XG. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C(CCCCCCCCCCCCCCO)CCCCC([O-])=O</smiles> is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 20-hydroxyicosanoic acid. The major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>OC(=O)CC(=N)C(O)=O</smiles> is A succinic acid derivative having an imino group at the 2-position. It has the role of Escherichia coli metabolite. Its functional parent is succinic acid. It is a conjugate acid of iminoaspartate. It is a conjugate acid of iminoaspartate(1-).  It is also related to or classified as ketimine . It is also related to or classified as aspartic acid derivative, C4-dicarboxylic acid.
The molecule <smiles>[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(O)ccc21</smiles> is A member of the class of pterocarpans that is (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene which is substituted by a hydroxy group at position 3, a second hydroxy group at position 6a (resulting in the CIP stereochemical designation changing to R,R), and a methylenedioxy group at positions 8-9. It is a metabolite of the pea phytoalexin (+)-pisatin, produced by the pea-pathogenic Fusarium oxysporum forma specialis pisi, and a number of other fungi, including Fusarium anruioides, Fusarium avenaceum, Mycosphaerella pinodes, and Stemphylium botryosum. Its functional parent is (+)-maackiain. It is also related to or classified as pterocarpans . It is also related to or classified as tertiary alcohol .
The molecule <smiles>S(OCC1(OC(C(O)C1O)CO)OC2OC(C(O)C(O)C2O)CO)(O)(=O)=O</smiles> is {[3,4-dihydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>[NH3+][C@@H](CO)C(O)=O</smiles> is A serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. It is a conjugate acid of L-serine. It is also related to or classified as serinium .
The molecule <smiles>N([C@@H](CCC(N)=O)C(=O)O)C(CCCOC=1C=CC(=CC1Cl)Cl)=O</smiles> is an N(2)-acyl-L-glutamine that is L-glutamine in which one of the hydrogens of the alpha-amino group has been replaced by a 4-(2,4-dichlorophenoxy)butanoyl group. Its functional parent is 2,4-DB. It is a conjugate acid of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-). It is also related to or classified as N(2)-acyl-L-glutamine . It is also related to or classified as dichlorobenzene . It is also related to or classified as aromatic ether.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1C(=C(C(=O)C[C@@H]1C)C(=O)C)C</smiles> is Citreothiopyrane A. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O</smiles> is A tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6. It is also related to or classified as amino monosaccharide, tetradeoxyhexose derivative.
The molecule <smiles>C=1(C=CC(=CC1O)/C=C(/C(NCC=2C=CC=CC2)=O)\C#N)O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has the role of geroprotector. It has the role of antioxidant. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It has the role of STAT3 inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as catechols . It is also related to or classified as enamide .
The molecule <smiles>O(C1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)CO)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)CO)C1)C)C(=O)C</smiles> is 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as withanolide.
The molecule <smiles>OC(=O)CNCP(O)(O)=O</smiles> is A phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicides worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has the role of EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor. It has the role of herbicide. It has the role of agrochemical. It is a conjugate acid of glyphosate(1-). It is a conjugate acid of glyphosate(2-).  It is also related to or classified as phosphonic acid . It is also related to or classified as glycine derivative.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O</smiles> is A steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is also related to or classified as steroid phosphate oxoanion.
The molecule <smiles>COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule <smiles>CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC</smiles> is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of phenothiazines and a member of piperidines. It contains a methylsulfanyl group.
The molecule <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O</smiles> is A viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite. Its functional parent is beta-D-apiose. Its functional parent is homoeriodictyol.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as viscumneoside, flavanone glycoside.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H]1O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O</smiles> is a prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has a role as a metabolite. It is a prostanoid, an oxo dicarboxylic acid, a secondary alcohol and a ketone.
The molecule <smiles>[H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)NC(C)=O)C(C)N(C)C</smiles> is A steroid alkaloid that is 5alpha-pregnane substituted by an acetylamino group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of plant metabolite.   It is also related to or classified as aza-steroid . It is also related to or classified as acetamides, steroid alkaloid, tertiary amino compound.
The molecule <smiles>Oc1ccc2ccccc2c1\N=N\c1ccccc1</smiles> is Sudan I. It has the role of dye. Its functional parent is 2-naphthol. It is also related to or classified as monoazo compound.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)[O-]</smiles> is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.
The molecule <smiles>C(CCC)C[C@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is A 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14,15-EET(1-) .
The molecule <smiles>CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3[C@](CC[C@]2(O3)O)(C)O)C</smiles> is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. It has a role as a plant metabolite. It is a sesquiterpenoid, a lactol, a tertiary alcohol and an organic heterotricyclic compound.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C</smiles> is a oxysterol that is cholesterol in which the hydrogen at the 4beta position has been replaced by a hydroxy group. A metabolite of cholesterol formed by the drug-metabolizing enzyme cytochrome P450 3A4, it is one of the major oxysterols in the human circulation. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a diol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Fe]</smiles> is an iron group element atom that has atomic number 26. It has a role as a micronutrient and an Escherichia coli metabolite.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3C1=CO[C@@H](C)C3</smiles> is Biatriosporin J. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is a C5-acylcarnitine in which the acyl group specified is pivaloyl. It has a role as a metabolite. It derives from a pivalic acid.
The molecule <smiles>C1(=C(C(CCC1(C)C)(O)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C</smiles> is A beta-carotene carrying two additional hydroxy substituents at position 4. Its functional parent is beta-carotene. It is also related to or classified as cyclic carotene.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. It has the role of hepatoprotective agent. It has the role of plant metabolite. It is also related to or classified as beta-D-galactoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O</smiles> is A leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group. Its functional parent is leukotriene A4. It is also related to or classified as leukotriene . It is also related to or classified as polyunsaturated fatty acid, epoxy fatty acid.
The molecule <smiles>[C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C(O)=O</smiles> is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. Its functional parent is indole-3-butyric acid. It is a conjugate acid of N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as N(2)-acyl-L-glutamine . It is also related to or classified as indoles.
The molecule <smiles>OC(=O)C1(CC1(Cl)Cl)c1ccccc1</smiles> is 2,2-dichloro-1-phenylcyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid. It is also related to or classified as organochlorine compound .
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@@H]1CO[C@H](C3)C</smiles> is Biatriosporin I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is phyllohydroquinone.  It is also related to or classified as naphthohydroquinone . It is also related to or classified as polyprenylhydroquinone.
The molecule <smiles>[O-]C(=O)C[NH2+]CC([O-])=O</smiles> is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is a conjugate acid of iminodiacetate. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)O)OC)OC)OC)O</smiles> is a heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor. It has a role as a HIV-1 integrase inhibitor. It is an alkaloid, a heterocyclyl sulfate, a delta-lactone and a member of guaiacols. It is a conjugate acid of a lamellarin alpha 20-sulfate(1-).
The molecule <smiles>COc1ccc(C=CC)cc1</smiles> is A monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has the role of plant metabolite. It is also related to or classified as monomethoxybenzene.
The molecule <smiles>O=C1C=C2CCNC2=CC1=O</smiles> is A member of the class of indoledione that is 2,3,5,6-tetrahydro-1H-indole carrying oxo groups at positions 5 and 6; major microspecies at pH 7.3. It is an endogenous compound formed during dopamine oxidation and can induce neurotoxicity under certain aberrant conditions and induce Parkinson-like syndrome. It has the role of neurotoxin. It is also related to or classified as indoledione, orthoquinones.