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)CC3=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)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1=CC=C(/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C=C1</smiles> <smiles>OC1=CC=C(/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C=C1</smiles> is Avenanthramide 1p. It is also related to or classified as alkaloid  . It is also related to or classified as benzamides .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=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)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC#N</smiles> <smiles>NC#N</smiles> is A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor . It is a conjugate acid of cyanamide(2-) . It is also related to or classified as nitrile  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H](C(=O)[C@H]([C@H](O2)CO)O)O)O</smiles> is a keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone. It has a role as a mouse metabolite.


The molecule <smiles>C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is a heteropentacyclic compound that is (20alpha)-16,17-didehydro-18-oxayohimban which is substituted at position 16 by a methoxycarbonyl group and at position 19 by a methyl group. It is a metabolite found in several plant species. It has a role as a plant metabolite. It is a yohimban alkaloid, an organic heteropentacyclic compound and a methyl ester. It is a conjugate base of a tetrahydroalstonine(1+).


The molecule <smiles>OCCc1cncs1</smiles> <smiles>OCCc1cncs1</smiles> is A 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is also related to or classified as primary alcohol  . It is also related to or classified as 1,3-thiazoles .


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)C(=O)C3=CC=CC=C3</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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 13. It is a conjugate acid of 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as epoxy(hydroxy)icosatrienoic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(C(=O)O)O</smiles> is an ultra-long-chain fatty acid that is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate.


The molecule <smiles>O=C1C(OC(=O)CC2=CC=CC=C2)=C(C(=O)C(=C1C3=CC=C(OC(=O)CC4=CC=CC=C4)C=C3)OC)C5=CC=C(OC(=O)CC6=CC=CC=C6)C=C5</smiles> <smiles>O=C1C(OC(=O)CC2=CC=CC=C2)=C(C(=O)C(=C1C3=CC=C(OC(=O)CC4=CC=CC=C4)C=C3)OC)C5=CC=C(OC(=O)CC6=CC=CC=C6)C=C5</smiles> is Ganbajunin A. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>O[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position. Its functional parent is 1H-indole . Its functional parent is propionic acid . It is a conjugate acid of (R)-indole-3-lactate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)([C@@H](C)O)O</smiles> <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)([C@@H](C)O)O</smiles> is A anthracycline antibiotic that is a cardiotoxic metabolite of carminomycin obtained by formal reduction of the carbonyl group. It has the role of antineoplastic agent . It has the role of drug metabolite . It has the role of cardiotoxic agent . Its functional parent is carminomycin . It is also related to or classified as aminoglycoside antibiotic , p-quinones , anthracycline antibiotic , tetracenequinones .


The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O</smiles> is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a tricyclic triterpenoid, a dicarboxylic acid and a secondary alcohol.


The molecule <smiles>CC(C)([C@H](C(=O)[O-])O)O</smiles> is a 2,3-dihydroxy-3-methylbutanoate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-2,3-dihydroxy-3-methylbutanoic acid.


The molecule <smiles>OC(=O)CC\C(=N\OCC)\C(O)=O</smiles> <smiles>OC(=O)CC\C(=N\OCC)\C(O)=O</smiles> is 2-(ethoxyimino)-2-ketoglutaric acid.  It is also related to or classified as oxime O-ether  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC</smiles> <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC</smiles> is A phosphatidylethanolamine 32:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine. It is also related to or classified as phosphatidylethanolamine 32:2  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C</smiles> is zeaxanthin. It has the role of antioxidant . It has the role of cofactor . It has the role of bacterial metabolite . It is also related to or classified as carotenol .


The molecule <smiles>S(C[C@H](N)C(=O)N[C@H](C(O)C(O)CCCCCCCCCCCCCC)CO)[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC</smiles> <smiles>S(C[C@H](N)C(=O)N[C@H](C(O)C(O)CCCCCCCCCCCCCC)CO)[C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC</smiles> is Cer(t18:0/LTE4). It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>c1cscn1</smiles> <smiles>c1cscn1</smiles> is thiazole. It is also related to or classified as mancude organic heteromonocyclic parent , 1,3-thiazoles , monocyclic heteroarene .


The molecule <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)CNC2CCCC3=CC=CC=C23</smiles> <smiles>CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)CNC2CCCC3=CC=CC=C23</smiles> is 5-carbamoyl-4-methyl-2-[[1-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as amino acid amide .


The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)(CC)O</smiles> <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)(CC)O</smiles> is A cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has the role of antineoplastic agent . It has the role of bacterial metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as aminoglycoside antibiotic , p-quinones , anthracycline antibiotic , tetracenequinones .


The molecule <smiles>CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H](CO)C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.


The molecule <smiles>CC1=NC(C2=NC(C3=CC=C(C=C3)OC(F)(F)F)=NO2)=NN1CC=4C=CC=C(C4)N5CCC(CC5)S(C)(=O)=O.Cl</smiles> <smiles>CC1=NC(C2=NC(C3=CC=C(C=C3)OC(F)(F)F)=NO2)=NN1CC=4C=CC=C(C4)N5CCC(CC5)S(C)(=O)=O.Cl</smiles> is iACS-10759 Hydrochloride is an inhibitor of mitochondrial complex I of oxidative phosphorylation (OXPHOS), contributing to programmed cell death for acute myeloid leukemia and brain cancers that require OXPHOS. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC(O)=CC41)=NC=CC2C</smiles> <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC(O)=CC41)=NC=CC2C</smiles> is 8-Hydroxynevirapine. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,D-glucopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by (1->4) linkages with alpha, alpha, and beta configuration, respectively. Sequence: DUA2S-GlcNS6S-GlcA-GlcNS6S. It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A very long-chain fatty acyl-CoA that is the S-icosanoyl derivative of coenzyme A. It has the role of human metabolite . Its functional parent is coenzyme A . It is a conjugate acid of icosanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>CCC(N)C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCC(N)C(=O)Nc1c(C)cccc1C</smiles> is amino acid amide with 2,6-dimethylanilino and 2-aminobutanoyl components. It is also related to or classified as amino acid amide .


The molecule <smiles>COC1=NC(=NC(OC)=N1)C(=O)C1=C(N(C)S(=O)(=O)C(F)F)C(F)=CC=C1</smiles> <smiles>COC1=NC(=NC(OC)=N1)C(=O)C1=C(N(C)S(=O)(=O)C(F)F)C(F)=CC=C1</smiles> is A methoxy-1,3,5-triazine that is 1,3,5-triazine substituted by 2-{[(difluoromethyl)sulfonyl](methyl)amino}-3-fluorobenzoyl, methoxy and methoxy groups at positions 2, 4, and 6, respectively. It is a herbicide developed by Bayer CropScience AG for weed control in rice and its mode of action is inhibition of the enzyme acetolactate synthase. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as sulfonamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organofluorine compound  . It is also related to or classified as methoxy-1,3,5-triazine , diether , aromatic ketone .


The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)O</smiles> is A trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. It has the role of mouse metabolite . It is a conjugate acid of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as trihydroxyicosatrienoic acid .


The molecule <smiles>COc1cc2c(cc1[O-])occ(-c1cc(OC)c(OC)cc1OC)c2=O</smiles> <smiles>COc1cc2c(cc1[O-])occ(-c1cc(OC)c(OC)cc1OC)c2=O</smiles> is A flavonoid oxoanion that is the conjugate base of dalnigrein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C</smiles> <smiles>Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C</smiles> is FMNH(.). It is a conjugate acid of FMNH(.)(2-) . It is also related to or classified as flavin mononucleotide .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2</smiles> is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.


The molecule <smiles>FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1</smiles> <smiles>FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1</smiles> is telaglenastat is an orally bioavailable inhibitor of glutaminase, with potential antineoplastic activity. Upon oral administration, CB-839 selectively and irreversibly inhibits glutaminase, a mitochondrial enzyme that is essential for the conversion of the amino acid glutamine into glutamate. By blocking glutamine utilization, proliferation in rapidly growing cells is impaired. Glutamine-dependent tumors rely on the conversion of exogenous glutamine into glutamate and glutamate metabolites to both provide energy and generate building blocks for the production of macromolecules, which are needed for cellular growth and survival. It has the role of EC 3.5.1.2 (glutaminase) inhibitor . It is also related to or classified as pyridines .


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)NC=O)C2=C(C=CC(=C2)CC(C(=O)O)NC=O)O)O</smiles> is a member of biphenyls and a N-formyl amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a dityrosine.


The molecule <smiles>C(=N)(NC=1C=CC=CC1)NC2=CC=CC=C2</smiles> <smiles>C(=N)(NC=1C=CC=CC1)NC2=CC=CC=C2</smiles> is guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry. It has the role of allergen . It is also related to or classified as guanidines .


The molecule <smiles>CC1=CC(=NC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C</smiles> <smiles>CC1=CC(=NC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C</smiles> is N-[4-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CCO)C)C</smiles> <smiles>C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CCO)C)C</smiles> is any C21-steroid carrying a hydroxy substituent at position 21.  It is also related to or classified as C21-steroid  . It is also related to or classified as 21-hydroxy steroid .


The molecule <smiles>CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2</smiles> is a tertiary amine. It has a role as a muscarinic antagonist, a muscle relaxant and an antispasmodic drug. It derives from a p-cresol.


The molecule <smiles>OC1=CC=C(/C=C\C(=O)NC=2C(=CC=CC2)C(O)=O)C=C1</smiles> <smiles>OC1=CC=C(/C=C\C(=O)NC=2C(=CC=CC2)C(O)=O)C=C1</smiles> is (E)-Avenanthramide D. It is also related to or classified as alkaloid  . It is also related to or classified as benzamides .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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>CC/C(/C1=CC=C(C=C1)O)=C(\C2=CC=CC=C2)/C3=CC=C(C=C3)OCCN(C)C</smiles> <smiles>CC/C(/C1=CC=C(C=C1)O)=C(\C2=CC=CC=C2)/C3=CC=C(C=C3)OCCN(C)C</smiles> is 4-hydroxytamoxifen is a selective estrogen receptor modulator. It is currently in the development process to work as a potential breast hyperplasia treatment. It is also related to or classified as organic molecular entity .


The molecule <smiles>C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the (E)-isomer of but-2-enoyl-CoA. Its functional parent is crotonic acid . It is a conjugate acid of crotonoyl-CoA(4-) . It is also related to or classified as but-2-enoyl-CoA  .


The molecule <smiles>C/C(=C/[O-])/C=C/C(=O)C(=O)O</smiles> is a 6-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid. The major species at pH 7.3. It is a conjugate base of a (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid.


The molecule <smiles>O(CC1=CC(OC)=C(O)C=C1)CC</smiles> <smiles>O(CC1=CC(OC)=C(O)C=C1)CC</smiles> is 4-(Ethoxymethyl)-2-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O[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)NC(=O)C)O)O)O</smiles> is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and D-glucosyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]</smiles> <smiles>[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]</smiles> is strychnidine. It is also related to or classified as quinoline alkaloid , indole alkaloid fundamental parent , quinoline alkaloid fundamental parent , organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>OCCOc1ccccc1</smiles> <smiles>OCCOc1ccccc1</smiles> is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has the role of antiinfective agent . It has the role of central nervous system depressant . Its functional parent is phenol . It is also related to or classified as primary alcohol  . It is also related to or classified as glycol ether , aromatic ether .


The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has the role of plant metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 16:0  .


The molecule <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=C(O)C2C</smiles> <smiles>O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=C(O)C2C</smiles> is 3-Hydroxynevirapine. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C1CCCC2C1(C3C(CC2)C4C(CC3)([C@](CC4)(CC)O)C)C</smiles> <smiles>C1CCCC2C1(C3C(CC2)C4C(CC3)([C@](CC4)(CC)O)C)C</smiles> is any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.  It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid .


The molecule <smiles>O=C/1N[C@H](C(=O)NCC(=O)N(C(C(=O)N[C@@H](C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)C(O)C2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O[C@@H]3OC[C@@H](O)[C@H]([C@@H]3O)O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H]([C@@H]4O)O)CCCCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)CO)C)C)CCC(=O)N</smiles> <smiles>O=C/1N[C@H](C(=O)NCC(=O)N(C(C(=O)N[C@@H](C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)C(O)C2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O[C@@H]3OC[C@@H](O)[C@H]([C@@H]3O)O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H]([C@@H]4O)O)CCCCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)CO)C)C)CCC(=O)N</smiles> is Balticidin D. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>Oc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>Oc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2'. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite . Its functional parent is genistein . It is a conjugate acid of 2'-hydroxygenistein(1-) . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a xanthone that is bellidifolin in which a beta-Dglucopyranosyl residue is attached at position O-8 via a glycosidic linkage. It is isolated particularly from Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antioxidant and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a bellidifolin.


The molecule <smiles>CNCCNS(=O)(=O)c1cccc2cnccc12</smiles> <smiles>CNCCNS(=O)(=O)c1cccc2cnccc12</smiles> is N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as isoquinolines .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3OC(=CC(=O)C3=C(O)C(O)=C2O)C4=CC(OC)=C(O)C=C4)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C3OC(=CC(=O)C3=C(O)C(O)=C2O)C4=CC(OC)=C(O)C=C4)C</smiles> is Estragonoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O</smiles> is a 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran. It has a role as an antineoplastic agent and a plant metabolite.


The molecule <smiles>[NH3+]CCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCC[C@H]([NH3+])C([O-])=O</smiles> is A polar amino acid zwitterion of L-ornithine. It is a conjugate acid of L-ornithine . It is also related to or classified as ornithinium(1+)  . It is also related to or classified as polar amino acid zwitterion  .


The molecule <smiles>BrCC(Br)(CCC#N)C#N</smiles> <smiles>BrCC(Br)(CCC#N)C#N</smiles> is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has the role of sensitiser . It has the role of allergen . It is also related to or classified as organobromine compound  . It is also related to or classified as aliphatic nitrile  .


The molecule <smiles>OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O</smiles> <smiles>OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O</smiles> is benzene-1,3,5-tricarboxylate(2-). It is a conjugate acid of benzene-1,3,5-tricarboxylate(3-) . It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>CP(O)(=O)CCC(=O)C(O)=O</smiles> <smiles>CP(O)(=O)CCC(=O)C(O)=O</smiles> is A butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. Its functional parent is butyric acid . It is a conjugate acid of 4-(hydroxymethylphosphinyl)-2-oxobutyrate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is genistein 7-O-beta-D-glucoside. Its functional parent is genistein . It is a conjugate acid of genistein 7-O-beta-D-glucoside(1-) . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside  .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=C)C)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=C)C)OC(=O)/C=C/C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Cl-]</smiles> is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).


The molecule <smiles>O=C1C(C(=O)N)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)N)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone A. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C(C(CCC#N)(Br)C#N)Br.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1</smiles> <smiles>C(C(CCC#N)(Br)C#N)Br.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1</smiles> is A preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It is also related to or classified as mixture .


The molecule <smiles>O(C1=C(OC)C=C(C=C1)/C=C\C)C(=O)CC2=CC=CC=C2</smiles> <smiles>O(C1=C(OC)C=C(C=C1)/C=C\C)C(=O)CC2=CC=CC=C2</smiles> is Isoeugenol phenylacetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O=C(CCCCCCCCC(O)=O)CCCCCCCC</smiles> <smiles>O=C(CCCCCCCCC(O)=O)CCCCCCCC</smiles> is 10-Oxooctadecanoic acid. It is a conjugate acid of 10-KOMA(1-) . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)c(O)c4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)c(O)c4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has the role of hepatoprotective agent . It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as trisaccharide derivative , quercetin O-glucoside .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc where the N-acetyl-D-glucosamine at the reducing end has beta-configuration at its anomeric centre. It is also related to or classified as beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc  .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C</smiles> is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-).


The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)OC)OC)NC=O</smiles> is a glycoside that consists of an N-formyl-2,3-di-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.


The molecule <smiles>O=C(CCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(CCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [12]-Gingerdione.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-diketone .


The molecule <smiles>C1=2C=C(C=C(C2C(O[C@@]3(C[C@H]([C@@H](C=C13)O)O)C)=O)O)OC</smiles> <smiles>C1=2C=C(C=C(C2C(O[C@@]3(C[C@H]([C@@H](C=C13)O)O)C)=O)O)OC</smiles> is A benzochromenone mycotoxin isolated from the fungus Allernaria tenuis. It has the role of mycotoxin . It is also related to or classified as benzochromenone .


The molecule <smiles>CC1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SC)C</smiles> <smiles>CC1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SC)C</smiles> is 3,7-dimethyl-2-(methylthio)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12</smiles> is A adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)O</smiles> is A trihydroxyicosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the three hydroxy groups are located at positions 13, 14 and 15. It is a conjugate acid of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as trihydroxyicosatrienoic acid .


The molecule <smiles>c1ccc2sccc2c1</smiles> <smiles>c1ccc2sccc2c1</smiles> is 1-benzothiophene. It is also related to or classified as benzothiophene  . It is also related to or classified as 1-benzothiophenes .


The molecule <smiles>OC(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>OC(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S(O)(=O)=O</smiles> is A member of the class of azobenzenes that is azobenzene in which the para position of one of the phenyl groups is substituted by a carboxy group, whilst that of the other phenyl group is substituted by a sulfo group. It is a conjugate acid of 4-carboxylato-4'-sulfonatoazobenzene . It is also related to or classified as azobenzenes  . It is also related to or classified as monocarboxylic acid , sulfobenzoic acid .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is an O-acylcarnitine having (9Z)-17-carboxyheptadec-9-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->6)-D-GlcNAcp and a beta-(1->6)-galactobiose.


The molecule <smiles>Cc1cc(Cl)ccc1OCC(O)=O</smiles> <smiles>Cc1cc(Cl)ccc1OCC(O)=O</smiles> is A chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has the role of synthetic auxin . It has the role of phenoxy herbicide . It has the role of environmental contaminant . It is a conjugate acid of (4-chloro-2-methylphenoxy)acetate . It is also related to or classified as chlorophenoxyacetic acid , monochlorobenzenes .


The molecule <smiles>N1C(C(=C(C1CC(C)C)O)C(C)=O)=O</smiles> <smiles>N1C(C(=C(C1CC(C)C)O)C(C)=O)=O</smiles> is A pyrroline cyclic ketone that is an isomer of tenuazonic acid, a mycotoxin produced by various plant pathogenic fungi. It is also related to or classified as pyrroline  . It is also related to or classified as cyclic ketone .


The molecule <smiles>FC1CCC(CC1)C(O)=O</smiles> <smiles>FC1CCC(CC1)C(O)=O</smiles> is 4-Fluorocyclohexane-1-carboxylic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as alicyclic compound .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)O</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the chiral centres at positions 14 and 15 have R- and S-configuration respectively while that at position 13 remains unspecified. It has the role of human metabolite . It is a conjugate acid of 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-) . It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid  .


The molecule <smiles>O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O</smiles> <smiles>O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O</smiles> is the conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid. Its functional parent is propionate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> <smiles>Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> is dipyrromethane cofactor. It has the role of cofactor . It has the role of prosthetic group . It is a conjugate acid of dipyrromethane cofactor(4-) . It is also related to or classified as tetracarboxylic acid .


The molecule <smiles>F[Ni-3](F)(F)(F)(F)F</smiles> <smiles>F[Ni-3](F)(F)(F)(F)F</smiles> is hexafluoronickelate(3-). It is also related to or classified as nickel coordination entity , perfluorometallate anion .


The molecule <smiles>CCCCCC#CC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCC#CC\C=C/CCCCCCCC(O)=O</smiles> is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of crepenynate . It is also related to or classified as octadecenynoic acid .


The molecule <smiles>CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC</smiles> is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.


The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as lysophosphatidylethanolamine zwitterion 16:0  .


The molecule <smiles>C1=CC=C(C=C1)/C=C\\2/C(=O)C3=CC=CC=C3O2</smiles> is a simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer). It is a cyclic ketone and a member of aurones.


The molecule <smiles>C1C=Cc2ccccc12</smiles> <smiles>C1C=Cc2ccccc12</smiles> is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings.  It is also related to or classified as indene  . It is also related to or classified as ortho-fused bicyclic arene .


The molecule <smiles>NC1=NC2=C(N=C(COP(O)(=O)OP(O)(O)=O)CN2)C(O)=N1</smiles> <smiles>NC1=NC2=C(N=C(COP(O)(=O)OP(O)(O)=O)CN2)C(O)=N1</smiles> is A 7,8-dihydropterin having a diphosphomethyl substituent at the 6-position. It is a conjugate acid of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-) . It is also related to or classified as pterin phosphate , dihydropterin .


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=C(O)C=C3</smiles> is Heliannone C. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)O</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)O</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. It has the role of human metabolite . It is a conjugate acid of (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate . It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid  .


The molecule <smiles>CC(C)CCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is pentadecan-1-ol substituted by a methyl group at position 14. It derives from a hydride of a pentadecane.


The molecule <smiles>O([C@H]1C[C@@H](CC2=C(N)C(=O)C=C(NC(=O)C(=CC=C[C@H](OC)[C@@H](OC(=O)N)C(=C[C@@H]([C@H]1O)C)C)C)C2=O)C)C</smiles> <smiles>O([C@H]1C[C@@H](CC2=C(N)C(=O)C=C(NC(=O)C(=CC=C[C@H](OC)[C@@H](OC(=O)N)C(=C[C@@H]([C@H]1O)C)C)C)C2=O)C)C</smiles> is 17-Aminogeldanamycin. It is also related to or classified as enamine  . It is also related to or classified as enone  .


The molecule <smiles>O[C@H](CCCC([O-])=O)C([O-])=O</smiles> <smiles>O[C@H](CCCC([O-])=O)C([O-])=O</smiles> is the conjugate base of (R)-2-hydroxyadipic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>ClC1=CC=C(N2N=C(C=C2N)C)C=C1</smiles> <smiles>ClC1=CC=C(N2N=C(C=C2N)C)C=C1</smiles> is chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>S(CCNC(CC[C@@H](C(O)=O)N)=O)(O)(=O)=O</smiles> <smiles>S(CCNC(CC[C@@H](C(O)=O)N)=O)(O)(=O)=O</smiles> is A dipeptide resulting from the formal condensation of the amino group of taurine with the gamma-carboxy group of L-glutamic acid. It was initially found in the parathyroid in 1980 and later in the brain of mammals. It has the role of hormone . It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of mammalian metabolite . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is taurine .  It is also related to or classified as sulfonic acid  . It is also related to or classified as dipeptide  . It is also related to or classified as L-glutamine derivative .


The molecule <smiles>C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H]5[C@H](O5)[C@H]6C(O6)(C)C</smiles> is a tirucallane terpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone and a tirucallane triterpenoid.


The molecule <smiles>CCC1=C(C(=O)C2=CC=C(O)C=C2)C2=C(O1)C=CC(=C2)C1=CN(C)N=C1</smiles> <smiles>CCC1=C(C(=O)C2=CC=C(O)C=C2)C2=C(O1)C=CC(=C2)C1=CN(C)N=C1</smiles> is A 1-benzofuran that is substituted by ethyl, 4-hydroxybenzoyl, and 1-methyl-1H-pyrazol-4-yl groups at positions 2, 3, and 5, respectively. It is an EYA1 antagonist that exhibits antineoplastic activity. It has the role of antineoplastic agent .  It is also related to or classified as phenols  . It is also related to or classified as pyrazoles , 1-benzofurans , tertiary amino compound , aromatic ketone .


The molecule <smiles>O=C1C2=C(O)C(C3=C4O[C@@](C(=O)OC)([C@H]5OC(=O)C[C@H]5C)CC(C4=C(O)C=C3)=O)=CC=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)C[C@H]6C</smiles> <smiles>O=C1C2=C(O)C(C3=C4O[C@@](C(=O)OC)([C@H]5OC(=O)C[C@H]5C)CC(C4=C(O)C=C3)=O)=CC=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)C[C@H]6C</smiles> is Paecilin E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1C[C@@H](CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> <smiles>O1C[C@@H](CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> is 6-O-Methylequol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CCCCCCCCCCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3R)-hydroxyhexadecanedioyl-CoA.


The molecule <smiles>O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1</smiles> <smiles>O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1</smiles> is A imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5. It has the role of anticonvulsant . It has the role of sodium channel blocker . It has the role of teratogenic agent . It has the role of drug allergen . Its functional parent is hydantoin . It is also related to or classified as imidazolidine-2,4-dione .


The molecule <smiles>OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O</smiles> <smiles>OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O</smiles> is benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of benzene-1,3,5-tricarboxylate(2-) . It is also related to or classified as tricarboxylic acid monoanion .


The molecule <smiles>O[C@H](CF)C(O)=O</smiles> <smiles>O[C@H](CF)C(O)=O</smiles> is A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position. Its functional parent is propionic acid . It is a conjugate acid of (S)-3-fluorolactate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>C(OC)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(OC)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid with methanol. Its functional parent is 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as imidazolone .


The molecule <smiles>OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> <smiles>OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is an azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. It has the role of ferroptosis inducer . It has the role of antiinfective agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of gastrointestinal drug . It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It has the role of drug allergen . Its functional parent is sulfanilamide . It is also related to or classified as azobenzenes  .  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>Cc1cn([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 3'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxynucleoside 3'-monophosphate(2-)  .


The molecule <smiles>CN1CC(=O)NC1=N</smiles> <smiles>CN1CC(=O)NC1=N</smiles> is A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. It has the role of diagnostic agent . It has the role of human metabolite . Its functional parent is creatine . It is also related to or classified as lactam  . It is also related to or classified as imidazolidinone .


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@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cinnamoyl-CoA.


The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe]</smiles> is an iron(III) hydroxamate in which desferrialbomycin delta1(3-) is complexed to iron(III). It has a role as a bacterial metabolite, an antibacterial agent and an antimicrobial agent. It contains a desferrialbomycin delta1(3-).


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)F</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)F</smiles> is A neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). Its functional parent is alpha-C-GalCer .  It is also related to or classified as organofluorine compound  . It is also related to or classified as C-glycosyl compound , neoglycosphingolipid .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-cysteine and a glycine.


The molecule <smiles>CC1=C(SSC2=C(C)OC=C2)C=CO1</smiles> <smiles>CC1=C(SSC2=C(C)OC=C2)C=CO1</smiles> is A member of the class of furans that is disulfane in which both hydrogen's are substituted by 2-methylfuran-3-yl groups. It is a flavouring agent found in meat. It has the role of flavouring agent . It has the role of mammalian metabolite . It has the role of plant metabolite . It has the role of Maillard reaction product . It has the role of human metabolite .  It is also related to or classified as organic disulfide  . It is also related to or classified as furans .


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


The molecule <smiles>O=C1O[C@H]2C=3C(O[C@@]4([C@H]2C[C@@H](C)O4)C[C@@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> <smiles>O=C1O[C@H]2C=3C(O[C@@]4([C@H]2C[C@@H](C)O4)C[C@@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO</smiles> <smiles>[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO</smiles> is A sphingenine in which the C=C double bond is located at the 4-position.  It is also related to or classified as 2-aminooctadec-4-ene-1,3-diol  . It is also related to or classified as sphingenine .


The molecule <smiles>CN/C(=[N+](/CCC[C@@H](C(=O)[O-])[NH3+])\\O)/N</smiles> is an L-arginine derivative in which the omega-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-argininium(1+).


The molecule <smiles>O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1</smiles> is 6-Hydroxyluteolin 6-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O</smiles> is a quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has a role as a plant metabolite. It is a conjugate base of a 1,3-dicaffeoylquinic acid.


The molecule <smiles>NC1=NC(=O)N(C=C1C#C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>NC1=NC(=O)N(C=C1C#C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A nucleoside analogue that is cytidine substituted by an ethynyl group at position 5. Its functional parent is cytidine . It is also related to or classified as nucleoside analogue .


The molecule <smiles>[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1</smiles> <smiles>[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1</smiles> is A rotenone that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted by methoxy groups at positions 9 and 10, and by two methyl groups at position 3 (the 7aS,13aS-stereoisomer). It exists in abundant quantities in the bark, roots, and leaves of the Leguminosae family of plants and reported to exert anti-tumour effects in various cancers. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of mitochondrial NADH:ubiquinone reductase inhibitor . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite .    It is also related to or classified as rotenones  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , diether .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is also related to or classified as C-glycosyl compound , neoglycosphingolipid .


The molecule <smiles>[Zn++]</smiles> <smiles>[Zn++]</smiles> is zinc(2+). It has the role of cofactor . It has the role of human metabolite . It is also related to or classified as monoatomic dication  . It is also related to or classified as divalent metal cation , zinc cation .


The molecule <smiles>Oc1cccc2c(O)cc(nc12)C([O-])=O</smiles> <smiles>Oc1cccc2c(O)cc(nc12)C([O-])=O</smiles> is A quinolinemonocarboxylate that is the conjugate base of xanthurenic acid, obtained by deprotonation of the carboxy group. It has the role of animal metabolite . It is also related to or classified as quinolinemonocarboxylate .


The molecule <smiles>O1CC(C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> <smiles>O1CC(C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> is Dihydroglycitein. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)CC(=O)O</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)CC(=O)O</smiles> is Actarit. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphing-4-enine in which the double bond is trans. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as sphing-4-enine  .


The molecule <smiles>CC(C)(C)C#C/C=C/C[NH+](C)CC1=CC=CC2=CC=CC=C21</smiles> is an organic cation that is the conjugate acid of terbinafine, obtained by protonation of the amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a terbinafine.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H](CO)C(=O)[O-])O)O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(C3=C(C=C(C(C=4C(=CC(=C5C4C(C=6C=C(C)C=C(C6C5=O)O)=O)O)O)=C3C2=O)O)O)=O</smiles> <smiles>CC1=CC2=C(C(=C1)O)C(C3=C(C=C(C(C=4C(=CC(=C5C4C(C=6C=C(C)C=C(C6C5=O)O)=O)O)O)=C3C2=O)O)O)=O</smiles> is skyrin. Its functional parent is emodin . It is also related to or classified as trihydroxyanthraquinone , biaryl .


The molecule <smiles>[Br-].O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)[C@@H](N5CCOCC5)C4)[H])C)(CC2)[H])[H])(C[C@@]1([N+]6(CCCC6)CC=C)[H])[H])C</smiles> <smiles>[Br-].O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)[C@@H](N5CCOCC5)C4)[H])C)(CC2)[H])[H])(C[C@@]1([N+]6(CCCC6)CC=C)[H])[H])C</smiles> is 17-Desacetyl-rocuronium. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of spermine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is A racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid. It is the minor component of the herbicide imazamethabenz. It is also related to or classified as racemate .


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8CC7=CC6C5C[C@@H]4CC3)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8CC7=CC6C5C[C@@H]4CC3)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Oc1cc(O)cc(O)c1</smiles> <smiles>Oc1cc(O)cc(O)c1</smiles> is A benzenetriol with hydroxy groups at position 1, 3 and 5. It has the role of algal metabolite . It is also related to or classified as phenolic donor  . It is also related to or classified as benzenetriol .


The molecule <smiles>CN(CC(O)=O)C(N)=N</smiles> <smiles>CN(CC(O)=O)C(N)=N</smiles> is A glycine derivative having methyl and amidino groups attached to the nitrogen. It has the role of geroprotector . It has the role of nutraceutical . It has the role of neuroprotective agent . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of creatinate . It is also related to or classified as glycine derivative , guanidines .


The molecule <smiles>C(COP(=O)(O)OC[C@@H](C(=O)O)N)N=C(N)NP(=O)(O)O</smiles> is a phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine. It derives from a L-lombricine. It is a conjugate acid of a N-phosphonato-L-lombricine(2-). It is an enantiomer of a N-phospho-D-lombricine.


The molecule <smiles>O=CC(CCCCCC)C</smiles> <smiles>O=CC(CCCCCC)C</smiles> is 2-Methyloctanal. It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as 2-methyl-branched fatty aldehyde  .


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CC12CC3CC(C1)(CC(C3)(C2)N)C.Cl</smiles> is a hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as an antidepressant, an antiparkinson drug, a dopaminergic agent, a neuroprotective agent and a NMDA receptor antagonist. It contains a memantinium(1+).


The molecule <smiles>O=c1[nH]cnc2nc[nH]c12</smiles> <smiles>O=c1[nH]cnc2nc[nH]c12</smiles> is A purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has the role of fundamental metabolite . Its functional parent is adenine .  It is also related to or classified as purine nucleobase  . It is also related to or classified as oxopurine , nucleobase analogue .


The molecule <smiles>CCOC(=O)CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=CC(=C3)Cl)OC)OC1=O</smiles> <smiles>CCOC(=O)CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=CC(=C3)Cl)OC)OC1=O</smiles> is 2-[6-[(5-chloro-2-methoxyphenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](N)C(=O)O</smiles> <smiles>C(/C=C\CCCCC)/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](N)C(=O)O</smiles> is the methyl ester of leukotriene E4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene E4 methyl ester is a more lipid-soluble form of leukotriene E4. Its functional parent is leukotriene E4 . It is also related to or classified as leukotriene  . It is also related to or classified as methyl ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-).


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O</smiles> is A hydroxyisoflavone that is  isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has the role of autophagy inducer . It has the role of ferroptosis inhibitor . It has the role of antioxidant . It has the role of antipyretic . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of cardioprotective agent . Its functional parent is isoflavone . It is a conjugate acid of puerarin(1-) . It is also related to or classified as C-glycosyl compound , hydroxyisoflavone .


The molecule <smiles>ClC(CCCCCCCCCC(O[C@@H]1OC[C@@H](O)[C@H]([C@@H]1O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H]([C@@H]2O)O)C(O)C(=O)NC(C(=O)NC3C(=O)NC(C(=O)NC(C(=O)N/C(/C(=O)N[C@@H](CCC(=O)N)C(NCC(N(C(C(N[C@@H](C(OC3C)=O)CCC(=O)N)=O)C(O[C@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)CO)C)C)=O)=O)=C\C)C(O)C5=CC=C(O)C=C5)C(O)C)C(O)C)CCC</smiles> <smiles>ClC(CCCCCCCCCC(O[C@@H]1OC[C@@H](O)[C@H]([C@@H]1O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H]([C@@H]2O)O)C(O)C(=O)NC(C(=O)NC3C(=O)NC(C(=O)NC(C(=O)N/C(/C(=O)N[C@@H](CCC(=O)N)C(NCC(N(C(C(N[C@@H](C(OC3C)=O)CCC(=O)N)=O)C(O[C@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)CO)C)C)=O)=O)=C\C)C(O)C5=CC=C(O)C=C5)C(O)C)C(O)C)CCC</smiles> is Balticidin B. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>NC1=C2NC(=O)NC2=NC(=O)N1</smiles> <smiles>NC1=C2NC(=O)NC2=NC(=O)N1</smiles> is an oxopurine that is adenine bearing two oxo substituents at positions 2 and 8. It has the role of nephrotoxic agent . It has the role of mammalian metabolite . It has the role of human urinary metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as oxopurine .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS(O)(=O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS(O)(=O)=O</smiles> is A steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has the role of human metabolite . It is a conjugate acid of cortisol 21-sulfate(1-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid sulfate , cortisol ester , 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCC)O</smiles> is a ceramide that is the N-tetracosanoyl derivative of C17-sphingosine. It is a N-acylheptadecasphingosine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a C17 sphingosine(1+) and a tetracosanoic acid.


The molecule <smiles>[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O</smiles> <smiles>[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O</smiles> is dihydrokainic acid. Its functional parent is kainic acid . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, oleoyl and isoheptadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 53:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. Its functional parent is progesterone .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>O=C([O-])[C@@H]([N+](C)(C)C)CCC1=CC(OC)=C(O)C(=C1)OC</smiles> <smiles>O=C([O-])[C@@H]([N+](C)(C)C)CCC1=CC(OC)=C(O)C(=C1)OC</smiles> is Solorinin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C</smiles> is the enantiomer of zingiberine. It is also related to or classified as sesquiterpene  . It is also related to or classified as cyclohexadiene  .


The molecule <smiles>O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC=CC=C3</smiles> is 6-Methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-5-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is also related to or classified as imidazolone , benzoic acids .


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)C(F)(F)F)[C@H](C)CO)C)CN(C)C</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)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(O)=C4OC)C)(C)C</smiles> <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(O)=C4OC)C)(C)C</smiles> is Citracridone I. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12</smiles> is an inosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as inosine phosphate , purine ribonucleoside 3'-monophosphate .


The molecule <smiles>Cl[Ni-](Cl)Cl</smiles> <smiles>Cl[Ni-](Cl)Cl</smiles> is trichloronickelate(1-). It is also related to or classified as nickel coordination entity , perchlorometallate anion .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate acid of farnesyl triphosphate(4-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> <smiles>C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid bearing an additional 7-hydroxy substituent. It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate . It is also related to or classified as hydroxydocosahexaenoic acid .


The molecule <smiles>CCCCC(=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 an acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a pentanoyl-CoA.


The molecule <smiles>CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O</smiles> is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (R)-enantiomer of orciprenaline. It is a conjugate base of a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline.


The molecule <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O</smiles> is A methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has S configuration. Its functional parent is 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid . It is also related to or classified as methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate  .


The molecule <smiles>NC(=N)NCCS(O)=O</smiles> <smiles>NC(=N)NCCS(O)=O</smiles> is hypotaurocyamine. Its functional parent is hypotaurine .  It is also related to or classified as organosulfinic acid  . It is also related to or classified as guanidines .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCCOCCOCCOC</smiles> is a polyether that consists of dodecane in which the carbon atoms at positions 2, 5, 8 and 11 are replaced by oxygen atoms. It has a role as a solvent.


The molecule <smiles>O1CC=2C(CC1)=CC(O)=C(O)C2C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1CC=2C(CC1)=CC(O)=C(O)C2C3=CC(OC)=C(O)C=C3</smiles> is 1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1</smiles> is A deoxyguanosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as deoxyguanosine phosphate , purine 2'-deoxyribonucleoside 3'-monophosphate .


The molecule <smiles>COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O</smiles> <smiles>COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O</smiles> is A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is also related to or classified as lactam  .  It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , benzothiazepine , tertiary amino compound .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O</smiles> is cortisol 21-acetate. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cortisol ester .


The molecule <smiles>CSCCC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-methylthioethyl)malic acid.


The molecule <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2</smiles> is a member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. It derives from a chromenylium.


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC=CC=C3</smiles> is Dihydrowogonin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>ON=N[O-]</smiles> <smiles>ON=N[O-]</smiles> is hyponitrite(1-). It is a conjugate acid of hyponitrite(2-) . It is also related to or classified as nitrogen oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)CCC(O)(CCC)CCC</smiles> <smiles>S([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)CCC(O)(CCC)CCC</smiles> is 26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O</smiles> is A methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. Its functional parent is 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid . It is also related to or classified as methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate  .


The molecule <smiles>O=C(O)/C=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</smiles> <smiles>O=C(O)/C=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</smiles> is 2-Dehydro-3-deoxylaetiporic acid A. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O(C1=CC(CC)=CC(OC)=C1O)C</smiles> <smiles>O(C1=CC(CC)=CC(OC)=C1O)C</smiles> is 4-Ethyl-2,6-dimethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1[C@H](C[C@@H](C2=C1C=C(OC)C=C2)/C=C/C3=CC=C(O)C=C3)C4=CC=C(O)C=C4</smiles> <smiles>O1[C@H](C[C@@H](C2=C1C=C(OC)C=C2)/C=C/C3=CC=C(O)C=C3)C4=CC=C(O)C=C4</smiles> is 4'-Hydroxy-4-(4-hydroxystyryl)-7-methoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC=CC(=C1O)C(=O)O</smiles> is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.


The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)[O-])Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It is used in the hematoxylin phloxine saffron (HPS) stain, stains paneth cell granules in Lendrum's phloxine-tartrazine method, and can be used to demonstrate alcoholic hyaline. It has a role as a histological dye and a fluorochrome. It contains a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).


The molecule <smiles>Nc1ccc2[nH]ccc2c1</smiles> <smiles>Nc1ccc2[nH]ccc2c1</smiles> is an indolamine carrying an amino group at position 5. It is also related to or classified as indolamine  .


The molecule <smiles>ON=NO</smiles> <smiles>ON=NO</smiles> is hyponitrous acid. It is a conjugate acid of hyponitrite(1-) . It is also related to or classified as nitrogen oxoacid .


The molecule <smiles>C(CCCCCCCCCCCC(C(C(C(N)CO)O)O)O)CCC</smiles> <smiles>C(CCCCCCCCCCCC(C(C(C(N)CO)O)O)O)CCC</smiles> is A tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has the role of plant metabolite . It is also related to or classified as amino alcohol , tetrol .


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)CC3=CC=NC=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)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(OC)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. Its functional parent is 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as imidazolone .


The molecule <smiles>O=C1OC2=CC=CC=C2C=C1</smiles> <smiles>O=C1OC2=CC=CC=C2C=C1</smiles> is A chromenone having the keto group located at the 2-position. It has the role of fluorescent dye . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as coumarins .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO</smiles> is A 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as glucocorticoid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CCC(C1=CC=CC=C1)C(=O)O</smiles> is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.


The molecule <smiles>COC=1C=CC(=C(C1)C2=CC=C(C=C2)\N=C(\C3=CC=NC=C3F)/O)OC</smiles> <smiles>COC=1C=CC(=C(C1)C2=CC=C(C=C2)\N=C(\C3=CC=NC=C3F)/O)OC</smiles> is synta66 is an inhibitor of store-operated calcium entry channel Orai, which forms the pore of the CRAC channel, and used for the research of neurological disease. It is also related to or classified as organic molecular entity .


The molecule <smiles>COc1cc(ccc1O)C(O)C([O-])=O</smiles> <smiles>COc1cc(ccc1O)C(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has the role of human metabolite . Its functional parent is mandelate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)[C@@H]3CCC(=O)N3</smiles> is a peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is a tautomer of a neurotensin (1-8).


The molecule <smiles>O1C(CC2=C(C1=O)C(O)=CC=C2)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(CC2=C(C1=O)C(O)=CC=C2)C3=CC(O)=C(OC)C=C3</smiles> is 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=C1C(OC)=C(NC(CO)CCC(=O)O)CC(C1)(O)CO</smiles> <smiles>O=C1C(OC)=C(NC(CO)CCC(=O)O)CC(C1)(O)CO</smiles> is Mycosporine glutamicol. 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]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as hexadecenoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>C(O)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(O)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has S configuration. It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid  .


The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(NC(C)=O)C(OC5C(O)C(CO)OC(OC6C(O)C(O)C(O)OC6CO)C5O)OC4CO)C3O)OC2CO)C1O</smiles> <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(NC(C)=O)C(OC5C(O)C(CO)OC(OC6C(O)C(O)C(O)OC6CO)C5O)OC4CO)C3O)OC2CO)C1O</smiles> is A linear amino octasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->3), (1->4), (1->3), (1->4), (1->3) and (1->4). It is found in human milk. It has the role of human metabolite . It is also related to or classified as amino octasaccharide .


The molecule <smiles>NC1=NC(O)=NC2=C1N=C(O)N2</smiles> <smiles>NC1=NC(O)=NC2=C1N=C(O)N2</smiles> is A member of the class of  6-aminopurines that is adenine bearing two hydroxy substituents at positions 2 and 8. It is a highly insoluble metabolite of adenine that causes radiolucent urolithiasis. It is produced by individuals who suffer from adenine phosphoribosyltransferase (APRT) deficiency, a rare autosomal recessive error of purine metabolism. It has the role of nephrotoxic agent . It has the role of mouse metabolite . It has the role of human urinary metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as diol  . It is also related to or classified as heteroaryl hydroxy compound .


The molecule <smiles>CCCc1cc(=O)[nH]c(=S)[nH]1</smiles> <smiles>CCCc1cc(=O)[nH]c(=S)[nH]1</smiles> is A pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has the role of antioxidant . It has the role of antimetabolite . It has the role of hormone antagonist . It has the role of antithyroid drug . It has the role of carcinogenic agent . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of antidote to paracetamol poisoning . Its functional parent is uracil . It is also related to or classified as pyrimidinethione .


The molecule <smiles>CC(=CCC[C@](C)(C=C)OC(=O)C)C</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has a role as a flavouring agent, an antimicrobial agent and a food component. It contains a (R)-linalyl acetate and a (S)-linalyl acetate.


The molecule <smiles>C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O</smiles> is a hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and an antineoplastic agent. It is a hydroxamic acid ester, a secondary amino compound, a member of monofluorobenzenes, an organoiodine compound, a member of propane-1,2-diols and a difluorobenzene.


The molecule <smiles>O(C=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1)C</smiles> <smiles>O(C=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1)C</smiles> is 2-Methoxy-9-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O=C1O[C@H](C[C@H](OC(=O)C)[C@@H]([C@@H](O)[C@H](C(=O)O[C@H](C[C@@H]([C@@H]([C@H]([C@H]1C)O)C)OC(=O)C)C[C@@H](OC(=O)C)C)C)C)C[C@@H](OC(=O)C)C</smiles> <smiles>O=C1O[C@H](C[C@H](OC(=O)C)[C@@H]([C@@H](O)[C@H](C(=O)O[C@H](C[C@@H]([C@@H]([C@H]([C@H]1C)O)C)OC(=O)C)C[C@@H](OC(=O)C)C)C)C)C[C@@H](OC(=O)C)C</smiles> is Lepranthin. Its functional parent is pentacarboxylic acid . It is also related to or classified as macrodiolide , organooxygen compound .


The molecule <smiles>O[C@H](CCCC(O)=O)C(O)=O</smiles> <smiles>O[C@H](CCCC(O)=O)C(O)=O</smiles> is an adipic acid derivative having a (2R)-hydroxy substituent. It is a conjugate acid of (R)-2-hydroxyadipate(2-) . It is also related to or classified as 2-hydroxyadipic acid  .


The molecule <smiles>C(O)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(O)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid  .


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</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</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O</smiles> <smiles>OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as naphthalenesulfonic acid .


The molecule <smiles>COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O</smiles> <smiles>COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O</smiles> is A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has the role of potassium channel blocker . It is also related to or classified as 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate  .


The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C</smiles> <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C</smiles> is coproporphyrinogen III. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of coproporphyrinogen III(4-) . It is also related to or classified as coproporphyrinogen  .


The molecule <smiles>CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12</smiles> <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12</smiles> is A member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has the role of anti-inflammatory drug . Its functional parent is Delta(1)-progesterone . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)OC)C</smiles> is a 7-hydroxyflavonol that is 3-O-methylgalangin substituted by a prenyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.


The molecule <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> is hygromycin B. It has the role of anthelminthic drug .  It is also related to or classified as ortho ester  . It is also related to or classified as hygromycin .


The molecule <smiles>CN(C)CCc1c[nH]c2ccccc12</smiles> <smiles>CN(C)CCc1c[nH]c2ccccc12</smiles> is A tryptamine derivative having two N-methyl substituents on the side-chain. Its functional parent is tryptamine . It is also related to or classified as tryptamine alkaloid , tryptamines .


The molecule <smiles>[O-]C(=O)\C=C/C(=C\C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/C(=C\C([O-])=O)C([O-])=O</smiles> is trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C(O)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> <smiles>C(O)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-4-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is also related to or classified as imidazolone , benzoic acids .


The molecule <smiles>O=C1C2=C(O)C3=C(C=C(C)OC3)C=C2[C@H](O)[C@@H](C1)OC</smiles> <smiles>O=C1C2=C(O)C3=C(C=C(C)OC3)C=C2[C@H](O)[C@@H](C1)OC</smiles> is Chrysanthone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C#N)CNCCC#N</smiles> <smiles>C(C#N)CNCCC#N</smiles> is used in medical research (neurotoxin) and as a chemical intermediate; [HSDB]. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hydroxydocosahexaenoic acid .


The molecule <smiles>C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O.Br</smiles> is a hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).


The molecule <smiles>O1C(C2=CC(O)=C(OC)C=C2)=CC(=O)C3=C1C=C(O)C=C3</smiles> <smiles>O1C(C2=CC(O)=C(OC)C=C2)=CC(=O)C3=C1C=C(O)C=C3</smiles> is Farnisin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O</smiles> is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis. It has a role as a hapten and a plant metabolite. It is a 3beta-sterol, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is a conjugate acid of a digoxigenin(1-). It derives from a hydride of a 5beta-cardanolide.


The molecule <smiles>O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(OC)C=C3</smiles> <smiles>O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(OC)C=C3</smiles> is Isosativan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(/C=C\CCCCC)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(NCC(=O)O)=O</smiles> <smiles>C(/C=C\CCCCC)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(NCC(=O)O)=O</smiles> is the methyl ester of leukotriene C4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain.  Leukotriene C4 methyl ester is a more lipid-soluble form of leukotriene C4. Its functional parent is leukotriene C4 . It is also related to or classified as leukotriene  . It is also related to or classified as methyl ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC</smiles> is A straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>[O-]C(=O)C(F)(F)F</smiles> <smiles>[O-]C(=O)C(F)(F)F</smiles> is trifluoroacetate. Its functional parent is acetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O</smiles> <smiles>CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having dodecanoyl as the acyl substituent. It is also related to or classified as N-acyl-L-homoserine lactone  .