anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1 COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1 is A trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. Its functional parent is tricetin . It is a conjugate acid of 3',4',5'-O-trimethyltricetin(1-) . It is also related to or classified as 3',5'-dimethoxyflavone  . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4 is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC is (6S,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=C(NC=[NH+]1)C[C@H](C(=O)O)[NH3+] is the D-enantiomer of histidinium(2+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-histidinium(1+). It is an enantiomer of a L-histidinium(2+).
The molecule CC1=C(O)C(=O)C(CO)=C(C)C1=O CC1=C(O)C(=O)C(CO)=C(C)C1=O is A member of the class monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2, 3, 5 and 6 are replaced by hydroxy, methyl, methyl and hydroxymethyl groups, respectively. It is a secondary metabolite synthesized by several fungi of the Ascomycota phylum. It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as beta-hydroxy ketone .
The molecule CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)O is a cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has a role as an antibacterial agent and a prodrug. It is a cephalosporin and a formate ester. It derives from a cefamandole. It is a conjugate acid of an O-formylcefamandole(1-).
The molecule O1C(OC2=CC(CCC3=CC(O)=CC=C3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O O1C(OC2=CC(CCC3=CC(O)=CC=C3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O is 3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule 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)CC3CCCCC3 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)CC3CCCCC3 is 1-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCNC=O)C[C@@H](C(=O)O)N is a non-proteinogenic L-alpha-amino acid that is the N(6)-formyl derivative of L-lysine. It is a non-proteinogenic L-alpha-amino acid, a member of formamides and a N(6)-acyl-L-lysine.
The molecule OC(CC1=CC(OC)=C(O)C=C1)CCC(O)=O OC(CC1=CC(OC)=C(O)C=C1)CCC(O)=O is 4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule [I-].CC[N+](C)(C)C [I-].CC[N+](C)(C)C is A quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. It is also related to or classified as iodide salt , quaternary ammonium salt .
The molecule CNNC is a member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a methyl group. A powerful DNA alkylating agent and carcinogen, it is used to induce colon cancer in laboratory rats and mice. It has a role as a carcinogenic agent and an alkylating agent. It is a conjugate base of a 1,2-dimethylhydrazine(2+).
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C is LSM-40924. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C=Nc1ccc(Cc2ccccc2)cc1 O=C=Nc1ccc(Cc2ccccc2)cc1 is an isocyanate that is the 4-isocyanato derivative of diphenylmethane. It has the role of allergen . It is also related to or classified as isocyanates .
The molecule O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(O)C=C3 O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(O)C=C3 is 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxy-4H-chromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C is a fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a polyketide, a statin (naturally occurring), a member of hexahydronaphthalenes, a delta-lactone and a fatty acid ester. It derives from a (S)-2-methylbutyric acid and a mevastatin.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3 is N-[(3S,9R,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [Br-].CC(=O)OCC[N+](C)(C)C [Br-].CC(=O)OCC[N+](C)(C)C is the bromide salt of acetylcholine. It is also related to or classified as bromide salt , quaternary ammonium salt .
The molecule C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O is a flavanone glycoside that is (-)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-epitaxifolin and an alpha-D-arabinopyranose.
The molecule O=C(O)/C=C/C=C/C=C/CCNC(=O)[C@H]([C@@H](O)CNC(=O)C/C=C(/C=C/C(O)CCCCCCC)\C)C O=C(O)/C=C/C=C/C=C/CCNC(=O)[C@H]([C@@H](O)CNC(=O)C/C=C(/C=C/C(O)CCCCCCC)\C)C is Pseudotrienic acid B. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O is a D-allose in open-chain form. It is a D-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-L-allose.
The molecule COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1 COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1 is the conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 is (6R,7S,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OP([O-])([O-])=S OP([O-])([O-])=S is A phosphorus oxoanion obtained by selective deprotonation of two of the three phosphate OH groups of thiophosphoric acid. It is also related to or classified as phosphorus oxoanion , divalent inorganic anion .
The molecule CN(C)CCO is a tertiary amine that is ethanolamine having two N-methyl substituents. It has a role as a curing agent and a radical scavenger. It is a tertiary amine and a member of ethanolamines.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC is A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-hexacosanylphytosphingosine with the anomeric oxygen replaced by a methylene group. It is also related to or classified as C-glycosylphytoceramide .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-).
The molecule O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C=3C(O)=CC(O)=C(O)C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C=3C(O)=CC(O)=C(O)C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O is 3,4,5-trihydroxy-6-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-4-[2-oxo-2-(2,4,5-trihydroxyphenyl)ethyl]phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C is LSM-40930. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O is A galactosaminate that is the conjugate base of D-galactosaminic acid. It is also related to or classified as galactosaminate .
The molecule COc1ccc(C=CC)cc1OC COc1ccc(C=CC)cc1OC is isomethyleugenol. It is also related to or classified as phenylpropanoid , dimethoxybenzene , olefinic compound .
The molecule CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)O)C5=CC=C(C=C5)OC)C)O is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)OS(=O)(=O)O is a glucosamine sulfate, a glycosylglucose derivative, a N-sulfoglucosamine and an amino disaccharide. It is a conjugate acid of a 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-).
The molecule O[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C([C@H](O)C3)=CC(=O)C=C4)C)[H])[H])(CC1)[H])C)C O[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C([C@H](O)C3)=CC(=O)C=C4)C)[H])[H])(CC1)[H])C)C is 6b-Hydroxymethandienone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule C(CC[NH3+])CC(=O)[O-] is zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a 5-aminopentanoic acid.
The molecule OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O is A glycosyloxyflavone that is  gossypetin attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has the role of neuroprotective agent . It has the role of plant metabolite . Its functional parent is gossypetin .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as pentahydroxyflavone , monosaccharide derivative .
The molecule O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C=3C(O)=CC(O)=C(O)C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C is 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{2,6-dihydroxy-4-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]phenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule CC(=O)CCC1=CC=C(C=C1)O is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has a role as a flavouring agent, a fragrance, a metabolite, a hepatoprotective agent, a cosmetic and an androgen antagonist. It is a member of phenols and a methyl ketone.
The molecule C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O is a naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a naphthoic acid, a member of naphthols and a hydroxy monocarboxylic acid. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1-hydroxy-2-naphthoate.
The molecule C1CN=CN1 C1CN=CN1 is an imidazoline compound having the double bond at the 2-position. It is also related to or classified as imidazolines .
The molecule O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 is the bitartrate salt of pentolinium. It has the role of antihypertensive agent . It is also related to or classified as tartrate salt .
The molecule 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)CC3=CC=C(C=C3)C(F)(F)F 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)CC3=CC=C(C=C3)C(F)(F)F is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(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-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of feruloylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a feruloylacetyl-CoA.
The molecule N[C@@H](CS\C(Cl)=C\Cl)C(O)=O N[C@@H](CS\C(Cl)=C\Cl)C(O)=O is an S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has cis- (Z-) geometry. It is also related to or classified as S-(1,2-dichlorovinyl)-L-cysteine  .
The molecule COCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3 COCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3 is N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)O is a linear amino pentasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4). It has a role as an epitope.
The molecule C[C@]12CC[C@H]3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 5beta-bufanolide.
The molecule C1=C(C(=O)NC(=O)N1)F is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It derives from a uracil.
The molecule C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)[O-])O)C)OC)C)C)O)C)C)C)(C)O)C.[Na+] is an organic sodium salt that is the monosodium salt of mutalomycin. It has a role as an antimicrobial agent and an ionophore. It contains a mutalomycin(1-).
The molecule [H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1 [H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1 is A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of protein synthesis inhibitor . It is also related to or classified as epoxide  . It is also related to or classified as organic heterotetracyclic compound .
The molecule C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC is LSM-40941. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC=[N+]([O-])[O-] CC=[N+]([O-])[O-] is A nitrogen oxoanion arising from deprotonation of the hydroxy group of nitroethane. It is also related to or classified as nitrogen oxoanion .
The molecule C1=CC=C2C(=C1)NC(=N2)N is a member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has a role as a marine xenobiotic metabolite.
The molecule [H+].C[C@@H]([C@H](C1=CC=CC=C1)O)NC.[Cl-] is a hydrochloride that is the monohydrochloride salt of pseudoephedrine. It has a role as a plant metabolite. It contains a pseudoephedrine(1+).
The molecule CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC is LSM-40903. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1C(O)=C(C(=O)[C@H]([C@@]1(OC)C)OC2=C(C(O)=CC(=C2)C)C)C O=C1C(O)=C(C(=O)[C@H]([C@@]1(OC)C)OC2=C(C(O)=CC(=C2)C)C)C is Aculeatusquinone B. It is also related to or classified as xylene  . It is also related to or classified as phenols  .
The molecule OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O is A glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Its functional parent is 7-hydroxyisoflavone . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside  .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OP(=O)(O)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)O)O)O is a member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of glucose. It has a role as a plant metabolite. It derives from a sucrose and a D-glucopyranose.
The molecule C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It derives from an alpha-L-galactose.
The molecule [H][C@]1(OC(=O)C(=C1)[C@@H]1O[C@H]1C)[C@H](C)O [H][C@]1(OC(=O)C(=C1)[C@@H]1O[C@H]1C)[C@H](C)O is A member of the class of butenolides that is furan-2(5H)-one substituted by (2S,3S)-3-methyloxiran-2-yl and (1S)-1-hydroxyethyl group at positions 3 and 5R, respectively. It is a secondary metabolite isolated from Aspergillus ochraceus that exhibits antifungal and antibacterial properties. It has the role of insect growth regulator . It has the role of mycotoxin . It has the role of antibacterial agent . It has the role of Aspergillus metabolite . It is also related to or classified as polyketide  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as butenolide  . It is also related to or classified as antibiotic antifungal agent .
The molecule CCC[N+](CCC)(CCC)CCC CCC[N+](CCC)(CCC)CCC is A quarternary ammonium cation with four propyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion  .
The molecule CC1=CC(C)=CC(OC2=NC=CC(C3=C(C4=CC=C(F)C=C4)N=CN3C5CCNCC5)=N2)=C1 CC1=CC(C)=CC(OC2=NC=CC(C3=C(C4=CC=C(F)C=C4)N=CN3C5CCNCC5)=N2)=C1 is A piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(3,5-dimethylphenoxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of  p38alpha mitogen-activated protein kinase and BRD4. It has the role of bromodomain-containing protein 4 inhibitor . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aryloxypyrimidine , piperidinylimidazole .
The molecule C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N is a tetrapeptide composed of L-alanine, L-leucine, and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-leucine.
The molecule COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4 COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4 is (6R,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CS(=N)(=O)CC[C@H](N)C(O)=O CS(=N)(=O)CC[C@H](N)C(O)=O is A methionine sulfoximine in which the amino group has S-stereochemistry. It has the role of geroprotector . It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor . It is also related to or classified as methionine sulfoximine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-methionine derivative .