mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is A pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has the role of anti-inflammatory drug. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO</smiles> is A single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL). It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O</smiles> is a cardenolide glycoside that is the 12-acetate of digoxin. It is a cardenolide glycoside and an acetate ester. It derives from a digoxin.
The molecule <smiles>C([C@H]([C@H]([C@](CO)(C(=O)[O-])O)O)O)O</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol.
The molecule <smiles>C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S</smiles> is a thiol and a S-substituted dihydrolipoamide. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite.
The molecule <smiles>CCCCCC(=O)/C=C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is an organic molecular entity and an oxo fatty acid anion. It is a conjugate base of a 15-oxoEDE.
The molecule <smiles>CC1=CC(=O)N(C(=C1)C2CCCCC2)O</smiles> is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2</smiles> is Asperochramide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1CCCCC1=O</smiles> is A cyclohexanedione carrying oxo substituents at positions 1 and 2. It is also related to or classified as cyclohexanedione .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C3=CC(=CC=C3)O</smiles> is 3-hydroxybenzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O=[N+](O)[O-].C=1C=CC2=C(C1)CCCC2C3=NCCN3</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness  of eyes due to minor eye irritations. It has the role of sympathomimetic agent. It has the role of vasoconstrictor agent. It has the role of ophthalmology drug. It is also related to or classified as organic nitrate salt.
The molecule <smiles>CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN(C)S(=O)(=O)C3=CC=C(S3)Br</smiles> is 2-[(5-bromo-2-thiophenyl)sulfonyl-methylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C</smiles> is Phomacin D. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol and a pentacyclic triterpenoid.
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)[C@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. It has a role as a human metabolite. It is a conjugate acid of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate.
The molecule <smiles>NC(=O)\C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of maleamic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=CC=C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a steroid saponin, a beta-D-glucoside, a delta-lactone, a 1-hydroxy steroid, a 6alpha-hydroxy steroid and a monosaccharide derivative.
The molecule <smiles>COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1</smiles> is A monocarboxylic acid anion that is the conjugate base of bispyribac, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(C)C</smiles> is an alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC(=O)C3=CC=CO3</smiles> is 2-furancarboxylic acid [4-[(2,4-dioxo-5-thiazolidinylidene)methyl]-2-methoxyphenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[H][C@@]12CC3=[NH+]C4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CC[NH3+])=C1)C2</smiles> is A primary ammonium ion resulting from the protonation of the imine nitrogen and primary amine; Major species at pH 7.3. It is a conjugate acid of huprine 19. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C1CC(C2=NCCN2)c2ccccc2C1</smiles> is tetryzoline. It has the role of sympathomimetic agent. It has the role of nasal decongestant. It is also related to or classified as carboxamidine . It is also related to or classified as imidazolines.
The molecule <smiles>CC[C@@H](CO)NCCN[C@@H](CC)CO</smiles> is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has a role as an antitubercular agent, an environmental contaminant and a xenobiotic. It is a member of ethanolamines and an ethylenediamine derivative.
The molecule <smiles>CC(=O)NC(CC1=CC=CC=C1)C(=O)O</smiles> is the N-acetyl derivative of phenylalanine. It has a role as an antidepressant and a metabolite. It is a N-acetyl-amino acid and a phenylalanine derivative.
The molecule <smiles>OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate.
The molecule <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O</smiles> is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of 7-O-acetylsalutaridinol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O=C1C(=O)C[C@H](CC(C)=C[C@@H]2[C@]3(C(C1)=O)C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)CO</smiles> is Phomacin E. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is this compound is not the conjugated base of CHEBI:59414 as the reducing end of of the sugar moiety is different
The molecule <smiles>C=1C=CC2=C(C1)CCCC2C3=[NH+]CCN3</smiles> is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of tetryzoline. It is also related to or classified as imidazolium ion.
The molecule <smiles>[H][C@@]12CC3=NC4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CCN)=C1)C2</smiles> is an organic heterotetracyclic compound that is 6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline substituted by chloro, 2-aminoethyl, and amino groups at positions 3, 9, and 12, respectively (the 7R,11R-stereoisomer). It is a butyrylcholinesterase inhibitor (IC50 = 1.2muM). It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotetracyclic compound, primary amino compound.
The molecule <smiles>CCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxydodecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3O)OC)OC)O</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule <smiles>CC(C)C12CC=C(C)C1C2</smiles> is A thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively. It is also related to or classified as thujene.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(C)C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of isobutylglucosinolate. It is also related to or classified as alkylglucosinolic acid.
The molecule <smiles>C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3</smiles> is A pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of prodrug. Its functional parent is Cilazaprilat. It is also related to or classified as ethyl ester . It is also related to or classified as dicarboxylic acid monoester, pyridazinodiazepine.
The molecule <smiles>[C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C</smiles> is A sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has the role of plant metabolite. Its functional parent is nicotinic acid.   It is also related to or classified as tertiary alcohol . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, organic heterotricyclic compound, bridged compound, benzoate ester, oxacycle, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC</smiles> is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>[Se]([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)(C2=NC(=CN2)C[C@@H](C([O-])=O)[N+](C)(C)C)=O</smiles> is major species at pH 7.3. It is also related to or classified as N-acetyl-D-hexosamine . It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups (located at positions 1 and 2 respectively) are octadecyl and icosanoyl. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
The molecule <smiles>CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC</smiles> is a member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It is a benzazepine, a tertiary amino compound, a carbobicyclic compound and an aromatic ether. It is a conjugate base of an ivabradine(1+).
The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21</smiles> is A member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. Its functional parent is 3,6,9-trihydroxypterocarpan. It is also related to or classified as pterocarpans . It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols .
The molecule <smiles>C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3.O</smiles> is A hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of prodrug. It is also related to or classified as hydrate.
The molecule <smiles>CC1=CC=C(C=C1)C(=NOC(=O)C2=CC(=CC=C2)F)N</smiles> is 3-fluorobenzoic acid [[amino-(4-methylphenyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O=C1OC([C@@]23O[C@@H]2C[C@]4([C@@]5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C(C48C(=O)O[C@H](C87O6)C)=C)C)C)(C)C</smiles> is Dhilirolide C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O.[O-]S(=O)(=O)[O-].O=[V+2]</smiles> is a hydrate derived from vanadyl sulfate (number of water molecules is not specified). It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.
The molecule <smiles>CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C</smiles> is a pyrazole acaricide and a tert-butyl ester. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. It derives from a hydride of a 1H-pyrazole.
The molecule <smiles>C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O</smiles> is any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine. It is also related to or classified as N-acetylhexosamine .
The molecule <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6. It has the role of antitussive. It is a conjugate acid of dibunate. It is also related to or classified as naphthalenesulfonic acid.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@]5([C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 5 (the 2alpha,3beta stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a triol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an ursane.
The molecule <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.Cl</smiles> is A hydrochloride obtained by combining N(gamma)-nitro-L-arginine methyl ester with one equivalent of hydrochloric acid. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@]([H])([C@H](C)C[C@@H](OC(C)=O)[C@]5([H])OC5(C)C)C(=O)[C@H](O)[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is 23-O-acetylshengmanol 3-O-beta-D-xylopyranoside. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N</smiles> is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It derives from an adenine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)O</smiles> is an icosatetraenoic acid in which the four double bonds have Z configuration and are located at positions 5, 11, 14 and 17. It has a role as a plant metabolite. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoate.
The molecule <smiles>Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is 23-epi-26-deoxyactein. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite, a mitogen, a PPARalpha agonist and a human urinary metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from a 14,15-EET.
The molecule <smiles>S(OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)(O)(=O)=O</smiles> is A disaccharide derivative consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is also related to or classified as enol . It is also related to or classified as oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>CC(C)C#C</smiles> is a terminal acetylenic compound that is but-1-yne substituted by a methyl group at position 3. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne. It derives from a hydride of a but-1-yne.
The molecule <smiles>OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO</smiles> is A heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 5 and 6. It has the role of metabolite. It is also related to or classified as heptitol .
The molecule <smiles>C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a thiouridine in which the oxygen replaced by sulfur is that at C-4. It has a role as an affinity label and an antimetabolite. It is a thiouridine and a nucleoside analogue.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is 26-Deoxyactein. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>CC(=O)NC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide and a substituted aniline.
The molecule <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O</smiles> is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as methyl ester .  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as N-nitro compound, L-arginine derivative.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(O[C@H](O)[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is Actein. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(C)(C[C@@H](C(=O)O)N)O</smiles> is the L-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a L-leucine derivative. It is an enantiomer of a 4-hydroxy-D-leucine.