mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](C[C@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-daunosamine as the sugar component. It has the role of bacterial metabolite. Its functional parent is daunosamine. It is a conjugate acid of dTDP-beta-L-daunosamine(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CC(C)CCC[C@](C)([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O</smiles> is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>NCCC[C@H](N)C(O)=O</smiles> is an optically active form of ornithine having L-configuration. It has the role of hepatoprotective agent. It has the role of mouse metabolite. It has the role of algal metabolite. It is a conjugate acid of L-ornithinate. It is also related to or classified as ornithine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C=1C=C(C=CC1O)CC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCC(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has a role as an antifungal drug and a food preservative. It contains a propionate.
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](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@]%10(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino oligosaccharide that is a branched undecasaccharide derivative in which two linear pentasaccharide branches, each formed from alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C[C@@H](O)C[NH3+]</smiles> is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of (2R)-1-aminopropan-2-ol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is a monocarboxylic acid anion, an anionic ganglioside and a N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-). It is a conjugate base of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine.
The molecule <smiles>CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])[NH3+])C</smiles> is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is a tautomer of a discadenine.
The molecule <smiles>C=12C(=CC=CC1)C(=C(S2)C(N(CC=3C=CC=C(C3)C=4C=CN=CC4)[C@H]5CC[C@@H](CC5)NC)=O)Cl</smiles> is A member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo)  receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has the role of SMO receptor agonist. It is also related to or classified as tertiary carboxamide . It is also related to or classified as organochlorine compound . It is also related to or classified as phenylpyridine, 1-benzothiophenes, secondary amino compound, biaryl.
The molecule <smiles>C(C(=O)O)N(CC(=O)O)CC(=O)O</smiles> is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[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](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of an N-acetyl-alpha-D-galactosamine residue to which are linked via (1->3) and (1->6) linkages two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative and a quercetin O-glycoside.
The molecule <smiles>CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is the L-enantiomer of an O-octanoylcarnitine. It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as medium-chain fatty acyl-L-carnitine . It is also related to or classified as O-octanoylcarnitine .
The molecule <smiles>C(CCCCCCCC)CC[C@@H](CC(=O)[O-])O</smiles> is A (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@]4([C@@H](C2)O4)[C@@]5([C@@](CC3)([C@@](CC5)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C)C)[H])C)[H])(C)C)O</smiles> is 7,8-epoxymelianol.  It is also related to or classified as epoxide . It is also related to or classified as tetracyclic triterpenoid, organic heteroheptacyclic compound.
The molecule <smiles>NC(=O)Nc1[nH]c(=O)[nH]c1O</smiles> is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. Its functional parent is hydantoin. It is also related to or classified as ureas, imidazolidinone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
The molecule <smiles>C(CCCCCCCCCC)CCCCC(OP([O-])(=O)[O-])=O</smiles> is an acyl monophosphate(2-) in which the acyl group is specified as hexadecanoyl (palmitoyl), major species at pH 7.3. It is also related to or classified as acyl monophosphate(2-) .
The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a L-idonate and a L-gulonate. It is a conjugate base of a 2-dehydro-L-idonic acid.
The molecule <smiles>O1C(C2C(C(OC2)C3=CC(OC)=C(O)C(OC)=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C(OC)=C4</smiles> is (+)-7-epi-Syringaresinol 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[C@H]1CC=C2[C@H]1C[C@@H](CC[C@@]2(C)OO)C(=C)C</smiles> is a guaiane sesquiterpenoid that is guaia-1,11-diene substituted by a alpha-hydroperoxy group at position 10. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a peroxol and a guaiane sesquiterpenoid.
The molecule <smiles>C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of uridine 5'-monophosphate. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a N-glycosyl-1,2,4-triazine and a nucleoside monophosphate analogue. It derives from a 6-azauridine. It is a conjugate acid of a 6-azauridine 5'-monophosphate(2-).
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of hainanic acid A resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion, steroid acid anion.
The molecule <smiles>C(CCCNC=1C2=CC=CC=C2N=C3CCCCC31)CCCNC=4C5=CC=CC=C5N=C6CCCCC64</smiles> is A secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of neuroprotective agent. It has the role of apoptosis inhibitor. Its functional parent is tacrine. It is also related to or classified as secondary amino compound.
The molecule <smiles>COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate . It is also related to or classified as D-alanine derivative, acylamino acid fungicide, anilide fungicide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[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](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a (1->3), (1->4), (1->6) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues, with the N-acetyl-alpha-D-galactosamine residue also carrying a beta-D-galactose residue via a (1->3) linkage. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-octadecenoyloxy]octadecanoate.
The molecule <smiles>C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)O)=O</smiles> is A carbocyclic fatty acid that is cyclopent-2-en-1-one which has been substituted at positions 4 and 5 by 5-carboxypentyl and (2ZZ)-pent-2-en-1-yl groups, respectively (the S,S stereoisomer). It is an intermediate in the synthesis of jasmonic acid from hexadecatrienoic acid. It is a conjugate acid of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate.   It is also related to or classified as enone . It is also related to or classified as polyunsaturated fatty acid, carbocyclic fatty acid, oxo fatty acid.
The molecule <smiles>N[C@H](C[SeH])C([O-])=O</smiles> is D-selenocysteinate(1-). It is a conjugate acid of D-selenocysteinate(2-). It is also related to or classified as selenocysteinate(1-) .
The molecule <smiles>C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O</smiles> is a carboxyalkyl phosphate and a carboxyalkanesulfonic acid. It derives from a rac-lactic acid. It is a conjugate acid of a (2R)-2-O-phosphonato-3-sulfonatolactate(4-).
The molecule <smiles>OC(=O)CCC#CCC#CCC#CCC#CCC#CCC#CCC</smiles> is 4,7,10,13,16,19-Docosahexaynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of heptacenes.
The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3.  It is also related to or classified as fatty acyl-CoA(4-) . It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI</smiles> is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO</smiles> is Cyanidin 3-caffeoyl sophoroside-5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O</smiles> is a polycyclic cage that is the methyl ester derivative of platensimycin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platensimycin A1.
The molecule <smiles>C=1C([C@@H](C/C=C\CC)[C@H](C1)CCCCCC(=O)[O-])=O</smiles> is an oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. The major species at pH 7.3. It is also related to or classified as Jasmonate derivatives, oxo monocarboxylic acid anion.
The molecule <smiles>CC(C)C(C)C(O)=O</smiles> is A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers. It is also related to or classified as dimethylbutyric acid.
The molecule <smiles>C=1C(=CC=CC1)S</smiles> is A thiol in which the sulfanyl group is attached to a phenyl group. It is also related to or classified as aryl thiol .
The molecule <smiles>CC(C)[C@H](C)C(O)=O</smiles> is the (S)-enantiomer of 2,3-dimethylbutyric acid. It is also related to or classified as 2,3-dimethylbutyric acid .
The molecule <smiles>C([S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C(O)=O</smiles> is A sulfonium compound that is S-adenosyl-L-methionine in which one of the methyl hydrogens has been replaced by a carboxy group. It has the role of Escherichia coli metabolite. Its functional parent is S-adenosyl-L-methionine. It is a conjugate acid of S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion. It is also related to or classified as organic cation, sulfonium compound.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO</smiles> is the straight-chain keto form of D-tagatose. It is also related to or classified as D-tagatose .
The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> is A vinca alkaloid cation that is the conjugate acid of 17-O-deacetylvindoline. It is a conjugate acid of 17-O-deacetylvindoline. It is also related to or classified as vinca alkaloid cation.
The molecule <smiles>COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl</smiles> is dimethylvinphos. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor.  It is also related to or classified as dichlorobenzene . It is also related to or classified as dialkyl phosphate, organophosphate insecticide.
The molecule <smiles>C1=CC(=CC(=C1O)O)C(C[NH3+])O</smiles> is noradrenaline(1+). It is a conjugate acid of noradrenaline. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C(N)(=O)C(O)C1=CC=CC=C1</smiles> is A monocarboxylic acid amide that is phenylacetamide in which one of the benzylic hydrogens has been replaced by a hydroxy group. Its functional parent is phenylacetic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as secondary alcohol . It is also related to or classified as benzyl alcohols.
The molecule <smiles>[O-]C(=O)C([NH2+]C)(C)C</smiles> is the conjugate base of N-methylaminoisobutyric acid obtained from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\C=C\C(=O)O[C@@H](C)CCC\C=C\2</smiles> is A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity. It has the role of Penicillium metabolite. It is also related to or classified as macrolide antibiotic.
The molecule <smiles>OP([O-])([O-])=O</smiles> is A phosphate ion that is the conjugate base of dihydrogenphosphate. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of phosphate(3-). It is also related to or classified as phosphate ion, divalent inorganic anion.
The molecule <smiles>CCC=S=O</smiles> is A thiocarbonyl compound that is propanethial in which the sulfur atom carries an oxo group. It is a lachrymatory factor found in onions. It has the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as thiocarbonyl compound.
The molecule <smiles>Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O</smiles> is A member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has the role of cardiovascular drug. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It has the role of serotonergic antagonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as piperidines, quinazolines, aromatic ketone.
The molecule <smiles>CCC(C)(C)C(O)=O</smiles> is A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has the role of metabolite. It is also related to or classified as dimethylbutyric acid.
The molecule <smiles>CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1</smiles> is lapatinib. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. Its functional parent is monofluorobenzene.  It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as furans, quinazolines.
The molecule <smiles>CC(C)[C@@H](C)C(O)=O</smiles> is the (R)-enantiomer of 2,3-butyric acid. It is also related to or classified as 2,3-dimethylbutyric acid .
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1CCC(=O)O1</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane. It has the role of flavouring agent. It has the role of human xenobiotic metabolite. It is also related to or classified as butan-4-olide.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of  D-glucose. Its functional parent is sphingosine. It is also related to or classified as D-glucoside .
The molecule <smiles>Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1</smiles> is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has the role of diagnostic agent. It has the role of beta-adrenergic agonist. It has the role of alpha-adrenergic agonist. It has the role of antiglaucoma drug. It has the role of ophthalmology drug. It is also related to or classified as dichlorobenzene . It is also related to or classified as guanidines, imidazolines.
The molecule <smiles>C1=CC(=CC=C1O)CCNC(CCCCC)=O</smiles> is N-hexanoyltyramine. Its functional parent is tyramine. It is also related to or classified as tyramines.
The molecule <smiles>CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O</smiles> is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is also related to or classified as HPODE(1-).
The molecule <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O</smiles> is conjugate acid of (7S)-salutaridinol. It is a conjugate acid of (7S)-salutaridinol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[C@@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O</smiles> is A N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has the role of mouse metabolite. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>COP(=S)(OC)Oc1ccc(cc1)C#N</smiles> is cyanophos. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-cyanophenol. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.