mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=COC=C5C2)C</smiles> is Graphiumin E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCC(O)CC</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 3. It has the role of rat metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as nonanol.
The molecule <smiles>[O-][Mn]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from manganic acid. It is also related to or classified as manganese oxoanion, divalent inorganic anion.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C(O)=O</smiles> is A steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17. Its functional parent is 5alpha-androstane-3alpha,17beta-diol. It is a conjugate acid of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C(Cl)=C(O)C=C5C)C=C1OC)=O</smiles> is Naphthacemycin A7. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C(C(C=C)(C)C)C=CC6C5C4)C)C</smiles> is Sulpinine B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C=CC4)C)C)=O</smiles> is (1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)O</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of glutamic acid. Its functional parent is indole-3-acetic acid. It is a conjugate acid of N-(indole-3-acetyl)glutamate(2-). It is also related to or classified as N-acylglutamic acid, indoleacetic acid amide conjugate.
The molecule <smiles>O(C1=CC(=C(O)C=C1)CO)CC2=C(O)C=CC(=C2)O</smiles> is Terrestrol E. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>CCCC(O)CCC</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 4. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of rat metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as heptanol.
The molecule <smiles>[H][C@]12C[C@@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2</smiles> is rescinnamine. It has the role of antihypertensive agent. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>O=C([O-])C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid. It has the role of plant metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O=C(OC[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C)CCCCCCCCCCCCCCC</smiles> is Drimenol ester 6a. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose. It is also related to or classified as glycosylglucose.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(OC)=C3C(OC(CC3=O)C4=CC(O)=C(O)C=C4)=C2)C)CO</smiles> is 7,3',4'-Trihydroxy-5-methoxy-6-C-methylflavanone 7-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(C#N)C#N</smiles> is oxomalononitrile. Its functional parent is malononitrile.  It is also related to or classified as nitrile . It is also related to or classified as alpha-ketonitrile.
The molecule <smiles>O=C1N([C@H](C(=O)N([C@H]1CC2=CC=C(O)C=C2)C)CC3=CC=C(O)C=C3)C</smiles> is (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-1,4-dimethylpiperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O</smiles> is A mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has the role of bronchodilator agent. It has the role of cardiotonic drug. It is also related to or classified as mixture.
The molecule <smiles>Cn1c2nc[nH]c2c(=O)n(C)c1=O</smiles> is A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has the role of bronchodilator agent. It has the role of vasodilator agent. It has the role of drug metabolite. It has the role of anti-asthmatic drug. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has the role of immunomodulator. It has the role of muscle relaxant. It has the role of anti-inflammatory agent. It has the role of adenosine receptor antagonist. It has the role of fungal metabolite. It has the role of human blood serum metabolite. It is also related to or classified as dimethylxanthine.
The molecule <smiles>O=C1N(C(=O)[C@@H](CC2=CC=CC=C2)C(N[C@H]1C(C)C)=O)C</smiles> is Terretrione D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is (1R)-trans-phenothrin. Its functional parent is (+)-trans-chrysanthemic acid. It is also related to or classified as phenothrin .
The molecule <smiles>CCCCc1ccccc1</smiles> is an  alkylbenzene that is benzene substituted by a butyl group at position 1. It is also related to or classified as alkylbenzene .
The molecule <smiles>NCCN</smiles> is an alkane-alpha,omega-diamine in which the alkane is ethane. It has the role of GABA agonist. It is also related to or classified as alkane-alpha,omega-diamine.
The molecule <smiles>CC(C)Cc1ccccc1</smiles> is an alkylbenzene that is benzene carrying an isobutyl substituent. It is also related to or classified as alkylbenzene .
The molecule <smiles>OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCC</smiles> is A lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl. It is also related to or classified as [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine . It is also related to or classified as palmitoleic acid . It is also related to or classified as lysophosphatidylcholine(0:0/16:1) .
The molecule <smiles>O=C(O)C[C@@H](O)C/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C/C=C/C=C(/C(=O)C)\C</smiles> is 7-cis-Laetiporic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/CCCCCCC(OC)=O)C(OO)CC</smiles> is methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC</smiles> is trans-Brassidic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COc1ccc(CCN)cc1</smiles> is A primary amino compound consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position. It is also related to or classified as primary amino compound.
The molecule <smiles>CCCCCCC(O)C(O)=O</smiles> is A hydroxy fatty acid that is  caprylic (octanoic) acid substituted by a hydroxy group at position 2. Its functional parent is octanoic acid. It is a conjugate acid of 2-hydroxyoctanoate. It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> is Graphiumin H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cc1cc(C)c(C)cc1C</smiles> is A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5. It is also related to or classified as tetramethylbenzene .
The molecule <smiles>C1N=NN=N1</smiles> is 5H-tetrazole. It is also related to or classified as tetrazole . It is also related to or classified as one-carbon compound.
The molecule <smiles>OC(CCCCCC)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as 2-hydroxy fatty acid anion . It is also related to or classified as hydroxyoctanoate.
The molecule <smiles>O=C1N(C2=C(C=C3C(=CC(N4C3=C2OC4)=O)C)C(=C1)CO)C</smiles> is Nybomycin.  It is also related to or classified as aromatic alcohol . It is also related to or classified as quinolines.
The molecule <smiles>Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F</smiles> is the acid chloride of pentafluorobenzoic acid.  It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography. It has the role of chromatographic reagent. Its functional parent is pentafluorobenzoic acid. It is also related to or classified as perfluorinated compound, acyl chloride.
The molecule <smiles>[C-]#N.[Na+]</smiles> is A cyanide salt containing equal numbers of sodium cations and cyanide anions. It has the role of EC 1.15.1.1 (superoxide dismutase) inhibitor. It is also related to or classified as sodium salt, cyanide salt, one-carbon compound.
The molecule <smiles>CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1</smiles> is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of antispasmodic drug. Its functional parent is 2-diethylaminoethanol. Its functional parent is 1,1'-bi(cyclohexyl)-1-carboxylic acid. It is also related to or classified as tertiary amine . It is also related to or classified as carboxylic ester .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Quercetin 3-(2''-galoylrutinoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCC(O)CC(O)=O</smiles> is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. Its functional parent is octanoic acid. It is a conjugate acid of 3-hydroxyoctanoate. It is also related to or classified as medium-chain fatty acid . It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@H](C)CC(OC[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)O)=O)C(O)=CC(=C2)O)C)C</smiles> is NG-011. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC(O)=C(OC)C=C3</smiles> is 8-Hydroxyhesperetin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCC(CC(=O)[O-])O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as 3-hydroxy fatty acid anion . It is also related to or classified as hydroxyoctanoate.
The molecule <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(OC)C=C5C)C=C1OC)=O</smiles> is Naphthacemycin A8. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=CC8C7C[C@@H]6C[C@@H]5O)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Terpendole M. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C/C=C/CC</smiles> is 8,12,16,19-Docosatetraenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H][C@@]12C=CO[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])C(COC(=O)C1=CC=C(O)C=C1)=C[C@H]2O</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus. It has the role of cyclooxygenase 2 inhibitor. It has the role of anti-inflammatory agent. It has the role of pro-angiogenic agent. It has the role of plant metabolite. Its functional parent is aucubin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as benzoate ester, cyclopentapyran, iridoid monoterpenoid, terpene glycoside, monosaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc .
The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CCC=5[C@@]4(C=6NC=7C=CC8=C(C7C6C5)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C8)=C)C)C)O2</smiles> is Thomitrem E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is chloropropylate. It has the role of bridged diphenyl acaricide. Its functional parent is 4,4'-dichlorobenzilic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as isopropyl ester . It is also related to or classified as organochlorine acaricide, monochlorobenzenes.
The molecule <smiles>OC(=O)Cc1c[nH]c2cccc(Cl)c12</smiles> is 4-chloroindole-3-acetic acid. It has the role of auxin. It is also related to or classified as chloroindole-3-acetic acid.
The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is 5-O-Methyleriodictyol 7-glucosyl-(1->4)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=1(C(=C(C(=C(C1F)F)F)F)F)C(=O)O</smiles> is pentafluorobenzoic acid. Its functional parent is benzoic acid. It is also related to or classified as perfluorinated compound.
The molecule <smiles>OC(O)=O</smiles> is carbonic acid. It has the role of mouse metabolite. It is a conjugate acid of hydrogencarbonate. It is also related to or classified as carbon oxoacid, chalcocarbonic acid.
The molecule <smiles>O(C1=CC(O)=CC(=C1)CCCCCC)C</smiles> is 3-methoxy-5-hexylphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12</smiles> is A triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of sedative. It is also related to or classified as triazolobenzodiazepine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has the role of epitope. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc .
The molecule <smiles>O=C1C(=NCC2=C(OC)C=C(O)C=C2)C(=CC([C@]1(O)C)=O)C</smiles> is Talaroenamine E. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][Ga]([H])[H]</smiles> is gallane. It is also related to or classified as gallium molecular entity, mononuclear parent hydride.
The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)CC)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> is [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] propanoate. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21O)OC(C)=O)C1=COC(=O)C=C1</smiles> is A beta-D-glucoside that is scillirosidin in which the hydroxy group at position 3 is substituted by a beta-D-glucopyranoside group. It is a rodenticide extracted from the bulb of the Mediterranean squill plant and was used for the control of Norway rats, black rats, house mice, long-tailed field mice, and field voles. It has the role of rodenticide. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. Its functional parent is scillirosidin. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C(/C=C/C1=CC(=C(C=C1)OS(O)(=O)=O)OC)(O)=O</smiles> is A member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of ferulic acid 4-sulfate anion. It is also related to or classified as cinnamic acids, monomethoxybenzene, aryl sulfate.
The molecule <smiles>O=C(O)CCCCCC(O)C(/C=C\CCCCCCCCCC(CC)C)C</smiles> is 7-Hydroxy-8,20-dimethyl-9-docosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1</smiles> is scillaren A. Its functional parent is scillarenin. It is also related to or classified as glycoside . It is also related to or classified as 14beta-hydroxy steroid, disaccharide derivative.
The molecule <smiles>OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\CCCCCCCC</smiles> is 4,7,10,13-Docosatetraenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is 4,4'-dichlorobenzilic acid. Its functional parent is benzilic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as chlorocarboxylic acid, monochlorobenzenes.
The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)[C@H]3[C@H]1CO[C@](C3)(OC[C@H](CC)C)C</smiles> is 3-O-2'-methylbutyl-4a,10a-dihydrofusarubin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC(CC[Se]CC(N)C(O)=O)C(O)=O</smiles> is A member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond. It is also related to or classified as cystathionines, selenoamino acid.
The molecule <smiles>OC(=O)CC\C=C\CC/C=C/CC/C=C/C/C=C/CC/C=C/C=C/CC</smiles> is 4,8,12,15,19,21-Tetracosahexaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine. beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the configuration at the reducing-end anomeric centre is beta. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->3)-D-GlcpNAc .
The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C)C=C(C)C=C3C=C2C(=O)C=5C1=C(O)C=CC5</smiles> is Tetracenoquinocin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O[Se](O)=O</smiles> is selenous acid. It is a conjugate acid of hydrogenselenite. It is also related to or classified as selenium oxoacid.
The molecule <smiles>CC[N+](C)(C)c1cccc(O)c1</smiles> is A quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has the role of diagnostic agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of antidote. It is also related to or classified as phenols . It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)C3C1CO[C@@](C3)(O)C</smiles> is Scytalol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)C)[H])[H])[H]</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>O=C1N(/C=C/C2=CC=CC=C2)[C@@](OC)(C)N3C1=C[C@@]4(C(=O)N(C)C5=C4C=CC=C5)C3=O</smiles> is Cyanogramide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)O)=O)(C)C)=C(C)C=C1OC</smiles> is Naphthacemycin A5. It is also related to or classified as quinone . It is also related to or classified as tetracenes.