mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O</smiles> is an oligonucleotide comprised of 25 inosine residues connected via 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide .
The molecule <smiles>Nc1nc(=O)[nH]cc1C(O)=O</smiles> is A nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a carboxy group. It has the role of metabolite. Its functional parent is cytosine. It is also related to or classified as aromatic carboxylic acid, pyrimidone, aminopyrimidine, nucleobase analogue.
The molecule <smiles>Nc1nc(=O)[nH]cc1C=O</smiles> is A nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a formyl group. It has the role of metabolite. Its functional parent is cytosine. It is also related to or classified as pyrimidone, aminopyrimidine, heteroarenecarbaldehyde, nucleobase analogue.
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of cellobionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxylignoceroyl. Its functional parent is cerebronic acid. It is also related to or classified as 2-(2-hydroxyacyl)sphingosine .
The molecule <smiles>O=c1cc[nH]o1</smiles> is an isoxazole that is 3-isoxazoline substituted at position 5 by an oxo group. It is also related to or classified as isoxazoles .
The molecule <smiles>COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12</smiles> is an iridoid monoterpenoid that is the methyl ester of 7-deoxyloganetic acid. It has the role of plant metabolite. Its functional parent is 7-deoxyloganetic acid. It is also related to or classified as methyl ester . It is also related to or classified as lactol . It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A tetrasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear trisaccharide unit. It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](CO)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)O[C@H]([C@@H]%19O)n%19cnc%20c%19nc(N)[nH]c%20=O)O[C@H]([C@@H]%18O)n%18cnc%19c%18nc(N)[nH]c%19=O)O[C@H]([C@@H]%17O)n%17cnc%18c%17nc(N)[nH]c%18=O)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)O[C@H]([C@@H]%14O)n%14cnc%15c%14nc(N)[nH]c%15=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> is an oligonucleotide comprised of twenty guanosine residues connected via 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide .
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1CO</smiles> is an organic cation that is the conjugate acid of 5-O-mycaminosyltylonolide, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of 5-O-mycaminosyltylonolide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A hexasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched pentasaccharide unit. It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>COc1cc(OC)c2[n+](C)c3OC(Cc3c(OC)c2c1)C(C)=C</smiles> is O-Methylptelefolonium. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A pentasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear tetrasaccharide unit. It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O</smiles> is O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate. It is also related to or classified as phosphoramidate ester, aryl phosphate, organic thiophosphate, organic phosphoramidate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]5O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A decasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched nonasaccharide unit. It is also related to or classified as decasaccharide derivative.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A carbohydrate acid anion that is the conjugate base of 3-O-beta-D-glucosyl-D-glucuronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]5O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A branched decasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue, a beta-D-glucose residue, two further beta-D-mannose residues, a further alpha-D-rhamnose residue and a further beta-D-glucose residue (at the reducing end), connected sequentially by a (1->2) and seven (1->3) linkages, to the mannose residue located three residues from the reducing-end glucose is also connected another alpha-D-mannnose residue via a (1->2) linkage. It is also related to or classified as decasaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage. It is also related to or classified as hexasaccharide.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]oc1=O)C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-4-yl)-L-alanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O</smiles> is A linear pentasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->2), (1->3), (1->3) and (1->3) linkages. It is also related to or classified as pentasaccharide.
The molecule <smiles>[NH3+][C@@H](Cn1ccc(=O)o1)C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-2-yl)-L-alanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CN[C@@H](C)Cc1ccc(O)cc1</smiles> is A phenolic compound, the structure of which is that of methamphetamine methyl-substituted at the 4-position of the phenyl ring. Its functional parent is methamphetamine. It is also related to or classified as phenols . It is also related to or classified as secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has the role of antigen. It is also related to or classified as glycophytoceramide.
The molecule <smiles>[NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C([O-])=O)c5[O-])c(Cl)c4)NC1=O)c2</smiles> is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is an organic cation obtained by protonation of the amino function of argemonine; major species at pH 7.3. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C</smiles> is A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris.  It is also related to or classified as methyl ester .  It is also related to or classified as dihydropyridine . It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives, C-nitro compound.
The molecule <smiles>C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>COc1ccc2C[C@H]3c4cc(O)c(OC)cc4CC[N@@+]3(C)Cc2c1O</smiles> is A charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. Its functional parent is (S)-scoulerine.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as berberine alkaloid.
The molecule <smiles>COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is an organic cation obtained by protonation of the amino function of pavine; major species at pH 7.3. It is a conjugate acid of pavine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>OC(CC([O-])=O)(CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A tetracarboxylic acid anion obtained by deprotonation of the four carboxy groups of beta-citrylglutamic acid; major species at pH 7.3.  It is also related to or classified as N-acyl-L-alpha-amino acid anion . It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has the role of antigen. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C[C@](O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has the role of metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>C[C@@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>CC(=O)Nc1cccc(O)c1</smiles> is A derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug. It has the role of non-narcotic analgesic.  It is also related to or classified as phenols . It is also related to or classified as acetamides.
The molecule <smiles>[O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>OC[C@](COC(CCCCCCC)=O)(OC(=O)CCCCCCC)[H]</smiles> is A 2,3-diacyl-sn-glycerol in which both the 2- and 3-acyl groups are specified as octanoyl. It is also related to or classified as 2,3-diacyl-sn-glycerol . It is also related to or classified as dioctanoylglycerol .
The molecule <smiles>O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1</smiles> is an extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). It has the role of EC 1.14.14.14 (aromatase) inhibitor. It has the role of aryl hydrocarbon receptor agonist. It has the role of aryl hydrocarbon receptor antagonist. It is also related to or classified as naphtho-gamma-pyrone, extended flavonoid, organic heterotricyclic compound.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC</smiles> is 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as dioctanoylglycerol .
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is nervonoyl [(15Z)-tetracos-15-enoyl] and the D-galactosyl component has beta anomeric configuration. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>C[C@](O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has the role of metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is A glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has the role of human xenobiotic metabolite. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as glutathione conjugate, organoselenium compound, monosaccharide derivative, thioselenide.
The molecule <smiles>C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A monosaccharide derivative that is  N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by a methylseleno group. It has the role of human xenobiotic metabolite. Its functional parent is methyl N-acetyl-beta-D-galactosaminide. It is also related to or classified as organoselenium compound, monosaccharide derivative.
The molecule <smiles>NC(=O)CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A glycine derivative that is glycinamide in which one of the amino hydrogens is replaced by a 9-beta-D-ribofuranosylpurin-6-yl group. Its functional parent is adenosine. It is also related to or classified as amino acid amide, glycine derivative, nucleoside analogue.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O</smiles> is A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has the role of estrogen receptor agonist. It has the role of xenoestrogen. Its functional parent is 17beta-estradiol. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as benzoate ester.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1C</smiles> is A macrolide antibiotic that is 20-oxotylactone having a 5-O-beta-D-mycaminosyl residue attached at position 6. Its functional parent is tylactone. It is also related to or classified as aldehyde .  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.