mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=[NH+]1</smiles> is an organic cation that is the conjugate acid of ritlecitinib resulting from the protonation of the nitrogen in the pyrrolopyrimidine ring; Major species at pH 7.3. It is a conjugate acid of ritlecitinib. It is also related to or classified as organic cation.
The molecule <smiles>N([C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC(N1[C@@H](CCC1)C(=O)N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(O)=O)CC=3C=CC=CC3)=O)CCSC)=O)CCCCN)=O)CC=4N=CNC4)=O)CO)=O)CC(C)C)CCCNC(=N)N)C(=O)[C@H]5N(C([C@@H](NC([C@H]6NC(CC6)=O)=O)CCCNC(=N)N)=O)CCC5</smiles> is A thirteen-membered polypeptide consisting of p-Glu, Arg, Pro, Arg, Leu, Ser, His, Lys, Gly, Pro, Met, Pro and Phe residues joined in sequence. It has the role of neuroprotective agent. It has the role of apoptosis inhibitor. It has the role of human metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>CC(=O)NCCCC=O</smiles> is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a butanal.
The molecule <smiles>C[C@H](CCCCCCCCCC(=O)[O-])O</smiles> is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is a conjugate base of an (11R)-11-hydroxylauric acid.
The molecule <smiles>C1(=CC=C(C(=C1OC)C([O-])=O)Cl)Cl</smiles> is A member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3. Its functional parent is O-methylsalicylate. It is also related to or classified as benzoates.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has a role as a protein kinase agonist. It contains an 8-(4-chlorophenylthio)-cGMP(1-).
The molecule <smiles>Oc1cc(O)c(C(=O)c2ccccc2)c([O-])c1</smiles> is A phenolate anion that is the conjugate base of 2,4,6-trihydroxybenzophenone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha and 15. It is a conjugate acid of prostaglandin F3alpha(1-). It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>OC(=O)C(CCN)=C</smiles> is 4-Amino-2-methylenebutanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O</smiles> is A disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-tridecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tridecaprenyl diphosphate.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-isoconazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a [(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino group. It is a dual inhibitor of Janus kinase 3 and the TEC family of tyrosine kinases. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It has the role of antirheumatic drug. It has the role of dermatologic drug. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as tertiary carboxamide . It is also related to or classified as acrylamides, pyrrolopyrimidine, N-acylpiperidine, secondary amino compound.
The molecule <smiles>C1CCC(CC1)[C@H](CCN2[C@@H](C(=O)NC2=O)CCCCCCC(=O)O)O</smiles> is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is an enantiomer of a (3R,4S)-BW 245C.
The molecule <smiles>[O-]c1ccc(cc1)[N+]([O-])=O</smiles> is A phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC</smiles> is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It has the role of environmental contaminant. It is also related to or classified as pyrazolooxadiazepine, benzenes, organic hydroxy compound.
The molecule <smiles>C1=CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is an organic heteropentacyclic compound that is 3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as a carcinogenic agent and an Aspergillus metabolite. It is a cyclic acetal, an organic heteropentacyclic compound, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin A(1-).
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(O)=O.OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> is an organoammonium salt obtained by combining etrasimod with one molar equivalent of L-arginine. It is a sphingosine 1-phosphate receptor modulator approved for the treatment of moderately to severely active ulcerative colitis in adults. It has the role of sphingosine-1-phosphate receptor 1 antagonist. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It is also related to or classified as organoammonium salt.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(C)=O</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>CC(CC1=CC=C(C=C1)C(C)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen.
The molecule <smiles>OC(=O)Cc1ccc(cc1)-c1ccccc1</smiles> is A monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has the role of non-steroidal anti-inflammatory drug. Its functional parent is acetic acid. It is also related to or classified as biphenyls, monocarboxylic acid.
The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)[C@]([C@@H]3CC2)(C)CO)C)O</smiles> is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic terpene ketone, a tricyclic diterpenoid, a member of phenols and a primary alcohol.
The molecule <smiles>C=1C(=CC=CC1Cl)[C@H](CNCCNC=2C=C(C=CC2)C=3C=CC=C(C3)C(=O)O)O</smiles> is A carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has the role of beta-adrenergic agonist.  It is also related to or classified as secondary alcohol . It is also related to or classified as carboxybiphenyl, substituted aniline, secondary amino compound, monochlorobenzenes.
The molecule <smiles>CCC1=C(C2=C([C@H](C[C@@]2(C)O)C)C(=C1C3=CC(=C(N3)O)C4=CC(=NC4=O)C5=C(C6=C(C(=C5CC)C)[C@@](C[C@H]6C)(C)O)C)C)C</smiles> is a gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has a role as a marine metabolite, an animal metabolite and an anti-HIV-1 agent. It is a pyrroline, a gamma-lactam, a tertiary alcohol and a diol.
The molecule <smiles>C[C@H](CC/C=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-).
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> is 5,7,4'-Trimethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=O)C=C3)=C2)CO</smiles> is 5-Hydroxy-6-methoxycoumarin 7-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>O1C=2C(C(O)=C3C(C2)=CC(=O)C=C3O)=C(O)C=C1C</smiles> is 5,6,8-Trihydroxy-2-methylbenzo[g]chromen-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
The molecule <smiles>CC(CC#N)O</smiles> is A hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group. It is also related to or classified as hydroxynitrile.
The molecule <smiles>CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4</smiles> is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic amine and a secondary amino compound.
The molecule <smiles>[Na+].[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](OS([O-])(=O)=O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C</smiles> is sodium (9xi,14xi,25S)-3beta,5,6beta,16beta,26-pentahydroxy-5alpha,8xi-cholestan-15alpha-yl sulfate. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O)O)(O)=O</smiles> is A member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has the role of antiviral agent. It has the role of analgesic. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. It has the role of nephroprotective agent. It has the role of human xenobiotic metabolite. It has the role of TGFbeta receptor antagonist.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N</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 a role as a mouse metabolite, a mammalian metabolite, a human metabolite, an anticonvulsant, an anxiolytic drug and a hormone. It is a L-glutamine derivative, a sulfonic acid and a dipeptide. It derives from a taurine. It is a tautomer of a glutaurine zwitterion.
The molecule <smiles>CC(CCO)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group. It derives from a valerate. It is a conjugate base of a mevalonic acid.
The molecule <smiles>C[C@H](CC#N)O</smiles> is A 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as 3-hydroxybutanenitrile .
The molecule <smiles>CCCCCC(=O)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</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>CC1=C(C2=C([C@@H]([C@@]3(N2C[C@H]4[C@@H]3N4C)O)COC(=O)N)C(=O)C1=O)O</smiles> is a member of the family of mitomycins that is mitomycin B in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin, a hemiaminal and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin B(1-).
The molecule <smiles>[H]O[Al](O[H])O[H]</smiles> is aluminium hydroxide. It has the role of antacid. It has the role of flame retardant. It is also related to or classified as aluminium hydroxides.
The molecule <smiles>[NH3+][C@H]1CCCCNC1=O</smiles> is the conjugate acid of L-2-aminohexano-6-lactam; major species at pH 7.3. It is a conjugate acid of L-2-aminohexano-6-lactam. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[N+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2</smiles> is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It derives from an alpha-berbine.
The molecule <smiles>C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C=1(C2C(C=C(C1)OC)C=C(OC2=O)CC3(OC([C@H](C3)O)=O)C(Cl)Cl)O</smiles> is dichlorodiaportinolide. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as isocoumarins.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)NCC(=O)O</smiles> is a derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen. It is a conjugate acid of a N-benzyloxycarbonylglycinate.
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)([O-])[O-])C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C=N/N5CC[NH+](CC5)C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.). It derives from a rifampicin zwitterion. It is a conjugate base of a 21-phosphorifampicin.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-icosenoic acid with the hydroxy group of ethanol.
The molecule <smiles>[O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of etrasimod resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(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 Eriodictyol 7-(6-trans-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is pseudobaptigenin substituted by hydroxy group at position 5. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It derives from a pseudobaptigenin. It is a conjugate acid of a 5-hydroxypseudobaptigenin(1-).
The molecule <smiles>COC1=C(C=CC(F)=C1F)C1C(C)[C@@](C)(OC1=O)C(F)(F)F</smiles> is A difluorobenzene that is benzene substituted by (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)tetrahydrofuran-3-yl, methoxy, fluoro, and fluoro groups at positions 1, 2, 3 and 4, respectively.   It is also related to or classified as difluorobenzene . It is also related to or classified as butan-4-olide, monomethoxybenzene.
The molecule <smiles>C=1C=C2C(=CC1O)CC(=O)O2</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as aromatic alcohol . It is also related to or classified as 1-benzofurans.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@H]([C@H](OC3O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>O(CC(=O)C)C(=O)C</smiles> is Acetoxyacetone. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>O1C(CCC1=O)C(=O)C</smiles> is xi-5-Acetyltetrahydro-2(3H)-furanone. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is unoprostone. It has the role of antihypertensive agent. It has the role of antiglaucoma drug. It is also related to or classified as ketone .  It is also related to or classified as prostaglandins Falpha . It is also related to or classified as oxo monocarboxylic acid.
The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)C([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC</smiles> is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam and a cyclic acetal. It derives from a member of sirolimus.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine.
The molecule <smiles>CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)OC(=O)O)[H])[H])[H])[H])[H])[H]</smiles> is A carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellasp. XL029. The configuration of the double bonds of the undecatrienyl group is not stated. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is 5-(undeca-3,5,7-trien-1-yl)furan-2-ol. It is also related to or classified as carbonate ester.
The molecule <smiles>OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> is an organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by carboxymethyl and [4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy groups at positions 3R and 7, respectively. It is a potent and functional antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50 = 1.88 nM in CHO cells). It has the role of sphingosine-1-phosphate receptor 1 antagonist. It has the role of antibacterial agent. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It is a conjugate acid of etrasimod(1-). It is also related to or classified as cyclopentanes, monocarboxylic acid, organic heterotricyclic compound, aromatic ether, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C</smiles> is a steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a lithocholic acid 24-O-(beta-D-glucuronide).
The molecule <smiles>CC(O)CCCCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 11. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]</smiles> is Hebevinoside IX.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-).