mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]36CCC(=O)O6)(C)O)CCC(=O)[O-].[Fe]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a trans-heme d hydroxychlorin gamma-spirolactone.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C(OC(=O)C(O)=O)=O</smiles> is Cyanidin 3-(6''-dioxalylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) .
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(O)=C(O)C=C4)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-6''-acetylglucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]/1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C=O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and an aldehyde.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has a role as a human metabolite.
The molecule <smiles>CCCCCCCCCCCCCCC(OC)C(O)=O</smiles> is A long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. Its functional parent is hexadecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl residue at position 7 and a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via glycosidic linkages. It has been isolated from Anthyllis hermanniae. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a quercetin O-glycoside and a trihydroxyflavone.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O</smiles> is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroxy-3-methoxy-4H-chromen-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a diphthine.
The molecule <smiles>CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It derives from a cholic acid. It is a conjugate acid of a taurocholate.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 16:0 ester. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1</smiles> is A  racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has the role of antidote to sarin poisoning. It has the role of oneirogen. It has the role of bronchodilator agent. It has the role of anti-arrhythmia drug. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of mydriatic agent. It has the role of anaesthesia adjuvant. It has the role of plant metabolite. It is also related to or classified as racemate.
The molecule <smiles>CC(=CCC/C(=C/COP(=O)([O-])[O-])/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of geranyl phosphate; major species at pH 7.3. It is a conjugate base of a geranyl phosphate.
The molecule <smiles>Clc1ccccc1-c1ccccc1</smiles> is A monochlorobiphenyl carrying a single chloro substituent at position 2. It is also related to or classified as monochlorobiphenyl .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C</smiles> is Rutaretin 9-rutinoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1O)C3=CC(OC)=C(OS(O)(=O)=O)C=C3</smiles> is 3,6-dihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has a role as a synthetic auxin and a herbicide. It is a conjugate base of a chlorfenac.
The molecule <smiles>CSCCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. Its functional parent is L-methionine. Its functional parent is butyric acid. It is a conjugate acid of 4-methylthio-2-oxobutanoate. It is also related to or classified as omega-(methylthio)-2-oxocarboxylic acid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an O-glycosyl amino acid that is L-lysine in which one of the methylene hydrogens at position 5 has been replaced by an (alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy group. It has the role of marine metabolite. Its functional parent is alpha-D-Glcp-(1->2)-beta-D-Galp. It is also related to or classified as L-lysine derivative, O-glycosyl amino acid, glycosylgalactose derivative.
The molecule <smiles>[H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1</smiles> is A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is also related to or classified as 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] .
The molecule <smiles>C1=CC=C(C=C1)C2=C(SC(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4</smiles> is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.
The molecule <smiles>ClC(CCCC[C@@H]([C@@H](OC(=O)C)C1=CC(O)=CC(=C1)O)C)CCCC</smiles> is Cylindrofridin A. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1</smiles> is a sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has a role as an apoptosis inducer, an antiviral agent, an antineoplastic agent and a metabolite. It is a 3beta-sterol, a spiroketal, a hexacyclic triterpenoid and a sapogenin. It derives from a hydride of a spirostan.
The molecule <smiles>FC1=CC=CC(F)=C1\N=N\C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is the trans isomer of piCRAC-1. It is also related to or classified as piCRAC-1 .
The molecule <smiles>N#CC1=CC=C(C=C1)C2CCN(C(=O)C3=CC(C4=NNC(=N4)C)=C(C=C3C)C5CCC5)CC2</smiles> is denifanstat is an orally bioavailable fatty acid synthase (FASN) inhibitor, with potential antineoplastic activity. Upon administration, denifanstat binds to and blocks FASN, which prevents the synthesis of palmitate needed for tumor cell growth and survival. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C[C@@H](C(=O)O)N)C=O</smiles> is a glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-glutamic 5-semialdehyde zwitterion.
The molecule <smiles>COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O</smiles> is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is also related to or classified as N-acylglycinate .
The molecule <smiles>CCCCC/C=C/CO</smiles> is a medium-chain primary fatty alcohol that is (E)-2-octene substituted by a hydroxy group at position 1. It has a role as a flavouring agent and a fragrance. It is an alkenyl alcohol, a medium-chain primary fatty alcohol and a primary allylic alcohol.
The molecule <smiles>CCNc1nc(Cl)nc(NC(C)C)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine. It is also related to or classified as chloro-1,3,5-triazine, diamino-1,3,5-triazine.
The molecule <smiles>FC1=CC=CC(F)=C1\N=N/C1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is the cis isomer of piCRAC-1. It is also related to or classified as piCRAC-1 .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-methionine, L-serine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-methionine, a L-serine and a L-arginine.
The molecule <smiles>NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O</smiles> is 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as primary alcohol . It is also related to or classified as polyketide . It is also related to or classified as secondary alcohol . It is also related to or classified as pentol . It is also related to or classified as ureas, primary amino compound.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O</smiles> is a pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite. It is a pyrimidine ribonucleoside 3'-monophosphate and a uridine phosphate. It is a conjugate acid of a 3'-UMP(2-).
The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CNC3=C2C=CC=C3)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion . It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as dipeptide . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CCCCC/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of an (11S,12R)-EET(1-). It is an enantiomer of an (11R,12S)-EET.
The molecule <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>C(C(C(CS)O)O)S</smiles> is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has a role as a reducing agent, a chelator and a human metabolite. It is a dithiol and a 1,4-dimercaptobutane-2,3-diol.
The molecule <smiles>O(C1=CC(O)=C(C=C1)C=O)C</smiles> is 2-Hydroxy-4-methoxybenzaldehyde. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=C(C=CC(=C1)Cl)OCC(=O)O</smiles> is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes.
The molecule <smiles>c1cc2cccc3c4cccc5cccc(c(c1)c23)c45</smiles> is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is also related to or classified as ortho- and peri-fused polycyclic arene, perylenes.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O</smiles> is a tetrapeptide composed of L-arginine, L-threonine and two L-cysteine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-threonine and a L-cysteine.
The molecule <smiles>CCCC(N)C(O)=O</smiles> is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. Its functional parent is valeric acid. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>O=[N+]([O-])NC1=NC=CN1CC2=CN=C(Cl)C=C2</smiles> is imidacloprid-olefin. It has the role of neonicotinoid insectide. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC(S)CCCO</smiles> is an alkanethiol that is octane substituted at positions 1 and 4 by hydroxy and sulfanyl groups respectively. It has the role of flavouring agent. It is also related to or classified as primary alcohol . It is also related to or classified as alkanethiol .
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 40 carbons in total with 7 double bonds. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O</smiles> is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-).
The molecule <smiles>N[C@H](CO)[C@@H](O)C[C@H](O)[C@H](N)[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O</smiles> is the (+)-enantiomer of zwittermicin A. It is a water-soluble natural antibiotic from the fermentation of the soil-borne bacterium Bacillus cereus and shows significant activity against phytopathogenic fungi. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide . It is also related to or classified as peptide antibiotic.
The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)(=O)O</smiles> is A polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 17(R)-HDoHE(1-). It is also related to or classified as (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid .
The molecule <smiles>OC(=O)[C@H]1NCC2=CC=CC=C12</smiles> is A non-proteinogenic alpha-amino acid in which benzene is ortho-fused onto the C-3-C-4 bond of L-proline. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)[O-])[NH3+])O</smiles> is a D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-tyrosine.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)\C=C1OC(=O)C(=C/1O)c1ccc(O)c(CC=C(C)C)c1</smiles> is aspulvinone H. It is a conjugate acid of aspulvinone H(1-). It is also related to or classified as aspulvinone.
The molecule <smiles>[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=[N+]([O-])C(C)(C)C)C(=C1)S(=O)(=O)[O-]</smiles> is disufenton Sodium is a disulfonyl derivative of phenyl-tert-butyl nitrone (PBN), with potential anti-glioma activity. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCC[C@@](C)(C/C=C/[C@@H]1[C@H](CC(=O)[C@H]1CCCCCCC(=O)OC)O)O</smiles> is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16R)-misoprostol.
The molecule <smiles>NC1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A member of the class of pyrimidones that is 5,6-diamino-5-[(4-hydroxyphenyl)methyl]pyrimidine-2,4-dione in which the imino hydrogen at position 6 is replaced by a D-ribityl group. Its functional parent is ribitol. It is also related to or classified as phenols . It is also related to or classified as pyrimidone, primary amino compound.
The molecule <smiles>[Ca++]</smiles> is calcium(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 calcium cation, divalent metal cation.
The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCC2</smiles> is Nocardiopsin C. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[H][C@@]1(CCc2cc(F)ccc2O1)[C@@H](O)CNC[C@H](O)[C@]1([H])CCc2cc(F)ccc2O1</smiles> is A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration. It is also related to or classified as 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] .
The molecule <smiles>O(C1CC(CC(C1)C)(C)C)C(=O)C(C)=C</smiles> is 2-Propenoic acid, 2-methyl-, 3,3,5-trimethylcyclohexyl ester. It is also related to or classified as enoate ester .
The molecule <smiles>C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). It has a role as a cyclooxygenase 1 inhibitor and a plant metabolite. It is a catechin and a polyphenol. It is an enantiomer of a (-)-epicatechin.
The molecule <smiles>C(CCCCCCCCCC(C(=O)[H])O)CCCC</smiles> is A hydroxy fatty aldehyde that is hexadecanal in which one of the hydrogens at position 2 has been replaced by a hydroxy group. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is hexadecanal.  It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as hydroxy fatty aldehyde.
The molecule <smiles>[H]C(=O)C[C@H](C)CCC=C(C)C</smiles> is the (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is also related to or classified as citronellal .
The molecule <smiles>ClC1=C2C3=C4C=5[C@@](OC([C@@]6([C@@]3([C@](C6)(C(C2)=C)[H])[H])[H])(C)C)([C@]7([C@@]([C@@]8([C@](O)([C@@]9%10O[C@@]9([C@@H](O)[C@H](O[C@]%10(CC8)[H])C(C)=C)[H])CC7)C)(C5NC4=C1)C)[H])[H]</smiles> is Penitrem F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N[C@@H](CO)[C@H](O)C[C@@H](O)[C@@H](N)[C@@H](O)[C@H](O)C(=O)N[C@H](CNC(N)=O)C(N)=O</smiles> is the (-)-enantiomer of zwittermicin A. It is also related to or classified as 4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide .
The molecule <smiles>O(C(CC1OC(=O)CCNC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C2N(CCC2)C1=O)C(CC)C)C)C(C)C)C)C)(C)C)C3OC(C(O)C(O)C3O)CO</smiles> is beta-D-Glucosyloxydestruxin B. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@H]([C@H](C1=CC=CC=C1)O)[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium.
The molecule <smiles>C/C=C/C=C/CCCC/C=C/C1=CC(=C(C(=O)O1)CO)OC</smiles> is a prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group. It is a prosolanapyrone and a primary alcohol.
The molecule <smiles>C(=C(/C(=O)O)\\[O-])(\\C(=O)O)/[O-]</smiles> is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid. It derives from a fumarate(2-). It is a conjugate base of a dihydroxyfumaric acid.
The molecule <smiles>O=C1C(SC(=NCCC)N1C=2C=CC=CC2C)=CC3=CC=C(OCC(O)CO)C(Cl)=C3</smiles> is ponesimod is a Sphingosine 1-phosphate Receptor Modulator. The mechanism of action of ponesimod is as a Sphingosine 1-Phosphate Receptor Modulator. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has a role as an epitope.
The molecule <smiles>O1C2C(C(=O)C3=C1C=4CC(OC4C=C3)C(COC5OC(C(O)C(O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6</smiles> is Amorphigenin O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as rotenoid.