mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that is 2'-deoxycytidine 5'-diphosphate (CDP) substituted by a hydroxymethyl group at position 5. It derives from a CDP.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. It is a hexahydroxyflavanone, a 3',5'-dihydroxyflavanone, a secondary alpha-hydroxy ketone, a member of 4'-hydroxyflavanones and a member of dihydroflavonols. It derives from a myricetin.
The molecule <smiles>[C@H](C([O-])=O)(C=O)C</smiles> is 2-methyl-3-oxopropanoate with R configuration at the chiral centre; major microspecies at pH 7.3. It is also related to or classified as 2-methyl-3-oxopropanoate .
The molecule <smiles>C#[O+]</smiles> is conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3. It is a conjugate acid of carbon monoxide. It is also related to or classified as organic cation.
The molecule <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has the role of fundamental metabolite. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of two guanosine, two adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-C-C-C.
The molecule <smiles>FC(F)OC(F)C(F)(F)F</smiles> is desflurane. It has the role of inhalation anaesthetic. Its functional parent is methoxyethane. It is also related to or classified as organofluorine compound .
The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is A gluconic acid having L-configuration. It is also related to or classified as gluconic acid.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Cerotic acid(d3). It is also related to or classified as very long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>OC(=O)C(NC)(C)C</smiles> is A non-proteinogenic alpha-amino acid that is isobutyric acid in which the alpha-hydrogen has been replaced by a methylamino group. It has the role of human urinary metabolite. Its functional parent is isobutyric acid. It is also related to or classified as alanine derivative, secondary amino compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>OCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has the role of bacterial xenobiotic metabolite. Its functional parent is hexanoic acid. It is a conjugate acid of 6-hydroxyhexanoate. It is also related to or classified as omega-hydroxy-medium-chain fatty acid . It is also related to or classified as 6-hydroxy monocarboxylic acid, straight-chain fatty acid.
The molecule <smiles>C[C@@H](CO)C([O-])=O</smiles> is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>O(C=1C(OC)=CC=CC1)C(=O)CC2=CC=CC=C2</smiles> is Guaicyl phenylacetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N</smiles> is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.
The molecule <smiles>C=1N(C(N=C(C1C)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O</smiles> is A TDP-sugar having alpha-D-glucose as the sugar component. It is a conjugate acid of TDP-alpha-D-glucose(2-). It is also related to or classified as TDP-sugar.
The molecule <smiles>C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has the role of drug metabolite. Its functional parent is paracetamol. It is a conjugate acid of 2-methoxyacetaminophen glucuronide(1-). It is also related to or classified as beta-D-glucosiduronic acid, acetamides, monomethoxybenzene.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(CCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C(\[C@H]([C@]1([C@H](/C=C/CCC[C@H](C)O)C[C@@H](C1)O)[H])O)=C/C(=O)O</smiles> is A semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. Its functional parent is brefeldin A. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as triol, alicyclic compound, 4-hydroxy monocarboxylic acid, semisynthetic derivative, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(OP([O-])([O-])=O)CC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>N([O])(S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+]</smiles> is potassium nitrosodisulfonate. Its functional parent is organosulfonate oxoanion. It is also related to or classified as potassium salt, aminoxyls.
The molecule <smiles>[C@H](C([O-])=O)(CO)C</smiles> is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is also related to or classified as 3-hydroxyisobutyrate .
The molecule <smiles>CC(C)OC(=O)C=C(C)O</smiles> is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. Its functional parent is propan-2-ol. Its functional parent is 3-hydroxybut-2-enoic acid. It is also related to or classified as isopropyl ester .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)N</smiles> is anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a conjugate acid of a Reactive Blue 5(3-).
The molecule <smiles>S(CC(C)C(O)=O)CC(N)C(O)=O</smiles> is (2R,2'S)-Isobuteine. It is also related to or classified as organic sulfide . It is also related to or classified as cysteine derivative, dicarboxylic acid.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a linear trisaccharide consisting of alpha-KDN, beta-D-galactose and D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope.
The molecule <smiles>NC1=NC2=NC=C(N=C2C(=O)N1)[C@@H](O)[C@H](O)CO</smiles> is A neopterin that has 1R,2R-configuration. It has the role of eukaryotic metabolite. It is also related to or classified as neopterin .
The molecule <smiles>[C@H]1(OP(=O)([O-])O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)[NH3+])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A beta-L-Ara4N-lipid A(2-) that is obtained from E. coli. Its functional parent is lipid A(4-) (E. coli). It is also related to or classified as beta-L-Ara4N-lipid A(2-) .
The molecule <smiles>C(=C\CO)(\CCC=C(C)C)/C</smiles> is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has the role of volatile oil component. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as 3,7-dimethylocta-2,6-dien-1-ol .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)[O-]</smiles> is a dioxo monocarboxylic acid anion that is the conjugate base of 1,4-naphthoquinone-2-carboxylic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1,4-naphthoquinone-2-carboxylic acid.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1c(O)c(O)ccc21</smiles> is A 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. It has the role of metabolite. Its functional parent is 17beta-estradiol. It is also related to or classified as 4-hydroxy steroid.
The molecule <smiles>[He+]</smiles> is helium(.1+). It is also related to or classified as monoatomic helium, inorganic radical cation.
The molecule <smiles>[C@H]1(OP(=O)(O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)N)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A beta-L-Ara4N-lipid A that is isolated from E. coli. It has the role of Escherichia coli metabolite. Its functional parent is lipid A (E. coli). It is a conjugate acid of beta-L-Ara4N-lipid A(2-) (E. coli). It is also related to or classified as beta-L-Ara4N-lipid A . It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)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 oscr#15. It derives from an oscr#15. It is a conjugate acid of an oscr#15-CoA(4-).
The molecule <smiles>OC(=O)CCCC#CCC#CCC#CCC#CCCCCCCC</smiles> is 5,8,11,14-Docosatetraynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(=C\COC(C)=O)(\CCC=C(C)C)/C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has the role of volatile oil component. It has the role of fragrance. It has the role of plant metabolite. Its functional parent is nerol.  It is also related to or classified as acetate ester . It is also related to or classified as monoterpenoid, olefinic compound.
The molecule <smiles>[H][C@]12CCC(C)=C[C@@](CC[C@H]1C)(C(C)C)[C@@H]2O</smiles> is koidzumiol. It has the role of plant metabolite. It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>C(CC=O)CC(C(=O)O)N</smiles> is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion.
The molecule <smiles>O=CC(CCCCCCCCC)C</smiles> is 2-methyl-Undecanal. It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as 2-methyl-branched fatty aldehyde .
The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C</smiles> is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. Its functional parent is ursodeoxycholic acid. It is a conjugate acid of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate.  It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as oxo-5beta-cholanic acid, 12-oxo steroid.
The molecule <smiles>S1C(NC(SC1C)C)C</smiles> is Thialdine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O(C(=O)C(C)C)C1=CC=C(C=C1)C</smiles> is p-Tolyl isobutyrate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C(CCN)C[C@@H](CC(=O)O)N</smiles> is a diamino acid that is heptanoic acid substituted by amino groups at positions 3 and 7 respectively (the 3S stereoisomer). It is a beta-amino acid and a diamino acid. It derives from a heptanoic acid.
The molecule <smiles>[C@H]1(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A lipid A(4-) obtained by deprotonation of the four phosphate OH groups of the lipid A obtained from E. coli; major species at pH 7.3. It is also related to or classified as a lipid A(4-) . It is also related to or classified as lipid A(4-) .
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
The molecule <smiles>CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl</smiles> is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has the role of insecticide. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 2,4-dichlorophenol. It is also related to or classified as dichlorobenzene . It is also related to or classified as organosulfur compound, organic thiophosphate.
The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)CC</smiles> is 1-Phenylethyl propanoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. It is a pyridine nucleotide, a nucleoside 5'-monophosphate and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-).
The molecule <smiles>O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. Its functional parent is (-)-quinic acid. It is a conjugate acid of 1,3-dicaffeoylquinate.  It is also related to or classified as alkyl caffeate ester . It is also related to or classified as quinic acid.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of cholic acid 7-sulfate; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C</smiles> is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is a conjugate acid of 7beta-hydroxy-3,12-dioxo-5beta-cholanate. It is also related to or classified as 3-oxo-5beta-steroid .  It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as oxo-5beta-cholanic acid, 12-oxo steroid.
The molecule <smiles>CNC(=N)NCCC[C@H](N)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N(omega)-methyl-L-arginine. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(OP([O-])([O-])=O)CCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the glycolipid moiety of the lipopolysaccharide produced by E. coli. It has the role of Escherichia coli metabolite. It is a conjugate acid of lipid A(4-) (E. coli). It is also related to or classified as lipid A . It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(=O)OC)NC(=O)OCC1=CC=CC=C1</smiles> is a tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has a role as an apoptosis inhibitor, an EC 3.4.22.56 (caspase-3) inhibitor and a neuroprotective agent.
The molecule <smiles>C(C/C=C/COC(C)=O)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has the role of flavouring agent. It has the role of plant metabolite. Its functional parent is (E)-hex-2-en-1-ol. It is also related to or classified as acetate ester . It is also related to or classified as olefinic compound.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is perfluorotripropylamine. It has the role of blood substitute. Its functional parent is tripropylamine. It is also related to or classified as organofluorine compound .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by removal of two protons from the phosphate group of adenosine 2'-phosphate; major species at pH 7.3. It is also related to or classified as ribonucleoside 2'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]</smiles> is a dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dibutyldithiocarbamate and a zinc(2+). It derives from a dibutyldithiocarbamic acid.
The molecule <smiles>[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O</smiles> is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has the role of gastrointestinal drug. It is a conjugate acid of 3,7,12-trioxo-5beta-cholan-24-oate. It is also related to or classified as 3-oxo-5beta-steroid .  It is also related to or classified as 7-oxo steroid . It is also related to or classified as oxo-5beta-cholanic acid, 12-oxo steroid.
The molecule <smiles>OC(C(CO)(C)C)C(=O)NCCC(=O)N</smiles> is Pantothenamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(OCC1C)(CC(OCC)=O)C</smiles> is cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate. It is also related to or classified as fatty acid ester .
The molecule <smiles>C=1C(=CC(=C(C1O)O)O)CC2CCC(O2)=O</smiles> is A butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3,4,5-trihydroxyphenyl group. It has the role of human urinary metabolite. Its functional parent is gamma-valerolactone. It is also related to or classified as benzenetriol, butan-4-olide.
The molecule <smiles>O(C(=O)C(NC(OCC#C)=O)C)CC#C</smiles> is D-Alanine, N-propargyloxycarbonyl-, propargyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F</smiles> is an acyclic carboxylic anhydride that is perfluorinated butyric anhydride. It is used as a derivatising reagent for gas chromatographic analyses. It has a role as a chromatographic reagent. It is an organofluorine compound and an acyclic carboxylic anhydride. It derives from a butyric acid.
The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of protochlorophyllide, arising from deprotonation of the carboxy group. It is a conjugate acid of protochlorophyllide(2-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has the role of EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It has the role of human urinary metabolite. It is a conjugate acid of ursocholate.    It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as C24-steroid, trihydroxy-5beta-cholanic acid, bile acid, 12alpha-hydroxy steroid.
The molecule <smiles>OS(=O)(=O)Nc1ccccc1</smiles> is A sulfamic acid having a phenyl group attached to nitrogen. Its functional parent is aniline. It is a conjugate acid of benzenamine sulfate(1-). It is also related to or classified as sulfamic acids.
The molecule <smiles>S(C(=S)NCC1(O)C=2C(NC1=O)=CC=CC2)C</smiles> is (-)-Dioxibrassinin. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[3He++]</smiles> is nucleus of the (3)He atom. It is also related to or classified as atomic nucleus . It is also related to or classified as helium(2+) .
The molecule <smiles>C(C=1C=C(C(=CC1)O)OS(O)(=O)=O)C2CCC(O2)=O</smiles> is A butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has the role of human urinary metabolite. Its functional parent is gamma-valerolactone.  It is also related to or classified as phenols . It is also related to or classified as butan-4-olide, aryl sulfate.