mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C([O-])=O)=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, dicarboxylic acid monoanion.
The molecule <smiles>CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C(=O)O)C)C)O</smiles> is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, an alpha-D-galactoside, a dicarboxylic acid, a member of phenols and a monosaccharide derivative.
The molecule <smiles>CC(COCCO)OCCO</smiles> is a triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH. It has a role as a nonionic surfactant.
The molecule <smiles>O1C(CCC2=C1C(OC)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> is 5'-Hydroxy-3',4',7,8-tetramethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O(CCCC)S([O-])(=O)=O</smiles> is butyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-) .
The molecule <smiles>C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. It is a triterpenoid saponin and a disaccharide derivative. It derives from a cycloastragenol.
The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]</smiles> is conjugate acid of ajmaline. It is a conjugate acid of ajmaline. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>N(C(N)=O)/C=C(\C([O-])=O)/C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-2-methylureidoacrylic acid. The major species at pH 7.3. Its functional parent is acrylate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC(=O)C(=O)Cc1c[nH]cn1</smiles> is A pyruvic acid having a 1H-imidazol-4-yl substituent at the 3-position. Its functional parent is pyruvic acid.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as imidazoles.
The molecule <smiles>O1[C@@H](OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is phloretin glucuronide. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a 4-hydroxy-3-all-trans-hexaprenylbenzoate.
The molecule <smiles>CC(=O)C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-acetylphenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of acetophenones. It derives from a 4'-hydroxyacetophenone. It is a conjugate acid of a 4-acetylphenyl sulfate.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N.Cl.Cl</smiles> is a hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has a role as a histological dye, a fluorochrome and an allergen. It contains a basic brown 1.
The molecule <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C12=C(NC(=C1)C)C=CC=C2OCC(OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> is A methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group.   It is also related to or classified as methylindole . It is also related to or classified as aromatic ether, benzoate ester, secondary amino compound.
The molecule <smiles>CC(=O)CC[C@@H](CC(=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)C(C)=C</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. It has the role of mouse metabolite. Its functional parent is heptanoyl-CoA. Its functional parent is (3S)-3-isopropenyl-6-oxoheptanoic acid. It is also related to or classified as monounsaturated fatty acyl-CoA, oxo-fatty acyl-CoA, branched-chain fatty acyl-CoA.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is beta-zeacarotene. It is also related to or classified as carotenoid beta-end derivative . It is also related to or classified as cyclic carotene.
The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, dicarboxylic acid monoanion, peptide anion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a L-fucopyranose.
The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox. It is a conjugate base of a (R)-imazamox. It is an enantiomer of a (S)-imazamox(1-).
The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O</smiles> is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is also related to or classified as adenosines, 3'-deoxyribonucleoside.
The molecule <smiles>O=C(C1=CC(NC2CCC2)=NC=C1)NC[C@H](O)CN3CC4=C(C=CC=C4)CC3</smiles> is gSK591 (EPZ015866) is a potent and selective inhibitor of protein methyltransferase 5 (PRMT5). It is also related to or classified as organic molecular entity.
The molecule <smiles>C1C2CC3CC1CC(C2)(C3)N.C1C2CC3CC1CC(C2)(C3)N.OS(=O)(=O)O</smiles> is an alkylammonium sulfate salt obtained by combining amantadine and sulfuric acid in a 2:1 ratio. Used as an antiviral and antiparkinson drug. It has a role as an antiparkinson drug, an antiviral drug, a dopaminergic agent, a NMDA receptor antagonist and a non-narcotic analgesic. It contains an adamantan-1-aminium.
The molecule <smiles>C(CCCCCCCCCCCCCCCCCCCCCCCC)(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(OCC[N+](C)(C)C)(=O)[O-])=O</smiles> is A sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine. Its functional parent is pentacosanoic acid. It is also related to or classified as sphingomyelin 43:1 . It is also related to or classified as sphingomyelin d18:1 .
The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O</smiles> is a member of the class of benzophenones in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups while the other is substituted at positions 2, 4, and 6 by hydroxy, methyl, and carboxy groups, respectively. First obtained from the fungal strain Monodictys putredinis, isolated from the inner tissue of a marine green alga, it was subsequently obtained from the fungus Aspergillus nidulans. It has a role as a metabolite. It is a member of benzophenones, a member of resorcinols, a monocarboxylic acid and a member of benzoic acids.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP([O-])(=O)[O-])(=O)[O-])CC1</smiles> is A 2',3'-dideoxyribonucleoside diphosphate oxoanion obtained from 2',3'-dideoxythymidine diphosphate by deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C12=C(NC(=C1)C)C=CC=C2OC[C@@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> is A 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate that has S-configuration. It is also related to or classified as 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate .
The molecule <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1OC=2C=C(C3=C(OC(CC3=O)C=4C=CC(=CC4)O)C2)O)O)O</smiles> is A dihydroxyflavanone that is naringenin in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucuronosyl residue. Its functional parent is naringenin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as beta-D-glucosiduronic acid, polyphenol, dihydroxyflavanone.
The molecule <smiles>O=C1N2C(N=C3[C@]1(OC)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)[C@H](CC)C</smiles> is Oxepinamide F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O</smiles> is A docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, tricarboxylic acid dianion, peptide anion.
The molecule <smiles>CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of atomoxetine. It has a role as an antidepressant and an adrenergic uptake inhibitor. It contains an atomoxetine.
The molecule <smiles>CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C</smiles> is A cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has the role of antiseborrheic. It is also related to or classified as hydroxypyridone antifungal drug, cyclic hydroxamic acid, pyridone.
The molecule <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 8-Hydroxy-3',4',5',7-tetramethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has a role as a drug metabolite. It derives from an ibuprofen. It is a conjugate acid of a carboxyibuprofen anion and a carboxyibuprofen(2-).
The molecule <smiles>O(CCCCCC)S([O-])(=O)=O</smiles> is hexyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-) .
The molecule <smiles>COC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)CCCC(=O)O)C4=CC=CO4</smiles> is 5-[3-(2-chloro-6-methoxy-3-quinolinyl)-5-(2-furanyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])Cl</smiles> is zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a 3-chloro-L-alanine.
The molecule <smiles>C12=C(NC(=C1)C)C=CC=C2OC[C@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C</smiles> is A 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate that has R-configuration. It is also related to or classified as 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate .
The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A92. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is (3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\C(C)O)O</smiles> is A docosanoid anion that is the conjugate base of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a CDP-ribitol.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO</smiles> is a glycol that is butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (the R,R-configuration). It is a lignan, a member of butanediols, a glycol and a member of benzodioxoles.
The molecule <smiles>C(CCC/C=C\\CC1C(O1)CCCCCO)CCCC(=O)[O-]</smiles> is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3 It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a vernolate. It is a conjugate base of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid.
The molecule <smiles>Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1</smiles> is the conjugate base of 3',5'-cyclic CMP; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@H]1(CCC=C2[C@]1(C[C@@H](CC2)C(O)(C)C)C)C</smiles> is A member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer). It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as octahydronaphthalenes, eremophilane sesquiterpenoid, germacrane sesquiterpenoid.
The molecule <smiles>CC1=C(SC2=C1C(=S)NC=N2)C3=CC=CC=C3</smiles> is 5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidine-4-thione. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C=1C(=CC=C(C1)NO)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> is A sulfonamide formed by dansylation of 4-hydroxyaminobenzylamine; used as a fluorescence-labelled model hapten.  It is also related to or classified as sulfonamide . It is also related to or classified as hydroxylamines, tertiary amino compound.
The molecule <smiles>OC(=O)\C=C\C=C/C(O)=O</smiles> is cis,trans-muconic acid. It is a conjugate acid of cis,trans-muconate. It is also related to or classified as muconic acid .
The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3</smiles> is a member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of flavones and an oxo monocarboxylic acid.
The molecule <smiles>O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> is A (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. Its functional parent is (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. It is also related to or classified as (3R)-3-hydroxybutanoic acid oligomer.
The molecule <smiles>C(CCCO)CCC(=O)O</smiles> is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a heptanoic acid.
The molecule <smiles>C=1C(=CC=C(C1)N)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O</smiles> is A sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is also related to or classified as sulfonamide . It is also related to or classified as tertiary amino compound.
The molecule <smiles>OC(=O)CCCCCCCCCCCBr</smiles> is A bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. Its functional parent is dodecanoic acid. It is also related to or classified as bromo fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-octacos-2-enoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-octacosenoyl-CoA(4-).
The molecule <smiles>N#CC1=NC=NC(N2CCC(C(N3N=CC[C@H]3C4=CC(F)=CC(F)=C4)=O)CC2)=C1</smiles> is gSK547 (GSK'547) is a highly selective and potent inhibitor of receptor-interacting serine/threonine protein kinase 1 (RIPK1), inhibits macrophage-mediated adaptive immune tolerance in pancreatic cancer. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](OCC=C(C)C)[C@@]4(NC=5C=C(OC)C=CC5C4=O)[C@@H]3CC(O)(C)C)CCC2</smiles> is Spirotryprostatin M. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OCCN)NC(=O)C)O)C)O)O)C)O)OC(=O)C)NC(=O)C)O)C)O)O)O)O)O</smiles> is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end acetylated on O-3.
The molecule <smiles>OC[C@@H](C([O-])=O)NC(=O)C1=C(C(=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serinate. Its functional parent is L-serine zwitterion. It is also related to or classified as organic anion.
The molecule <smiles>C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)[C@@H]1CC(CC2)(C)C)C</smiles> is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.
The molecule <smiles>[C@@H]1(C[C@H]2CC[C@@H](C1)[N+]2(C)CC3=CC=C(C=C3)OCCCC)OC([C@@H](C=4C=CC=CC4)CO)=O.[Br-]</smiles> is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C</smiles> is A (3R)-3-hydroxybutanoic acid oligomer resulting from the formal intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which four units of the monomer are linked together by three ester bonds. It has the role of fungal metabolite. Its functional parent is (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. It is also related to or classified as (3R)-3-hydroxybutanoic acid oligomer.