The molecule <smiles>O1C(OC2=CC(CCC3=CC(O)=CC=C3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=CC(CCC3=CC(O)=CC=C3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> 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 <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> 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 <smiles>C(CCNC=O)C[C@@H](C(=O)O)N</smiles> 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 <smiles>OC(CC1=CC(OC)=C(O)C=C1)CCC(O)=O</smiles> <smiles>OC(CC1=CC(OC)=C(O)C=C1)CCC(O)=O</smiles> 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 <smiles>[I-].CC[N+](C)(C)C</smiles> <smiles>[I-].CC[N+](C)(C)C</smiles> 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 <smiles>CNNC</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is LSM-40924. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C=Nc1ccc(Cc2ccccc2)cc1</smiles> <smiles>O=C=Nc1ccc(Cc2ccccc2)cc1</smiles> 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 <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>[Br-].CC(=O)OCC[N+](C)(C)C</smiles> <smiles>[Br-].CC(=O)OCC[N+](C)(C)C</smiles> is the bromide salt of acetylcholine. It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O</smiles> 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 <smiles>COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> <smiles>COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>OP([O-])([O-])=S</smiles> <smiles>OP([O-])([O-])=S</smiles> 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 <smiles>CN(C)CCO</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is LSM-40930. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O</smiles> is A galactosaminate that is the conjugate base of D-galactosaminic acid. It is also related to or classified as galactosaminate .


The molecule <smiles>COc1ccc(C=CC)cc1OC</smiles> <smiles>COc1ccc(C=CC)cc1OC</smiles> is isomethyleugenol. It is also related to or classified as phenylpropanoid , dimethoxybenzene , olefinic compound .


The molecule <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is 6b-Hydroxymethandienone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(CC[NH3+])CC(=O)[O-]</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>CC(=O)CCC1=CC=C(C=C1)O</smiles> 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 <smiles>C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O</smiles> 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 <smiles>C1CN=CN1</smiles> <smiles>C1CN=CN1</smiles> is an imidazoline compound having the double bond at the 2-position. It is also related to or classified as imidazolines .


The molecule <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(F)(F)F</smiles> 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 <smiles>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</smiles> 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 <smiles>N[C@@H](CS\C(Cl)=C\Cl)C(O)=O</smiles> <smiles>N[C@@H](CS\C(Cl)=C\Cl)C(O)=O</smiles> 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 <smiles>COCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> <smiles>COCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>C1=C(C(=O)NC(=O)N1)F</smiles> 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 <smiles>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+]</smiles> 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 <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is LSM-40941. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC=[N+]([O-])[O-]</smiles> <smiles>CC=[N+]([O-])[O-]</smiles> 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 <smiles>C1=CC=C2C(=C1)NC(=N2)N</smiles> 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 <smiles>[H+].C[C@@H]([C@H](C1=CC=CC=C1)O)NC.[Cl-]</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> is LSM-40903. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C(O)=C(C(=O)[C@H]([C@@]1(OC)C)OC2=C(C(O)=CC(=C2)C)C)C</smiles> <smiles>O=C1C(O)=C(C(=O)[C@H]([C@@]1(OC)C)OC2=C(C(O)=CC(=C2)C)C)C</smiles> is Aculeatusquinone B. It is also related to or classified as xylene  . It is also related to or classified as phenols  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> 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 <smiles>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</smiles> 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 <smiles>C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O</smiles> 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 <smiles>[H][C@]1(OC(=O)C(=C1)[C@@H]1O[C@H]1C)[C@H](C)O</smiles> <smiles>[H][C@]1(OC(=O)C(=C1)[C@@H]1O[C@H]1C)[C@H](C)O</smiles> 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 <smiles>CCC[N+](CCC)(CCC)CCC</smiles> <smiles>CCC[N+](CCC)(CCC)CCC</smiles> 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 <smiles>CC1=CC(C)=CC(OC2=NC=CC(C3=C(C4=CC=C(F)C=C4)N=CN3C5CCNCC5)=N2)=C1</smiles> <smiles>CC1=CC(C)=CC(OC2=NC=CC(C3=C(C4=CC=C(F)C=C4)N=CN3C5CCNCC5)=N2)=C1</smiles> 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 <smiles>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</smiles> 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 <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> 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 <smiles>CS(=N)(=O)CC[C@H](N)C(O)=O</smiles> <smiles>CS(=N)(=O)CC[C@H](N)C(O)=O</smiles> 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 .


The molecule <smiles>[H][C@@]1(C)O[C@@]1([H])C1=C[C@H](O)[C@@H](C)OC1=O</smiles> <smiles>[H][C@@]1(C)O[C@@]1([H])C1=C[C@H](O)[C@@H](C)OC1=O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one in which the hydrogens at positions 3, 5S and 6R are replaced by (2S,3S)-3-methyloxiran-2-yl, hydroxy and methyl groups, respectively. It is a fungal metabolite isolated from Aspergillus melleus and exhibits nematicidal, antibacterial and antifungal properties. It has the role of mycotoxin . It has the role of nematicide . 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 2-pyranones , antibiotic antifungal agent .


The molecule <smiles>C1(=NC=CC(C2=C(C3=CC=C(F)C=C3)N=CN2C4CCNCC4)=N1)OC=5C=CC(=CC5)C=6C=CC=CC6</smiles> <smiles>C1(=NC=CC(C2=C(C3=CC=C(F)C=C3)N=CN2C4CCNCC4)=N1)OC=5C=CC(=CC5)C=6C=CC=CC6</smiles> is A piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. 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 biphenyls , aryloxypyrimidine , piperidinylimidazole .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)[NH+](C)C)O</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin N, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin N and an aclacinomycin N zwitterion.


The molecule <smiles>C(CCCCCCCCCCO)CCCCC([O-])=O</smiles> <smiles>C(CCCCCCCCCCO)CCCCC([O-])=O</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 16-hydroxyhexadecanoic acid (also known as 16-hydroxypalmitic acid or juniperic acid). It has the role of plant metabolite . Its functional parent is hexadecanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl</smiles> is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.


The molecule <smiles>CCOC1=NN2N=CC(C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)=C2C=C1</smiles> <smiles>CCOC1=NN2N=CC(C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)=C2C=C1</smiles> is A pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is also related to or classified as aromatic ether , aminopyrimidine , morpholines , pyrazolopyridazine , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, an antidepressant, a cardioprotective agent, a NMDA receptor antagonist and a neuroprotective agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.


The molecule <smiles>[Br-].C[N+](C)(C)C</smiles> <smiles>[Br-].C[N+](C)(C)C</smiles> is the bromide salt of tetramethylammonium. It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)(O)O)/C)/C)/C)C</smiles> is a carotenoid ether that is spheroidene carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spheroidene.


The molecule <smiles>CCOC=1C=CC=2N(N1)N=CC2C3=CC=NC(NC4=CC=CC=C4)=N3</smiles> <smiles>CCOC=1C=CC=2N(N1)N=CC2C3=CC=NC(NC4=CC=CC=C4)=N3</smiles> is A pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is also related to or classified as aromatic ether , aminopyrimidine , pyrazolopyridazine , substituted aniline .


The molecule <smiles>CC(=O)C1=CC(=C(C=C1)OC(=O)C)OC</smiles> is an acetate ester that is phenylacetate substituted by an acetyl group at position 4 and a methoxy group at position 2 respectively. It is a member of acetophenones, a monomethoxybenzene and a member of phenyl acetates.


The molecule <smiles>C[C@@H]1CCN2C=C(COC[C@H](NC1=O)CC3=CC=CC=C3)N=N2</smiles> <smiles>C[C@@H]1CCN2C=C(COC[C@H](NC1=O)CC3=CC=CC=C3)N=N2</smiles> is (4R,7R)-4-methyl-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CON=O</smiles> <smiles>CC(C)CON=O</smiles> is isobutyl nitrite. Its functional parent is isobutanol . It is also related to or classified as nitrite esters .


The molecule <smiles>CN1CCN(CC1)C2=CC=C(NC3=NC=C4CC(C)(C)C5=C(N(C)N=C5C(NC)=O)C4=N3)C(C)=C2</smiles> <smiles>CN1CCN(CC1)C2=CC=C(NC3=NC=C4CC(C)(C)C5=C(N(C)N=C5C(NC)=O)C4=N3)C(C)=C2</smiles> is an organic heterotricyclic compound that is N,1,4,4-tetramethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide substituted by a [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]nitrilo group at position 8. It is also related to or classified as secondary carboxamide  . It is also related to or classified as aminotoluene , organic heterotricyclic compound , N-methylpiperazine , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a high-mannose oligosaccharide that is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the terminal (1->3)- and (1->6)-attached mannosyl groups have been gylcosylated at positions 2 and 3 respectively by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.


The molecule <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> is A ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It has the role of gonadotropin releasing hormone agonist . It is also related to or classified as oligopeptide  . It is also related to or classified as peptide hormone .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(CC=2C1=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C4C2OC(=O)C=C4CC=C)C(O)(C)C</smiles> <smiles>O1C(CC=2C1=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C4C2OC(=O)C=C4CC=C)C(O)(C)C</smiles> is 3,4,5-trihydroxy-6-{[8-(2-hydroxypropan-2-yl)-2-oxo-4-(prop-2-en-1-yl)-2H,8H,9H-furo[2,3-h]chromen-5-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CN(C1=C2C(NC=C2)=NC=N1)[C@@H]3[C@@H](CCN(C3)C(N4CCCC4)=O)C</smiles> <smiles>CN(C1=C2C(NC=C2)=NC=N1)[C@@H]3[C@@H](CCN(C3)C(N4CCCC4)=O)C</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as pyrrolopyrimidine , N-acylpyrrolidine , N-acylpiperidine , tertiary amino compound .


The molecule <smiles>C1=CC(=O)NC=C1C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. It is a monohydroxypyridine, a 4-oxo monocarboxylic acid and an aromatic ketone. It derives from a succinic acid. It is a conjugate acid of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate.


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C</smiles> is an  oxysterol that is cholesterol substituted  by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 20-hydroxy steroid , 22-hydroxy steroid , cholestanoid , oxysterol .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C3=CC(O)=C(\C=C\C(O)(C)C)C(O)=C3)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C3=CC(O)=C(\C=C\C(O)(C)C)C(O)=C3)C(O)=O</smiles> is 6-{4-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]phenyl}ethenyl]phenoxy}-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 <smiles>CC(C1=C2N(N=C1)C(NCC3=CC=CC=C3N4N=CC=C4)=NC(OC5CCCNC5)=N2)C</smiles> <smiles>CC(C1=C2N(N=C1)C(NCC3=CC=CC=C3N4N=CC=C4)=NC(OC5CCCNC5)=N2)C</smiles> is A pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as pyrazolotriazine  . It is also related to or classified as piperidines , pyrazoles , aromatic ether , secondary amino compound .


The molecule <smiles>COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)O</smiles> is a dimethoxyflavanone that is flavanone substituted by methoxy groups at positions 5 and 7 and hydroxy groups at positions 6 and 4'. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has the role of antibacterial agent . It is also related to or classified as aminoglycoside , 2,6-dideoxy-alpha-D-glucoside .


The molecule <smiles>C(O)([C@@H](NC(C)=O)CSC(C(O)=O)CC(=O)O)=O</smiles> <smiles>C(O)([C@@H](NC(C)=O)CSC(C(O)=O)CC(=O)O)=O</smiles> is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a conjugate acid of N-acetyl-S-(2-succino)-L-cysteine(3-) . It is also related to or classified as N-acetyl-L-amino acid , tricarboxylic acid , L-cysteine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-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>O=C1C(OC2=C(C(O)=CC(=C2)C)C)=C(C(=O)C(=C1C)O)C</smiles> <smiles>O=C1C(OC2=C(C(O)=CC(=C2)C)C)=C(C(=O)C(=C1C)O)C</smiles> is Aculeatusquinone A. It is also related to or classified as xylene  . It is also related to or classified as phenols  .


The molecule <smiles>C([O-])([C@@H](NC(C)=O)CSC(C([O-])=O)CC(=O)[O-])=O</smiles> <smiles>C([O-])([C@@H](NC(C)=O)CSC(C([O-])=O)CC(=O)[O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C[C@@H]1OC(=O)/C=C/[C@H]([C@@H](OC(=O)[C@H](CC(=O)CC1)C2(C(=O)O[C@H](CC2=O)C)[C@@H]3C(=O)O[C@H]([C@@H](/C=C/C(=O)O[C@H](CCC(=O)C3)C)O)C)C)O</smiles> is a macrodiolide consisting of two (3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl attached to position 1 of (6S)-6-methyldihydro-2H-pyran-2,4(3H)-dione. Isolated from a culture of Acaulium sp. H-JQSF associated with the isopod Armadillidium vulgare. It has a role as an osteogenesis regulator and a bone density conservation agent. It is a macrodiolide, a triketone, a secondary alcohol and a cyclic ketone.


The molecule <smiles>COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1</smiles> <smiles>COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1</smiles> is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has the role of EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor . It has the role of hypoglycemic agent . It has the role of anti-arrhythmia drug . It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor . It is also related to or classified as N-sulfonylurea  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9R,10R)-9-[[benzenesulfonyl(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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)COC5OC(C(O)C(O)C5O)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)COC5OC(C(O)C(O)C5O)C(O)=O</smiles> is 6-[(6-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O</smiles> is the D-stereoisomer of galactosaminic acid. It is a conjugate acid of D-galactosaminate . It is also related to or classified as galactosaminic acid .


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C</smiles> <smiles>[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C</smiles> is granaticin. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as benzoisochromanequinone  . It is also related to or classified as p-quinones .


The molecule <smiles>C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4C[NH+]5CCC4CC5</smiles> is an organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a palonosetron.


The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)\[N+]4=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)\[N+]4=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O</smiles> is Gomphrenin-V. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O</smiles> is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. Its functional parent is trans-ferulic acid . It is a conjugate acid of 16-feruloyloxypalmitate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C</smiles> is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine.


The molecule <smiles>C[C@]12CC3=C([C@H]([C@H]1O)C(=O)O2)C(=O)C4=C(C=CC=C4O3)O</smiles> is a member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a member of phenols, a member of xanthones, a secondary alcohol, a gamma-lactone and an organic heterotetracyclic compound.


The molecule <smiles>N[C@@H](CS\C(Cl)=C/Cl)C(O)=O</smiles> <smiles>N[C@@H](CS\C(Cl)=C/Cl)C(O)=O</smiles> is an S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has trans- (E-) geometry. It is also related to or classified as S-(1,2-dichlorovinyl)-L-cysteine  .


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a (5alpha)-3-oxocholestan-26-oic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It is a conjugate acid of a (25S)-dafachronate.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-40905. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C</smiles> is a xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a member of quinazolines and an aminopiperidine. It derives from a 7H-xanthine.


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)NC4=CC=CC5=CC=CC=C54</smiles> <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)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]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>OC12C(C3(C(CC1)CC4=C3NC=5C4=CC6=C(C5)C=7C(C6O)C(OC(C7)(C)C)(C)C)C)(CCC8OC(C(OC(=O)C)C=C28)C(O)(C)C)C</smiles> <smiles>OC12C(C3(C(CC1)CC4=C3NC=5C4=CC6=C(C5)C=7C(C6O)C(OC(C7)(C)C)(C)C)C)(CCC8OC(C(OC(=O)C)C=C28)C(O)(C)C)C</smiles> is Janthitrem F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes.


The molecule <smiles>CC(C)CO</smiles> <smiles>CC(C)CO</smiles> is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as alkyl alcohol .


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O</smiles> is A monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCOC(=O)CC(C)O</smiles> is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It derives from a 3-hydroxybutyric acid.


The molecule <smiles>[C@@](C(O[C@@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]</smiles> <smiles>[C@@](C(O[C@@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]</smiles> is A glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is also related to or classified as glycopyrronium bromide  .


The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-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>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-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 <smiles>C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylrhamnose having a galactosyl residue attached to rhamnose via a beta-(1->4)-linkage. It is also related to or classified as glycosylrhamnose .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C)/C)/C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions. It has a role as a food colouring. It is an apo carotenoid and an enone.


The molecule <smiles>OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C</smiles> is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds It is a thienotriazolodiazepine, a member of monochlorobenzenes and a methyl ester. It is an enantiomer of a MS-566.


The molecule <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C12=C(C=CC(=C1C(C=3[C@](CC4C(O)(C3O)C(C([C@H]4N(C)C)=O)(O)C(=O)N)([C@]2(C)O)[H])=O)[O-])Cl</smiles> <smiles>C12=C(C=CC(=C1C(C=3[C@](CC4C(O)(C3O)C(C([C@H]4N(C)C)=O)(O)C(=O)N)([C@]2(C)O)[H])=O)[O-])Cl</smiles> is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference. It is also related to or classified as organic anion .


The molecule <smiles>C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O</smiles> is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.


The molecule <smiles>C\C=C\C=C1/C=CC2=C1C(=O)CCN2</smiles> <smiles>C\C=C\C=C1/C=CC2=C1C(=O)CCN2</smiles> is A member of the class of cyclopentapyridines that is 2,3,4,5-tetrahydro-1H-cyclopenta[b]pyridine substituted by an oxo group at position 4 and by a (2E)-but-2-en-1-ylidene group at position 5. It is a polyketide natural product found in Streptomyces sp. It has the role of bacterial metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as piperidine alkaloid , cyclopentapyridine , cyclic ketone , olefinic compound .


The molecule <smiles>OS(=O)(=O)Oc1c[nH]c2ccccc12</smiles> <smiles>OS(=O)(=O)Oc1c[nH]c2ccccc12</smiles> is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has the role of human metabolite . Its functional parent is indoxyl . It is a conjugate acid of indoxyl sulfate(1-) . It is also related to or classified as indoles , aryl sulfate .


The molecule <smiles>C1=CC(=O)NC=C1</smiles> is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite.


The molecule <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC</smiles> <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC</smiles> is LSM-40973. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. Its functional parent is delphinidin . It is a conjugate acid of delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C=1C=CC=C2NC=C(C12)OS(=O)(=O)[O-]</smiles> <smiles>C=1C=CC=C2NC=C(C12)OS(=O)(=O)[O-]</smiles> is an  aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>C/C=C/CCCCCCCCCCCCC(=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</smiles> is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14E)-hexadecenoic acid. It is a conjugate acid of a (14E)-hexadecenoyl-CoA(4-).


The molecule <smiles>[C@](C(O[C@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]</smiles> <smiles>[C@](C(O[C@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]</smiles> is A glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is also related to or classified as glycopyrronium bromide  .


The molecule <smiles>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)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>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)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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 <smiles>O=C1C=C2[C@](C3=C([C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=C3)CC5)[C@@H]([C@H]2O)O)(C)CC1</smiles> <smiles>O=C1C=C2[C@](C3=C([C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=C3)CC5)[C@@H]([C@H]2O)O)(C)CC1</smiles> is Blazeispirol V1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)N=C=S</smiles> is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate.


The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40976. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=C[C@@H]1C=C(C(=O)O1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tirucallane triterpenoid.


The molecule <smiles>CC(=CCC1=CC2=C(C=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C</smiles> <smiles>CC(=CCC1=CC2=C(C=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C</smiles> is an ester of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acide produced by Streptomyces sp.. It has the role of bacterial metabolite . Its functional parent is 1H-indole . Its functional parent is 4-deoxy-Delta(4)-beta-D-GlcpA .   It is also related to or classified as carboxylic ester  . It is also related to or classified as hexuronic acid , indoles , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>OCC(O)COP(O)(=O)OCC(O)CO</smiles> <smiles>OCC(O)COP(O)(=O)OCC(O)CO</smiles> is A glycerophosphoglycerol where both glycerol moieties are attached at primary positions. It is a conjugate acid of glycerophosphoglycerol(1-) . It is also related to or classified as glycerophosphoglycerols .


The molecule <smiles>O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O</smiles> <smiles>O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O</smiles> is isochorismic acid. It is a conjugate acid of isochorismate(2-) . It is also related to or classified as 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid .


The molecule <smiles>CS(=O)(=O)O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a one-carbon compound. It is a conjugate acid of a methanesulfonate.


The molecule <smiles>CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]</smiles> is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has a role as a histological dye, a fluorochrome, a drug metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a cardioprotective agent and an antidepressant. It contains a 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium.


The molecule <smiles>C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N</smiles> is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)C)OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)C)OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Camellianin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6S,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-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 <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. Its functional parent is delphinidin . It is a conjugate acid of ternatin C5(2-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>OC1CNC(C1)C(O)=O</smiles> <smiles>OC1CNC(C1)C(O)=O</smiles> is A monohydroxyproline where the hydroxy group is located at the 4-position. It is found in  fibrillar collagen. It has the role of human metabolite . It is a conjugate acid of 4-hydroxyprolinate . It is also related to or classified as monohydroxyproline .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position. It has a role as a human metabolite and a mouse metabolite. It is a N-glycosyl compound, a ribose triphosphate, a pyrimidone and an aminopyrimidine.


The molecule <smiles>[C@@H]1(CC(O)CN1)C(O)=O</smiles> <smiles>[C@@H]1(CC(O)CN1)C(O)=O</smiles> is the D-stereoisomer of 4-hydroxyproline. It is also related to or classified as 4-hydroxyproline  . It is also related to or classified as D-proline derivative .


The molecule <smiles>CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6</smiles> is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate acid of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O</smiles> <smiles>[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group.   It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OC(=O)CCCCCCCC\C=C\C(O)=O</smiles> <smiles>OC(=O)CCCCCCCC\C=C\C(O)=O</smiles> is A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has the role of plant hormone . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>NC(CCCC(N)C(O)=O)C(O)=O</smiles> <smiles>NC(CCCC(N)C(O)=O)C(O)=O</smiles> is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has the role of Escherichia coli metabolite . Its functional parent is pimelic acid . It is a conjugate acid of 2,6-diaminopimelate(2-) . It is also related to or classified as dicarboxylic fatty acid , amino dicarboxylic acid .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)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 a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.


The molecule <smiles>[C@H](C(=O)O)(CCC[C@H](C(=O)O)N)N</smiles> <smiles>[C@H](C(=O)O)(CCC[C@H](C(=O)O)N)N</smiles> is A 2,6-diaminopimelic acid in which both chiral centres have R configuration. It is also related to or classified as 2,6-diaminopimelic acid  .


The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of a (14S,15R)-EET(1-). It is an enantiomer of a (14R,15S)-EET.


The molecule <smiles>O[C@H]1CCC2=CC=CC=C12</smiles> <smiles>O[C@H]1CCC2=CC=CC=C12</smiles> is an indan-1-ol in which the carbon bearing the hydroxy group has S configuration. It is also related to or classified as indan-1-ol  .


The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@@H]([C@@H](C=C1)O)O)C)C)CC(C)C</smiles> <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@@H]([C@@H](C=C1)O)O)C)C)CC(C)C</smiles> is Aspochalasin I. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-1(2-).


The molecule <smiles>NCC[C@H](N)C(O)=O</smiles> <smiles>NCC[C@H](N)C(O)=O</smiles> is A 2,4-diaminobutyric acid that has S-configuration. It has the role of plant metabolite . Its functional parent is butyric acid . It is a conjugate acid of L-2,4-diaminobutyrate . It is also related to or classified as 2,4-diaminobutyric acid  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are oleoyl and 6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe. It is a 3-sn-phosphatidyl-L-serine and a benzoxadiazole. It derives from an oleic acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCCCC4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCCCC4)CO</smiles> is LSM-40925. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1C(C1C2=CC(O)=C(C(O)=C2)CC=C(C)C)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3</smiles> <smiles>O1C(C1C2=CC(O)=C(C(O)=C2)CC=C(C)C)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3</smiles> is 6-(4-{3-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]oxiran-2-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 <smiles>C1=CC(=CC=C1O)O</smiles> is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones.


The molecule <smiles>NCCC(N)C(O)=O</smiles> <smiles>NCCC(N)C(O)=O</smiles> is A diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. Its functional parent is butyric acid . It is also related to or classified as gamma-amino acid , diamino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)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)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> is (2S,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@H](N)(C(=O)O)CCN</smiles> <smiles>[C@H](N)(C(=O)O)CCN</smiles> is A 2,4-diaminobutyric acid that has R-configuration. It has the role of bacterial metabolite . Its functional parent is butyric acid . It is also related to or classified as 2,4-diaminobutyric acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by a (1->2) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-alpha-D-glucosamine.


The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O</smiles> is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.


The molecule <smiles>CC1CCC2=CC=CC=C2C1=O</smiles> <smiles>CC1CCC2=CC=CC=C2C1=O</smiles> is A member of the class of tetralins that is tetralin in which the hydrogens at positions 1 and 2 are replaced by oxo and methyl groups, respectively. It is also related to or classified as tetralins , aromatic ketone .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CC(C)C)C</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CC(C)C)C</smiles> is [Asp3, ADMAdda5, Dhb7] microcystin LR. It is also related to or classified as peptide  .


The molecule <smiles>CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8S,9S,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-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>[C@@H](C(=O)O)(CCC([C@H](C(=O)O)N)O)N</smiles> <smiles>[C@@H](C(=O)O)(CCC([C@H](C(=O)O)N)O)N</smiles> is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. Its functional parent is meso-2,6-diaminopimelic acid . It is also related to or classified as amino dicarboxylic acid , 3-hydroxy carboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl</smiles> is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound.


The molecule <smiles>COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> <smiles>COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6R,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OS(=O)(=O)Oc1cccc2c1ccc1ccccc21</smiles> <smiles>OS(=O)(=O)Oc1cccc2c1ccc1ccccc21</smiles> is 1-phenanthryl hydrogen sulfate. It is a conjugate acid of 1-phenanthryl sulfate . It is also related to or classified as phenanthryl hydrogen sulfate .


The molecule <smiles>CC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C</smiles> is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762.


The molecule <smiles>[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C</smiles> is A phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their  respective 2-methylbutanoate and acetate esters. It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as phorbol ester .


The molecule <smiles>CC(=C[C@@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and a member of oxolanes.


The molecule <smiles>CC[NH+](CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.


The molecule <smiles>C(=O)([C@@H]([NH3+])CCS(C)(=O)=O)[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])CCS(C)(=O)=O)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C=C2[C@@H](C[C@H](OC(=O)C)[C@@](C2)(C=C)C)[C@]3([C@H]1[C@@]4(C(=O)OC([C@H]3OC(=O)C)[C@H]4OC(=O)C)C)C</smiles> <smiles>O=C1C=C2[C@@H](C[C@H](OC(=O)C)[C@@](C2)(C=C)C)[C@]3([C@H]1[C@@]4(C(=O)OC([C@H]3OC(=O)C)[C@H]4OC(=O)C)C)C</smiles> is Chenopodolin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F</smiles> is an organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidone, an organofluorine compound, a monothioacetal and a nucleoside analogue.


The molecule <smiles>OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC3=C(OC2=O)C=C(C(=C3)/C=C/OC)C)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC3=C(OC2=O)C=C(C(=C3)/C=C/OC)C)C(O)=O</smiles> is 3,4,5-trihydroxy-6-({6-[(E)-2-methoxyethenyl]-7-methyl-2-oxo-2H-chromen-3-yl}oxy)oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1</smiles> <smiles>CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1</smiles> is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has the role of xenobiotic . It has the role of environmental contaminant . It has the role of sterol biosynthesis inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as dioxolane , tertiary amino compound , spiroketal .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by protonation of the amino group of sphinganine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of sphinganine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>C(CC(=O)C(=O)[O-])C=O</smiles> is the conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 2,5-dioxopentanoic acid.


The molecule <smiles>O1C(OC2C(O)C(NC)C(OC)C(C2N)O)C(N)CCC1CN</smiles> <smiles>O1C(OC2C(O)C(NC)C(OC)C(C2N)O)C(N)CCC1CN</smiles> is Fortimicin KE. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C(CCN)CCN</smiles> is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has a role as a plant metabolite, a Daphnia magna metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a cadaverine(2+).


The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C([C@@H]([C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C([C@@H]([C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)C)CCCC2</smiles> is 18-methyltacrolimu. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> is 4-[4-[(2S,3R)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=CC(=O)OC3)(CCCC2(C)C)C)O</smiles> is a labdane diterpenoid that is 7,11,13-labdatrien-16,15-olide substituted by a hydroxy group at position 7 and an oxo group at position 6. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a butenolide, an enol, an enone and a member of octahydronaphthalenes.


The molecule <smiles>O=C1OC(=CC2=C1C[C@@H]3[C@]4(C=CC(=O)C([C@@H]4[C@@H](C[C@]3(O2)C)OC(=O)C)(C)C)C)C</smiles> <smiles>O=C1OC(=CC2=C1C[C@@H]3[C@]4(C=CC(=O)C([C@@H]4[C@@H](C[C@]3(O2)C)OC(=O)C)(C)C)C)C</smiles> is Asperversin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10R)-16-benzamido-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively.


The molecule <smiles>CC1([C@@H](NC(S1)(C)C)C(=O)O)C</smiles> is a thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5. It has a role as an allergen.


The molecule <smiles>NCCCC[C@H](N)C(N)=O</smiles> <smiles>NCCCC[C@H](N)C(N)=O</smiles> is the amino acid amide formed from L-lysine. It is also related to or classified as amino acid amide , L-lysine derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)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)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@H](O[C@@H]8OC[C@@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c(OC)c3ccoc3nc12</smiles> <smiles>COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c(OC)c3ccoc3nc12</smiles> is Glycoperine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is used as the plasma stain in trichrome techniques. It has a role as a histological dye. It contains a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.


The molecule <smiles>CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC</smiles> is a member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has a role as an antimalarial and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of acridines, an organochlorine compound, an aromatic ether and a tertiary amino compound. It derives from a hydride of an acridine.


The molecule <smiles>O=C1C=C(OC)C2=C(O)C3=C(O)C=C(OC3=C(C2=C1)[C@@H]4C(=O)NC(C4)=O)C</smiles> <smiles>O=C1C=C(OC)C2=C(O)C3=C(O)C=C(OC3=C(C2=C1)[C@@H]4C(=O)NC(C4)=O)C</smiles> is (R)-10-(3-succinimidyl)-TMC-256A1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a cobalt corrinoid that is cobyric acid having a 5'-adenosyl group attached to the central cobalt atom. It derives from a cobyric acid. It is a conjugate acid of an adenosylcobyrate.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=CC4=C(N=CN=C43)N)Br)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is an organobromine compound, a N-glycosylpyrrolopyrimidine and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a tubercidin.


The molecule <smiles>C([C@H](C(=O)O)N)[Se]</smiles> is a D-alpha-amino acid and a selenocysteine. It is a conjugate base of a D-selenocysteinium. It is a conjugate acid of a D-selenocysteinate(1-). It is an enantiomer of a L-selenocysteine.


The molecule <smiles>C1=CN=CC(=C1I)N</smiles> is an aminopyridine that is 3-aminopyridine carrying an additional iodo substituent at postion 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aminopyridine and an organoiodine compound.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)O)NC(=O)C)O</smiles> is an oligosaccharide sulfate consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2,4-dideoxy-beta-D-xylo-hexopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate and an amino disaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1OC)O)[C@@H]2CCC3=C(O2)C(=C(C=C3C4=CC(=C(C5=C4CC[C@H](O5)C6=CC(=C(C(=C6)OC)OC)O)O)OC)OC)O</smiles> is a biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a methoxyflavan, a polyphenol and a ring assembly.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)C1=NN(C(=C1S(=O)C)N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl</smiles> is a phenylpyrazole insecticide that is 3-acetyl-1H-pyralole which is substituted at positions 1, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, methylsulfinyl, and amino groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has a role as an acaricide, a nematicide and a GABA-gated chloride channel antagonist. It is a phenylpyrazole insecticide, a sulfoxide, a primary amino compound, a dichlorobenzene, a member of (trifluoromethyl)benzenes and an aromatic ketone.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=S)(OCC)SCSP(=S)(OCC)OCC</smiles> is an organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.O</smiles> is the hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug, a dopaminergic agent and an antidyskinesia agent. It is a member of hydrazines, a hydrate, a monocarboxylic acid and a member of catechols. It contains a carbidopa (anhydrous).


The molecule <smiles>C=1C=2C[C@H]3[C@@]4([C@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]</smiles> <smiles>C=1C=2C[C@H]3[C@@]4([C@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]</smiles> is A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has the role of oneirogen . It has the role of xenobiotic . It has the role of prodrug . It has the role of neurotoxin . It has the role of antitussive . It has the role of NMDA receptor antagonist . It has the role of environmental contaminant . Its functional parent is dextrorphan . It is also related to or classified as 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene  .


The molecule <smiles>CNCCCCN</smiles> is an N-monosubstituted putrescine where the N-substituent is methyl. It has a role as a mouse metabolite. It is a conjugate base of a N-methylputrescinium(2+).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from  docosanoic acid. It has the role of human metabolite . Its functional parent is docosanoic acid . It is a conjugate acid of N-docosanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8</smiles> is a disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has a role as a plant metabolite. It is a gentiobioside, a disaccharide derivative, a furofuran and a member of benzodioxoles. It derives from a sesaminol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO</smiles> is (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C[N+](=NC(=C)C(=O)O)[O-]</smiles> is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has a role as a bacterial metabolite and an antimicrobial agent. It is an azoxy compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> is 4-chloro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope.


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-8,8-dimethyl-2-phenyl-6-(sulfomethyl)-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium. It is also related to or classified as organosulfonate oxoanion  .