mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> is an alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc having beta-configuration at the reducing end anomeric centre. It has the role of epitope. It is also related to or classified as alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc .
The molecule <smiles>CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C</smiles> is a medetomidine. It has a role as an alpha-adrenergic agonist, a non-narcotic analgesic, an analgesic and a sedative. It is an enantiomer of a levomedetomidine.
The molecule <smiles>[H][Pb]([H])([H])[H]</smiles> is plumbane. It is also related to or classified as mononuclear parent hydride, lead hydride.
The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>OC(=O)CC[C@H](N)C</smiles> is 4R-aminopentanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)O)NC(=O)C</smiles> is a member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. It is a member of muramic acids and a carbohydrate phosphate. It derives from a N-acetyl-alpha-D-muramic acid. It is a conjugate acid of a N-acetyl-alpha-D-muramate 1-phosphate(3-).
The molecule <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1O)c2=O</smiles> is Cajanin. It has the role of metabolite. It is also related to or classified as 7-methoxyisoflavones .
The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)O.[Na+]</smiles> is the sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action, liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma. It contains a 3,3',5-triiodo-L-thyroninate.
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CC\C=C\C(C)C</smiles> is Dinorcapsaicin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)C1C/C=C\\CCO</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a homoallylic alcohol. It is a conjugate acid of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion . It is also related to or classified as tryptophan zwitterion .
The molecule <smiles>C=1C(=CC=C(C1)O)C2OC3C(CO2)O3</smiles> is A cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as epoxide . It is also related to or classified as phenols . It is also related to or classified as oxabicycloalkane, cyclic acetal.
The molecule <smiles>C1=CC=NC(=C1)CC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as 2-pyridylacetyl. It has a role as a metabolite. It is a member of pyridines and a N-acylglycine.
The molecule <smiles>COC1=C(C=C(C=C1)CCC(=O)O)OC</smiles> is a monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. It is a monocarboxylic acid and a dimethoxybenzene. It derives from a propionic acid.
The molecule <smiles>COCCOC(=O)C1=CN(C2CC2)C2=CC(Cl)=C(F)C=C2C1=O</smiles> is A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, (2-methoxyethoxy)carbonyl, fluoro and chloro substituents at positions 1, 3, 6 and 7, respectively. It is a bactericide developed by Shandong United Pesticide Industry Co., Ltd that exhibits potent activity against various bacterial pathogens in agriculture. It has the role of antibacterial agent. It has the role of agrochemical.  It is also related to or classified as ether . It is also related to or classified as carboxylic ester . It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, cyclopropanes.
The molecule <smiles>C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1</smiles> is A phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. It has the role of mycotoxin. It has the role of calcium channel blocker. It has the role of carcinogenic agent. It has the role of teratogenic agent. It has the role of nephrotoxin. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. Its functional parent is ochratoxin alpha. It is a conjugate acid of ochratoxin A(1-). It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound .  It is also related to or classified as N-acyl-L-phenylalanine . It is also related to or classified as isochromanes, phenylalanine derivative.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2OC)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)O)O</smiles> is a tetrasaccharide derivative comprised of abequose, mannose and two glucose residues in linear sequence, connected by alpha-linkages (1->3), (1->3) and (1->4), respectively, and with beta-configuration at the anomeric centre.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)(O)O)O</smiles> is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. It derives from a (9Z)-octadecen-1-ol. It is a conjugate acid of a 1-oleyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@]3([H])C[C@@]4(C)CC[C@]5(C)CC[C@H](C(C)C)[C@@]5([H])[C@]4([H])[C@@]3([H])C[C@]21C</smiles> is A sesterterpene produced by subrutilane synthase from the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as carbopolycyclic compound.
The molecule <smiles>O1[C@@H]([C@](O)([C@@]2([C@@]3([C@]([C@]4(C([C@@]5([C@@]([C@@H](O)C4)(C[C@@H](O)CC5)[H])C)=CC3)[H])(CC2)[H])C)[H])C)[C@@H]1[C@H](C(C)C)C</smiles> is 22R,23S-epoxy-5alpha-campest-9(11)-en-3beta,6alpha,20S-triol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN</smiles> is a tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It is a member of tryptamines, a primary amino compound and an aromatic ether. It derives from a serotonin. It is a conjugate base of a 5-nonyloxytryptaminium(1+).
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl)CCCCCC(=O)O</smiles> is A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has the role of hapten. Its functional parent is ochratoxin A. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound .   It is also related to or classified as N-acyl-L-phenylalanine . It is also related to or classified as isochromanes, diastereoisomeric mixture, phenylalanine derivative.
The molecule <smiles>[C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)[O-]</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin A3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@H](O)[C@@H](O)[C@@]21O</smiles> is (9xi,14xi,25S)-cholestane-3beta,4beta,6beta,7alpha,8,15alpha,16beta,26-octol. It has the role of antifungal agent. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid .    It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as 8-hydroxy steroid, 6beta-hydroxy steroid, 26-hydroxy steroid, 4-hydroxy steroid.
The molecule <smiles>C[NH3+]</smiles> is the conjugate acid of methylamine; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of methylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
The molecule <smiles>C(C([O-])=O)[C@H](C([O-])=O)SC[C@H]([NH3+])C([O-])=O</smiles> is major microspecies at pH 7.3.S-(2-succino)-L-cysteine. It is also related to or classified as S-succinyl-L-cysteine(2-) .
The molecule <smiles>[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O</smiles> is 3,6-anhydro-D-galactose. Its functional parent is D-galactose. It is also related to or classified as aldehyde . It is also related to or classified as anhydrohexose .
The molecule <smiles>C[C@H](C(=O)[O-])N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is an D-alpha-amino acid anion arising from deprotonation of the carboxy groups and protonation of the guanidino group of D-octopine. It is a conjugate base of a D-octopine and a D-octopine dizwitterion.
The molecule <smiles>Br.Br.CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C</smiles> is A hydrobromide salt obtained by reaction of nirogacestat with two equivalents of hydrobromic acid. It has the role of antineoplastic agent. It has the role of gamma-secretase modulator. It is also related to or classified as hydrobromide .
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have R-configuration. Its functional parent is arachidonic acid. It is a conjugate acid of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC=CC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 2,3-dehydroacyl-CoA anion arising from deprotonation of phosphate and diphosphate functions of pent-3-enoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>O1C(C1)(C(OC(=O)C(O)C(CC)C)/C=C/C=C/C=C/C(O)=O)C</smiles> is AF Toxin II. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O1OC(CC1C(OO)CCCC(OC)=O)/C=C/C=C/C=C/C(OO)CCCCC</smiles> is methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=O)C1=CC=C(C=C1)OC(=O)C</smiles> is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of acetophenones and a member of phenyl acetates. It derives from an acetophenone.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is A galactonic acid compound having L-configuration. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-galactonate. It is also related to or classified as galactonic acid.
The molecule <smiles>O1[C@]2([C@](CC[C@@]([C@H](C1=O)C)(C2)[H])(O)C)[H]</smiles> is an organic heterobicyclic compound that is 2-oxabicyclo[3.3.1]nonan-3-one which has been substituted by an oxo group at position 3, methyl groups at positions 4 and 8, and by a hydroxy group at position 8 (the 1R,4R,5R,8S stereoisomer). Isolated from the plant endophytic fungus Pestalotiopsis foedan. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as tertiary alcohol . It is also related to or classified as monoterpenoid, organic heterobicyclic compound.
The molecule <smiles>O1C(=CC=C1)C(OCC=C)=O</smiles> is 2-Propenyl 2-furancarboxylate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> is N-Acetyl-alpha-D-hexosamine 1-phosphate. It is a conjugate acid of N-acetyl-alpha-D-hexosamine 1-phosphate(2-). It is also related to or classified as phospho sugar.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC(=CC(=C2)C3=C(C(=O)NC(=C3)C4=C(C=CC(=C4)Cl)O)C#N)OCC5=CC=CC=C5</smiles> is a pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by cyano, 3,5-bis(benzyloxy)phenyl, and 5-chloro-2-hydroxyphenyl groups, respectively. It is an inhibitor for Survivin-Ran protein complex. It has a role as an inhibitor, an antineoplastic agent, a survivin dimerisation modulator and an antimitotic. It is a hydroxynitrile, a pyridone, a member of phenols, a benzyl ether, an aromatic ether and a member of monochlorobenzenes.
The molecule <smiles>[4He++]</smiles> is nucleus of the (4)He atom. It is also related to or classified as atomic nucleus . It is also related to or classified as helium(2+) .
The molecule <smiles>O(C=1C=2N(C3=C(C(=O)C2C=CC1OC)C(O)=CC(OC)=C3)C)C</smiles> is Citpressine II. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1C2=C(C=CC(=C2)O)NC1=O</smiles> is a fatty amide obtained by formal condensation of the carboxy group of arachidonic acid with the amino group of 2-oxoserotonin. It has a role as a human metabolite. It is a fatty amide, a member of hydroxyindoles, a member of phenols and a member of oxindoles. It derives from a serotonin and an arachidonic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(OC)C2)CO</smiles> is Persiconin. 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@H](C)[C@H]1CC=C(CC1)C</smiles> is A monocarboxylic acid that is propionic acid which is substituted at position 2 by a 4-methylcyclohex-3-en-1-yl group (the R,R stereoisomer). A secondary metabolite with antifungal activity obtained from the endophytic fungus Pestalotiopsis foedan, obtained from the branch of the upriver orange mangrove, Bruguiera sexangula. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as monocarboxylic acid, monoterpenoid.
The molecule <smiles>C[C@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCO)(C)O)C)CO</smiles> is a diterpenoid that is 13,14,15,16-tetranorlabdane substituted by hydroxy grousp at positions 8, 12 and 18. It has been isolated from the aerial parts of Crassocephalum mannii and has been shown to exhibit COX-1 and COX-2 activity. It has a role as a plant metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tertiary alcohol, a diterpenoid and a triol.
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](C(O7)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is a heptasaccharide and a glucooligosaccharide.
The molecule <smiles>[Eu++]</smiles> is europium(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as europium cation, divalent metal cation.
The molecule <smiles>C1(C(C([C@@H](CO)OC1OP(=O)([O-])[O-])O)O)NC(=O)C</smiles> is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-).
The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1CC=5C(=O)OC([C@H]6C7=C(C(O)=CC=C7)C(=O)C[C@]6(O)C8=CC=CC=C8)=CC5O)O</smiles> is Wailupemycin H. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O(C1=CC(=CC(O)=C1)CO)C</smiles> is Sylvopinol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>P(=O)([O-])(OC[C@H]([C@H]([C@H](CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as carbohydrate phosphate.
The molecule <smiles>C1[C@H]([C@H](C(=O)O1)O)O</smiles> is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4R-diastereomer). It is a butan-4-olide and a diol.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the L-enantiomer of tryptophanium. It has the role of animal metabolite. It has the role of plant metabolite. It is a conjugate acid of L-tryptophan. It is also related to or classified as tryptophanium .
The molecule <smiles>C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. Its functional parent is arachidonic acid. It is a conjugate acid of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid .
The molecule <smiles>O1[C@H](CC(=O)C=C1CC=2C=C(OC)C=C(O)C2)C</smiles> is Citreovirenone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C[N+](C)(C)C)SC(=O)C.[I-]</smiles> is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine.
The molecule <smiles>[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O</smiles> is A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has the role of mycotoxin. It is also related to or classified as dialdehyde.
The molecule <smiles>OCC1OC(C(O)C(O)C1O)N1C=C(CC2=CC=C(C=C2)C2CC2)C2=C(F)C=CC=C12</smiles> is A fluoroindole that is 1H-indole substituted by a beta-D-glucopyranosyl, 4-cyclopropylbenzyl, and fluoro groups at positions 1, 3 and 4, respectively. It is a highly potent and selective SGLT2 inhibitor, with antihyperglycemic effects in high-fat diet-fed KK mice. It has the role of hypoglycemic agent. It has the role of sodium-glucose transport protein subtype 2 inhibitor.  It is also related to or classified as N-glycosyl compound . It is also related to or classified as fluoroindole, benzenes, cyclopropanes.
The molecule <smiles>C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have S-configuration. Its functional parent is arachidonic acid. It is a conjugate acid of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate. It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid .
The molecule <smiles>CC(=O)N(C)N(C1=CC=CC=C1)C(=O)C(=O)N(C)C</smiles> is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a carbohydrazide and a monocarboxylic acid amide.
The molecule <smiles>O(C(=O)CCC(OC)=O)CC</smiles> is Ethyl methyl_succinate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12</smiles> is an indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17. It is also related to or classified as primary alcohol . It is also related to or classified as phenols . It is also related to or classified as indole alkaloid, secondary amino compound, tertiary amino compound.
The molecule <smiles>CC1=C(NC(=O)N=C1)N</smiles> is a pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has a role as a human metabolite. It is a member of pyrimidines and a methylcytosine. It derives from a cytosine.
The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)[O-])O</smiles> is an organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It has a role as a human metabolite. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(2-).
The molecule <smiles>CC1=C(CCO1)SSC1=C(C)OCC1</smiles> is A member of the class of  dihydrofurans that is disulfane in which both hydrogen's are substituted by 2-methyl-4,5-dihydrofuran-3-yl groups. It is a flavouring agent found in meat. It has the role of flavouring agent. It has the role of Maillard reaction product. It has the role of human metabolite. It is also related to or classified as organic disulfide . It is also related to or classified as dihydrofuran.
The molecule <smiles>[H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O</smiles> is an octadecenoic acid having a cis- or trans- double bond at position 6. It is also related to or classified as octadecenoic acid.
The molecule <smiles>C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have R-configuration. Its functional parent is arachidonic acid. It is a conjugate acid of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate. It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid .