mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O</smiles> is A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-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)-3-(5-benzyloxyindol-3-yl)lactate. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid .
The molecule <smiles>OC(=O)\C=C\C([O-])=O</smiles> is A hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has the role of fundamental metabolite. It is a conjugate acid of fumarate(2-). It is also related to or classified as hydrogen butenedioate .
The molecule <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone D. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]C#N</smiles> is cyanate. It has the role of human metabolite. It is also related to or classified as organonitrogen compound, pseudohalide anion.
The molecule <smiles>C[C@H]1[C@@H]2[C@]3(CCC1=C)CC[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)OC3=O)C</smiles> is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by a hydroxy group at position 3 (the 3beta,19alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a hexacyclic triterpenoid, a gamma-lactone, a bridged compound and a secondary alcohol. It derives from a hydride of a taraxastane.
The molecule <smiles>CC1(C(N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]2NC(C(S2)(C)C)C(=O)O)NC(=O)CC3=CC=CC=C3)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]4NC(C(S4)(C)C)C(=O)O)NC(=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]6NC(C(S6)(C)C)C(=O)O)NC(=O)CC7=CC=CC=C7)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]8NC(C(S8)(C)C)C(=O)O)NC(=O)CC9=CC=CC=C9)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC1=CC=CC=C1)C(=O)O)N)NC(=O)CC1=CC=CC=C1)C(=O)O)C</smiles> is an oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy.
The molecule <smiles>O1NOC(=O)CC(N)C1=O</smiles> is Ammonia aspartate. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2]</smiles> is A dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid. It has the role of antifungal agrochemical. Its functional parent is dibutyldithiocarbamic acid. It is also related to or classified as zinc molecular entity, dithiocarbamate salt.
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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> is Cer(t18:0/LTE4). It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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.