mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O</smiles> is a member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has a role as a metabolite and an adrenergic antagonist. It is a member of benzofurans, a member of guanidines, a member of phenols, a dicarboxylic acid diamide and an aromatic ether. It derives from a p-coumaroylagmatine.
The molecule <smiles>CCC(O)CC(=O)C([O-])=O</smiles> is A medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. Its functional parent is hexanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion .  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion, hydroxy fatty acid anion, oxo fatty acid anion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is the 7alpha-hydroxy derivative of cholesterol. It has the role of mouse metabolite. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as oxysterol.
The molecule <smiles>C[C@H](CCC(C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid.
The molecule <smiles>CSCCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytrihomomethioninate. It is a conjugate base of a N-hydroxy-L-trihomomethionine.
The molecule <smiles>C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4CO)CC)C(=C2C)C=C</smiles> is 7(1)-hydroxychlorophyllide a. Its functional parent is chlorophyllide a. It is a conjugate acid of 7(1)-hydroxychlorophyllide a(1-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide.
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC</smiles> is a triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has a role as an anticonvulsant and a plant metabolite. It is a triglyceride and an octanoate ester.
The molecule <smiles>C=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol. It derives from an allyl alcohol and an UTP.
The molecule <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octanoate. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C</smiles> is A D-quinovose (6-deoxy-D-glucose) that is D-quinovofuranose in which the anomeric centre has beta configuration. It is also related to or classified as D-quinovose .
The molecule <smiles>CNCCC(Oc1ccccc1OC)c1ccccc1</smiles> is A secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It is also related to or classified as aromatic ether, secondary amino compound.
The molecule <smiles>CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O</smiles> is a member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a beta-adrenergic agonist, an environmental contaminant and a xenobiotic. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols.
The molecule <smiles>C(=C/C(=C(\\C(=O)O)/N)/C(=O)O)\\C=O</smiles> is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has a role as a human metabolite. It is an amino dicarboxylic acid, an oxo dicarboxylic acid, a muconic semialdehyde and a non-proteinogenic alpha-amino acid. It derives from a butenedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(O[C@@H]6O[C@@H]([C@H](O)[C@@]([C@H]6O[C@H]7O[C@@H]([C@H](O)[C@@H]([C@H]7N)OC)C)(O)C)C)C=CC5)=C(C)C=C2</smiles> is Elsamicin A. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is A tetrahydropterin  that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has the role of metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as biopterins, tetrahydropterin.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCC([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has the role of plant metabolite.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-suberoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-suberoylcarnitine.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC(C(=O)[O-])OP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-ADP-2-phosphoglyceric acid.
The molecule <smiles>CC(C)(S)CCO</smiles> is an alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine. It has the role of mammalian metabolite. It has the role of plant metabolite.  It is also related to or classified as primary alcohol . It is also related to or classified as alkanethiol . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl</smiles> is a member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a sulfonamide, a dichlorobenzene, an organofluorine compound and a member of triazoles.
The molecule <smiles>CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine that is the O-heptanoyl derivative of carnitine. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a heptanoic acid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C</smiles> is a steroid sulfate. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor and a human metabolite. It derives from a pregnenolone. It is a conjugate acid of a pregnenolone sulfate(1-).
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid glycine conjugate derived from ursoodeoxycholic acid. It has a role as a neuroprotective agent and a human blood serum metabolite. It is a bile acid glycine conjugate and a N-acylglycine. It derives from an ursodeoxycholic acid. It is a conjugate acid of a glycoursodeoxycholate.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C(=O)O)O)C)C</smiles> is a steroid acid, the 4-carboxy-4-methyl derivative of zymosterol. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid. It derives from a zymosterol.
The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)O)O</smiles> is an amino tetrasaccharide comprised of a linear sequence of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked (1->3), (1->6) and (1->4). It is also related to or classified as oligosaccharide . It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. It derives from a sphingosine and a decanoic acid. It is a conjugate acid of a N-decanoylsphingosine 1-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC</smiles> is a straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has a role as a plant metabolite.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is doxorubicin. It has the role of Escherichia coli metabolite. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .      It is also related to or classified as anthracycline . It is also related to or classified as p-quinones, deoxy hexoside, aminoglycoside, anthracycline antibiotic, tetracenequinones.
The molecule <smiles>CC(N)C(=O)CCCCCC(O)=O</smiles> is the 8-amino-7-oxo derivative of nonanoic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is nonanoic acid. It is a conjugate acid of 8-amino-7-oxononanoate. It is also related to or classified as amino acid, 7-oxo monocarboxylic acid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O</smiles> is adonitoxin. Its functional parent is adonitoxigenin. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C</smiles> is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as an antiplasmodial drug. It derives from a hydride of a (R)-isoflavan.
The molecule <smiles>CNC1=NC2=C(C(=O)N=CC=C2N1)CC3=CC(=C(C(=C3)Br)OC)Br</smiles> is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an organic heterobicyclic compound and an alkaloid.
The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9R,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NC1=CC=CC=C1</smiles> is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group. It has a role as an analgesic. It is a member of acetamides and an anilide. It derives from an acetic acid.
The molecule <smiles>C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-).
The molecule <smiles>COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(OC)C=C2O1</smiles> is A 5-hydroxy-4',7-dimethoxyflavanone that has (S)-configuration. Its functional parent is (S)-naringenin. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as 5-hydroxy-4',7-dimethoxyflavanone .
The molecule <smiles>CC[C@H](C)C(=O)C(O)=O</smiles> is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of (S)-3-methyl-2-oxovalerate. It is also related to or classified as 3-methyl-2-oxovaleric acid .
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O)OC</smiles> is a tetramethoxyflavone that is the 5,7,3',4'-tetramethy-derivative of quercetin. It has a role as a plant metabolite. It is a tetramethoxyflavone and a member of flavonols. It derives from a quercetin.
The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mg+2]</smiles> is a hydrate that is the heptahydrate form of magnesium sulfate. It has a role as a laxative and a cathartic. It is a magnesium salt and a hydrate. It contains a magnesium sulfate.
The molecule <smiles>C(CC(=O)O)C(=O)C=O</smiles> is a dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions. It derives from a valeric acid. It is a conjugate acid of a 4,5-dioxopentanoate.
The molecule <smiles>Oc1ccc(CCC([O-])=O)cc1O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid. It has the role of human xenobiotic metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid. Its functional parent is UDP-alpha-D-glucuronic acid. It is a conjugate acid of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate. It is also related to or classified as UDP-sugar .
The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen. It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.
The molecule <smiles>CC1=NN(C(=O)C1)C2=CC=CC=C2</smiles> is a pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant.
The molecule <smiles>CCC(SC[C@@H](C([O-])=O)[NH3+])CCO</smiles> is an S-conjugate L-cysteine zwitterion substituted by a 3-sulfanylpentan-1-ol group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion .
The molecule <smiles>CC(C)=CCCC(=C)C1CCC(CCC=C(C)C)=CC1</smiles> is A cycloalkene that is cyclohexene substituted by 2-methylpent-2-en-5-yl and 6-methylhepta-1,5-dien-2-yl groups at positions 1 and 4, respectively. It is a diterpene isolated from several plant species. It has the role of volatile oil component. It is also related to or classified as cycloalkene . It is also related to or classified as diterpene .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CNCC2=O</smiles> is A coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is also related to or classified as coformycins.
The molecule <smiles>C(C(S)CCO)C</smiles> is an alkanethiol that is pentane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as alkanethiol .
The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]([C@@H]5O)O1)CO)O)O)O)O)CO)O)O)O)O</smiles> is a cyclic tetrasaccharide constructed from four alpha-glucopyranosyl residues joined by alternate alpha-(1->6)- and alpha-(1->3)-linkages. It is a macrocycle and a tetrasaccharide. It derives from a nigerose and an isomaltose.
The molecule <smiles>C[C@@H](CCCCC(=O)O)O</smiles> is a 6-hydroxyheptanoic acid that has S configuration at the chiral centre. It is an enantiomer of a (6R)-6-hydroxyheptanoic acid.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is A hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has the role of metabolite. It is a conjugate acid of descarbamoylnovobiocin(1-).  It is also related to or classified as hexoside . It is also related to or classified as benzamides, hydroxycoumarin, monosaccharide derivative.
The molecule <smiles>OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(CO)C4O)OC5C(O)C(OC(CO)C5O)OC6C(O)C(OC(CO)C6O)OC7C(O)C(O)OC(CO)C7O)C(O)C(O)C1O</smiles> is A beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-D-Glcp with an alpha-configuration at the anomeric position. It is also related to or classified as beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-D-Glcp .
The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F</smiles> is an N-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multifunctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder. It has a role as a serotonergic agonist, a serotonergic antagonist and an antidepressant. It is a member of benzimidazoles, a N-arylpiperazine, a N-alkylpiperazine and an organofluorine compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCC2=CC=CC=C2)O)O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.