mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4' 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an antioxidant, an anti-inflammatory agent and an apoptosis inducer. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-).
The molecule <smiles>CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1</smiles> is A bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. It has the role of endocrine disruptor. It has the role of xenobiotic. It has the role of xenoestrogen. It has the role of environmental contaminant. It is also related to or classified as bisphenol.
The molecule <smiles>CCCCCCCCCC[C@@H](C(=O)O)O</smiles> is the (S)-enantiomer of 2-hydroxylauric acid. It is a 2-hydroxydodecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxylauric acid.
The molecule <smiles>CC1=C[C@@H]([C@](CC1)(C)/C=C/C2=C(C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C5=C(C=CC(=C5)C6=COC7=CC(=CC(=C7C6=O)O)O)O</smiles> is a hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has a role as a plant metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor.
The molecule <smiles>CCCCC\C=C\C=C1\C=C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin D derivative that is prostaglandin D2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). Its functional parent is prostaglandin D2. It is also related to or classified as prostaglandins D .
The molecule <smiles>CO[C@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2OC)O)O)CO)CO)O</smiles> is a disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. It derives from an alpha-mannobiose.
The molecule <smiles>C1(=CC(=C(O)C=C1)OC)[C@H](C[NH3+])O</smiles> is conjugate acid of L-normetanephrine; major microspecies at pH 7.3. It is a conjugate acid of L-Normetanephrine. It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2CC(C(=O)O)N</smiles> is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound.
The molecule <smiles>CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is (2R,3S)-3-isopropylmalate(2-). It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 3-isopropylmalate(2-) . It is also related to or classified as 2-hydroxydicarboxylate(2-) .
The molecule <smiles>C1=NC2=C(NC(=O)NC2=O)N=N1</smiles> is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.
The molecule <smiles>CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. Its functional parent is arachidonic acid. Its functional parent is icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of 19-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F</smiles> is a hydrazone that is hydrazonomalononitrile in which one of the hydrazine hydrogens is substituted by a p-trifluoromethoxyphenyl group. It has a role as an ionophore and an ATP synthase inhibitor. It is a hydrazone, a nitrile, an organofluorine compound and an aromatic ether. It derives from a hydrazonomalononitrile.
The molecule <smiles>CC(C(=O)[O-])C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is a conjugate base of an O-methylmalonylcarnitine.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[NH3+])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is a conjugate base of a D-glucosaminic acid 6-phosphate.
The molecule <smiles>C1=CC(=CC=C1C2=CC=C(C=C2)O)O</smiles> is a member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It derives from a hydride of a biphenyl.
The molecule <smiles>Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1</smiles> is A hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has the role of prodrug. It has the role of dopamine agonist. It is also related to or classified as hydrobromide .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has a role as an epitope.
The molecule <smiles>C1C[C@H](C[NH2+]C1)C(=O)N</smiles> is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of a (R)-nipecotamide.
The molecule <smiles>[C@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]</smiles> is A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (S)-configuration. It is also related to or classified as methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate .
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[C@H]3[C@@H]([C@H](C[C@H](O3)CO)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose residue is 4-dehydroxylated and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
The molecule <smiles>CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has the role of human metabolite. It is a conjugate acid of 13,14-dihydro-15-oxolipoxin A4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as icosanoid . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid, trienoic fatty acid.
The molecule <smiles>C/C=C(\\C)/C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C</smiles> is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>C[C@@H]1[C@H](C[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](O[C@H]([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)OC)CO)NC(=O)C)O)O</smiles> is a branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position. It has a role as an epitope.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)C</smiles> is a 3-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-). It is an enantiomer of a sn-1-O-(geranylgeranyl)glycerol 3-phosphate.
The molecule <smiles>CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)- and (6R)- -hydroxy groups as well as a 15-oxo group and (7E)- (9E)-, (11Z)- and (13E)-double bonds. It is a conjugate acid of 15-oxolipoxin A4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid, lipoxin.
The molecule <smiles>CC(=O)N[C@@H](CSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-acetyl-S-(2-succino)-L-cysteine.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1</smiles> is A steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has the role of cholinergic antagonist. It has the role of nicotinic antagonist. It has the role of muscle relaxant. It is also related to or classified as acetate ester . It is also related to or classified as steroid ester.
The molecule <smiles>[C@@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]</smiles> is A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (R)-configuration. It is also related to or classified as methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate .
The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C</smiles> is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a seneciphylline.
The molecule <smiles>CCCCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (14R)- and (15R)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, lipoxin.
The molecule <smiles>CC(CC(=O)O)N</smiles> is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.
The molecule <smiles>CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monochlorobenzenes and a member of monofluorobenzenes. It derives from a pyraflufen.
The molecule <smiles>C(CCCCCC)CC(C(=O)[O-])O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 17 via a glycosidic linkage. It is a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-glucosiduronate.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O</smiles> is a 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antioxidant, an anti-inflammatory agent, a metabolite and a plant metabolite. It is a 3'-hydroxyflavonoid, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a fisetin(1-).
The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (6S)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has the role of metabolite.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, lipoxin.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O)O</smiles> is the 2-caffeoyl derivative of isocitric acid. It derives from an isocitric acid. It is a conjugate acid of a 2-caffeoylisocitrate(3-).
The molecule <smiles>C[C@@]12CCCC([C@H]3[C@@H]1[C@@H](C[C@@]2([C@@H]3O)C)O)(C)C</smiles> is a sesquiterpenoid fungal metabolite isolated from Fusarium culmorum. It has a role as a fungal metabolite and a mycotoxin. It is a sesquiterpenoid, a diol, a carbotricyclic compound and a secondary alcohol.
The molecule <smiles>C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC(O)=O)=O</smiles> is A bile acid glycine conjugate having hyocholic acid as the bile acid component. It has the role of human metabolite. Its functional parent is hyocholic acid. It is a conjugate acid of glycohyocholate. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a prostaglandins A. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin A2(1-).
The molecule <smiles>Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has the role of dopamine agonist. It is also related to or classified as catechols . It is also related to or classified as benzazepine . It is also related to or classified as tertiary amino compound.
The molecule <smiles>C(C/C(=C/C(=O)[O-])/C(=O)[O-])CC(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-dihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-dihomoaconitic acid.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetyl-beta-D-muramic acid. Its functional parent is beta-muramic acid. It is a conjugate acid of N-acetyl-beta-muramate(1-). It is also related to or classified as N-acetyl-D-muramic acid .
The molecule <smiles>CCCCC=O</smiles> is A saturated fatty aldehyde composed from five carbons in a straight chain. It has the role of plant metabolite. It is also related to or classified as saturated fatty aldehyde .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OO2)OO</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=C4C(=NN3)C(=NC=N4)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate derived from formycin A. It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide, a C-glycosyl compound and a pyrazolopyrimidine. It derives from a formycin A.
The molecule <smiles>Oc1cc2CC[NH+](CC=C)CC(c3ccccc3)c2cc1O</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is a conjugate acid of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>OC(C(O)CC([H])=O)CO</smiles> is A hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is also related to or classified as deoxypentose .  It is also related to or classified as hydroxyaldehyde . It is also related to or classified as triol.
The molecule <smiles>C1=CNN=C1</smiles> is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.
The molecule <smiles>CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NOC(C4)C5=C(C=CC=C5F)F)C(F)(F)F</smiles> is an N-acylpiperidine that is N-acetyl 4-(1,3-thiazol-2-yl)piperidine in which the thiazole ring is substituted at position 4 by a 5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl group and in which one of the hydrogens of the acetyl group is replaced by a 5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl group. It is a N-acylpiperidine, a member of 1,3-thiazoles, a member of pyrazoles, an organofluorine compound, an isoxazoline and a tertiary carboxamide.
The molecule <smiles>CCCCC[C@H](O)[C@H](SC[C@H](N)C(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has the role of metabolite. Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid.  It is also related to or classified as leukotriene . It is also related to or classified as eoxin.
The molecule <smiles>CC1C(C(C(C(O1)OC2=CC(=C(C=C2)NC(=O)C3=C(N=CC=C3)Cl)C4=CC=C(C=C4)Cl)C(=O)O)O)O</smiles> is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol. It derives from a ddTTP and an ethanol.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3. It is a conjugate base of an adenosine 5'-(hexahydrogen pentaphosphate).
The molecule <smiles>CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A leukotriene that is the 14R-(S-cysteinylglycyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has the role of metabolite. Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid.  It is also related to or classified as leukotriene . It is also related to or classified as eoxin.
The molecule <smiles>CC(=CCCC(C)(C=C)C1=C(C2=C(C=C(C=C2O)O)C(=O)C1=O)O)C</smiles> is a hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has a role as a bacterial xenobiotic metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 3-linalylflaviolin-2-olate.
The molecule <smiles>C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetic acid. It is a conjugate acid of a pentetate(2-).
The molecule <smiles>NCCCC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid; the L-isomer of lysine. It has the role of micronutrient. It has the role of anticonvulsant. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of L-lysinate.  It is also related to or classified as lysine . It is also related to or classified as L-alpha-amino acid . It is also related to or classified as aspartate family amino acid, proteinogenic amino acid.
The molecule <smiles>CC1=CC(=C(C(=C1C(=O)O)O)C)O</smiles> is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.