mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC(CCCC(N)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid. It has the role of Escherichia coli metabolite. Its functional parent is pimelate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCC\C=C/CCCC\C=C/C\C=C/CCCC(O)=O</smiles> is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 14. It is also related to or classified as fatty acid 20:3 .
The molecule <smiles>C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)O)O</smiles> is 6-C-D-Xylopyranosyl-8-C-L-arabinopyranosylapigenin. Its functional parent is apigenin. It is also related to or classified as C-glycosyl compound, trihydroxyflavone.
The molecule <smiles>S(OC)C(=O)C1=NC(C(SOC)=O)=CC=C1</smiles> is 2,6-di[(methoxythio)carbonyl]pyridine. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C=1(C(=C2C(OC(C=3C=CC(O)=CC3)=CC2=O)=C(C1O)[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O</smiles> is 6-C-L-arabinopyranosyl-8-C-D-xylopyranosylapigenin. Its functional parent is apigenin. It is also related to or classified as C-glycosyl compound, trihydroxyflavone.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CCC(=O)NCCC3=CC=CC=C3</smiles> is 3-[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of diltiazem and hydrogen chloride. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(O)C=C(OC)C=4C3=CC=5OC(C)=CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Rubasperone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=1([C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2OC3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)O)CO)C(=C4C(OC(C=5C=CC(O)=CC5)=CC4=O)=CC1O)O</smiles> is isovitexin 2''-O-rhamnoside. Its functional parent is isovitexin. It is also related to or classified as trihydroxyflavone, flavone C-glycoside.
The molecule <smiles>CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has the role of metabolite. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as phenols . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; it forms part of the core structure of bacterial lipopolysaccharides. It is also related to or classified as disaccharide .
The molecule <smiles>O1[C@H](C(O)(C)C)[C@H](O)[C@@H](O)[C@@]2([C@@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O</smiles> is (2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1</smiles> is an organic thiophosphate  that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 5-phenylisoxazol-3-ol. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5</smiles> is A C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has the role of plant metabolite. Its functional parent is isovitexin. It is also related to or classified as C-glycosyl compound, trihydroxyflavone.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](OC)[C@@H]3[C@H]1CO[C@](C3)(O)C)O</smiles> is 5-methoxydihydrofusarubin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1</smiles> is A monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has the role of apoptosis inhibitor. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as monohydroxyflavanone.
The molecule <smiles>C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C</smiles> is orientin 2''-O-rhamnoside. Its functional parent is orientin. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as flavone C-glycoside.
The molecule <smiles>O=C1OC[C@@H]2C=C[C@@H]3[C@@]([C@H]2C1)(CCC[C@@]3(C(=O)O)C)C</smiles> is Acrostalidic acid. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)C(N=C)=C(C)C)C(N=C)=C(C)C</smiles> is A32390A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](COC(=O)C)C[C@H]2C</smiles> is Tanzawaic acid N. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[Cl-].C[NH3+]</smiles> is the hydrochloride formed from methylamine. It is also related to or classified as hydrochloride, organoammonium salt, one-carbon compound.
The molecule <smiles>[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, steroid lactone, triterpenoid saponin.
The molecule <smiles>ClC1=C(O)C2=C(O)C=3C(=O)C=C(C)OC3C=C2C(C1=O)=O</smiles> is 7-Chlororubrocashmeriquinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=CCCCCCC</smiles> is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has the role of biomarker. It is also related to or classified as n-alkanal . It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as medium-chain fatty aldehyde .
The molecule <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@H](C)[C@H](C(C4C3O)=O)C)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin N. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S1C=2C(=O)NCC=CC=C[C@@H](O)C[C@@H](CC3=NC(C(N[C@H](C1)C(=O)O[C@@H](CC2)C)=O)=CO3)O</smiles> is Griseoviridin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CNC(C)C(=O)c1ccc(C)cc1</smiles> is an aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is propiophenone. It is also related to or classified as amphetamines, secondary amino compound, aromatic ketone.
The molecule <smiles>ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl</smiles> is A cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has the role of antibacterial agent. It has the role of agrochemical. It has the role of antifungal agent. It has the role of GABA-gated chloride channel antagonist. It has the role of persistent organic pollutant. It is also related to or classified as cyclodiene organochlorine insecticide.
The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> is the L-glutamide of 5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of 5,6,7,8-tetrahydrosarcinapterin(4-). It is also related to or classified as tetrahydromethanopterin.
The molecule <smiles>O=C1OC(O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> is CJ-14515. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O</smiles> is A cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has the role of antibacterial drug. It is a conjugate acid of cefamandole(1-). It is also related to or classified as cephalosporin . It is also related to or classified as semisynthetic derivative.
The molecule <smiles>O=C1OC2=C(C=CC(=C2)C3=C(OC(=O)C)C(OC(=O)C)=C(C4=CC=C(OC(=O)C)C=C4)C(=C3O)O)OC1(N(O)C(=O)/C(=N/O)/[C@H](CC)C)[C@H](CC)C</smiles> is Sarcodonin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)CC4OC4(CO)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin N. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C</smiles> is A dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as triterpenoid . It is also related to or classified as sesquiterpene lactone, organic heteroheptacyclic compound.
The molecule <smiles>O=C1OC(NC(=O)CC(C)C)=C(C)C([C@H]2N1CCC2)=O</smiles> is Cyclocarbamide A. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>Oc1cc(on1)-c1ccccc1</smiles> is 5-phenylisoxazol-3-ol. It is also related to or classified as isoxazoles . It is also related to or classified as heteroaryl hydroxy compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
The molecule <smiles>O=C1[C@@]2([C@@H](C=C[C@H]3[C@H]2CC[C@H](C3)C)[C@H](O)O[C@@H]1CO)C</smiles> is 2-deoxy-4alpha-hydroxyoblongolide X. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C</smiles> is A hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids. It is also related to or classified as sesterterpene .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is deoxycholate. It has the role of human metabolite. It is also related to or classified as cholanic acid anion, bile acid anion.
The molecule <smiles>O=C1OC=2C(=O)C3=C(O)C=CC=C3C(C2C4=C1C=C(C)C=C4OC)=O</smiles> is WS-5995 A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H](C(=O)CC6)C)CC5)C)C)[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@H]([C@@H](O[C@@H]9O[C@H](C(=O)CC9)C)CC8)C)[C@@H](C7)O)C</smiles> is Grincamycin E. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC(C[C@H]1CC(=O)C)=O)C)C)CC(C)C</smiles> is Aspochalasin N. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>O=C(/C=C/C1=CC2=C(NC=C2CCO)C=C1)C</smiles> is (3E)-4-[3-(2-hydroxyethyl)-1H-indol-5-yl]but-3-en-2-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC([C@H]8[C@@H](C7=CC6C5C[C@@H]4CC3)O)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(=O)c1ccc(C)cc1</smiles> is an aromatic ketone that is propiophenone bearing a methyl group at C-4. Its functional parent is propiophenone. It is also related to or classified as aromatic ketone.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(O)C=C2C(=O)C=4C1=C(O)C(=CC4)C5OC(C(OC6OC(C(O)C(C6)OC)C)C(C5)(N(C)C)C)C)=O)C7(OC7C)C</smiles> is Altromycin I. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>O=C(O)CCCCCCCCCCC[C@@H]1O[C@H]1C(=O)C</smiles> is YM-47515 degradation product. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> is A cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side-groups. It has the role of antibacterial drug. It has the role of prodrug. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C1N2[C@@H]([C@@H](O)C[C@H]2C/C=C/C=C/CCC)[C@H]3[C@@H]1C=CC=C([C@H]4[C@H](O)[C@H](O)C=C[C@@H]4C=C3C)C</smiles> is Heronamide A. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C=4C=CC(=C(C4)OC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis. It is also related to or classified as benzoyl-CoAs.
The molecule <smiles>COc1cc(cc(O)c1O)C([O-])=O</smiles> is A member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid. Its functional parent is gallate. It is also related to or classified as benzoates.
The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(C)OC(C6C5O)=O)C</smiles> is Pigmentosin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC(C=4C=CC(=C(C4)OC)O)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a potential intermediate in vanillate synthesis. Its functional parent is vanilloylacetic acid. It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(=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)C=CC(O)=O</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. Its functional parent is coenzyme A. It is also related to or classified as multi-methyl-branched fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the 4-O-methyl derivative of alpha-L-rhamnopyranose. Its functional parent is alpha-L-rhamnopyranose. It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the branched decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages. It is also related to or classified as amino oligosaccharide.
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1[C@](O)(C=C[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid K. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>OCc1cc(=O)c(O)co1</smiles> is A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of NF-kappaB inhibitor. It has the role of Aspergillus metabolite. It has the role of skin lightening agent. It has the role of EC 1.10.3.1 (catechol oxidase) inhibitor. It has the role of EC 1.10.3.2 (laccase) inhibitor. It has the role of EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor. It has the role of EC 1.4.3.3 (D-amino-acid oxidase) inhibitor.  It is also related to or classified as primary alcohol . It is also related to or classified as enol . It is also related to or classified as 4-pyranones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
The molecule <smiles>O=C1N(C(=O)C(CC2=CC=CC=C2)C(N(C1C(C)C)C)=O)C</smiles> is Terretrione B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1</smiles> is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. Its functional parent is abacavir. It is also related to or classified as azaheterocycle sulfate salt.
The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCCCCCCC(=O)O)O</smiles> is Phlebiachrysoic acid D. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@@]12\C=C\C[C@H](C)CCC[C@@H](O)\C=C\C(=O)O[C@]11C(=O)N[C@@H](Cc3ccccc3)[C@]1([H])[C@H](C)C(=C)[C@H]2O</smiles> is an organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments. It has the role of metabolite. It has the role of mycotoxin. It has the role of platelet aggregation inhibitor. It has the role of actin polymerisation inhibitor.  It is also related to or classified as lactam . It is also related to or classified as lactone . It is also related to or classified as cytochalasin, organic heterotricyclic compound.
The molecule <smiles>CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O</smiles> is A monosaccharide derivative that is the 2,4-di-O-methyl derivative of alpha-L-fucopyranose. Its functional parent is alpha-L-fucose. It is also related to or classified as monosaccharide derivative.
The molecule <smiles>O=C(OCCC1=CC=C(OCC=C(C)C)C=C1)C</smiles> is Etrogol acetate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3[C@H](O)[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> is Antascomicin B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C(CCNC(CCC=1C=CC(=C(C1)O)O)=O)CNCCCNC(CCC=2C=CC(=C(C2)O)O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of plant metabolite. Its functional parent is spermidine. Its functional parent is 3-(3,4-dihydroxyphenyl)propanoic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as catechols . It is also related to or classified as secondary amino compound.