mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an alkaloid ester, a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of a tabersoninium(1+).
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=CC=C3)C[C@@H](C2)O</smiles> is Cyclo(D)-trans-4-OH-Pro-(D)-Phe. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1C=NC(=C1C[C@@H](C(=O)[O-])[NH3+])S</smiles> is an L-alpha-amino acid zwitterion formed from ovothiol A by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol A.
The molecule <smiles>S(OC=1C=C(C=2OC3=C(C(=O)C2)C=CC(O)=C3)C=CC1OC)(O)(=O)=O</smiles> is [5-(7-hydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]C(=O)c1ccco1</smiles> is A furancarboxylate that is the conjugate base of 2-furoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as furancarboxylate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> is A 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It is also related to or classified as 4-hydroxy-3-polyprenylbenzoate.
The molecule <smiles>CC(=CCNC1=NC=NC2=C1NC=N2)C</smiles> is a 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has a role as a cytokinin.
The molecule <smiles>CC(C)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-isovalerylcarnitine that is the 3-methylbutanoyl (isovaleryl) derivative of L-carnitine. It has a role as a bone density conservation agent. It is an O-isovalerylcarnitine and a methyl-branched fatty acyl-L-carnitine.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O[C@@H]3O[C@@H]6[C@H](O)[C@@H](O[C@@H]([C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]9O)CO)[C@H](O)[C@H]8NC(=O)C)CO)CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO)O[C@H]%11[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%11CO[C@@H]%12O[C@H]([C@@H](O)[C@@H](O)[C@@H]%12O)C)O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1C=C[C@H]([C@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration. It is an enantiomer of a (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
The molecule <smiles>CCCCCCCCCC=C</smiles> is an alkene that is undecane containing one double bond located at position 1. It has a role as a plant metabolite.
The molecule <smiles>C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N</smiles> is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial. It is a lipopeptide and a terminal acetylenic compound.
The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O</smiles> is pregnan-21-al.   It is also related to or classified as C21-steroid . It is also related to or classified as steroid aldehyde, 21-oxo steroid.
The molecule <smiles>C1=C(NC=N1)CC(=O)C(=O)[O-]</smiles> is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-(imidazol-5-yl)pyruvic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)CO)CO)O)O</smiles> is an amino nonasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C</smiles> is Altromycin C. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryloyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
The molecule <smiles>CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O</smiles> is the 5-phospho derivative of 1-deoxy-D-xylulose. It has a role as an Escherichia coli metabolite. It derives from a D-xylulose. It is a conjugate acid of a 1-deoxy-D-xylulose 5-phosphate(2-).
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family. It is also related to or classified as ketoaldonic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O</smiles> is a member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine. It has a role as a bacterial metabolite and a biological pigment. It is a pyridone, a ring assembly, a dicarboximide and an enamine. It derives from a L-glutamine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a (S)-1,2-distearoylphosphatidylethanolamine.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-serine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>O1[C@@](CCC2=C1C=C(OC)C=C2)(C3=CC=4OCOC4C=C3O)[H]</smiles> is 2'-Hydroxy-7-methoxy-4',5'-methylenedioxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-tagatopyranose with an alpha-configuration at the anomeric center. It is also related to or classified as D-tagatopyranose .
The molecule <smiles>C[Si](C)(C)CCCS(=O)(=O)O</smiles> is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is an organosilicon compound and an alkanesulfonic acid.
The molecule <smiles>O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-glucopyranuronic acid in which the anomeric centre has alpha-configuration. It is a conjugate acid of alpha-D-glucuronate. It is also related to or classified as D-glucopyranuronic acid .
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic AMP.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@@H](C1=CC=CC=C1)N</smiles> is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a seven-membered glucosamine oligosaccharide made up from one glucose, one fucose, two glucosamine and three galactose units in a linear sequence, linked as shown.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)COC5OCC(O)(C5O)CO</smiles> is NCGC00169437-01.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactobiose comprising an alpha-D-galactopyranose residue and a D-galactopyranose residue joined via an alpha-(1->3) linkage. It has the role of carbohydrate allergen. It has the role of epitope. It has the role of antigen. It is also related to or classified as galactobiose.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.
The molecule <smiles>C1[C@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O</smiles> is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (R)-dihydrocamalexate. It is an enantiomer of a (S)-dihydrocamalexic acid.
The molecule <smiles>O=C1NC=CC=C1C#N</smiles> is 3-cyano-2-pyridone. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>CC1(C2CCC(C2)C1=O)C</smiles> is a cyclic terpene ketone that is norcamphor carrying two methyl substituents at position 3. It is a bridged compound and a cyclic terpene ketone.
The molecule <smiles>CC(C(C(C(C=N)O)O)O)O</smiles> is a tetrol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4 and 5. It is a tetrol and an aldimine. It derives from a hydride of a hexane.
The molecule <smiles>CC1=C(C=NN1C2=CC=CC=C2)C(=O)OC3=CC=C(C=C3)OC</smiles> is 5-methyl-1-phenyl-4-pyrazolecarboxylic acid (4-methoxyphenyl) ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C(C(=O)O)C(C(=O)O)(O)C(C)C</smiles> is A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has the role of metabolite. Its functional parent is succinic acid. It is a conjugate acid of 2-isopropylmalate. It is a conjugate acid of 2-isopropylmalate(2-).  It is also related to or classified as 2-hydroxy carboxylic acid . It is also related to or classified as dicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>S(OC1C(OC)CC(CC1)CC(C2OC(=O)C3N(CCCC3)C(=O)C(=O)[C@@]4(OC(CCC4C)CC(OC)C(C)=CC=CC=CC(CC(C(=O)C(OC)C(O)C(=CC(C(=O)C2)C)C)C)C)O)C)(O)(=O)=O</smiles> is (4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O=C1C2=C(N(C=3C1=CC=CC3)C)C=CC=C2O</smiles> is 1-Hydroxy-10-methylacridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O</smiles> is a stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. It derives from a trans-resveratrol.
The molecule <smiles>O(C=1C=C(CCO)C=CC1O)C</smiles> is (4-Hydroxy-3-methoxyphenyl)ethanol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->6)-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O</smiles> is A dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group. It is also related to or classified as dipeptide .
The molecule <smiles>O1[C@@H](C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)CCC4=C)[H])C)[H])C)C[C@@](O)(C1O)C</smiles> is (23S,25R)-25-hydroxyvitamin D3 26,23-lactol / (23S,25R)-25-hydroxycholecalciferol 26,23-lactol. It is also related to or classified as vitamin D.
The molecule <smiles>O(C(=O)C(C)C)CC1=CC=CC=C1</smiles> is Phenylmethyl 2-methylpropanoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6</smiles> is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
The molecule <smiles>CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O</smiles> is dabcyl SE dye. It has the role of fluorochrome. It is also related to or classified as pyrrolidinone, monoazo compound.
The molecule <smiles>[H]C(=C([H])C1=CC=CO1)C(=O)OCC</smiles> is A member of the class of furans that is furan substituted by a 3-ethoxy-3-oxoprop-1-en-1-yl group at position 2. It is also related to or classified as ethyl ester .  It is also related to or classified as enoate ester . It is also related to or classified as furans.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O</smiles> is A thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 18. It has the role of human xenobiotic metabolite. Its functional parent is thromboxane A2. It is a conjugate acid of 18-hydroxythromboxane A2(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol .  It is also related to or classified as thromboxanes A . It is also related to or classified as epoxy monocarboxylic acid.
The molecule <smiles>CC1=C(C(=NO1)C2=CC=CC=C2)C3=NC(=NC=C3)N</smiles> is a member of the class of isoxazoles carrying phenyl, 2-aminopyrimidin-4-yl and methyl substituents at positions 3, 4 and 5 respectively. It is a member of isoxazoles and an aminopyrimidine.
The molecule <smiles>[C@H](O)(C(CO)=O)[C@@H]([C@H](CO)O)O</smiles> is the straight-chain keto form of L-tagatose. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as L-tagatose.
The molecule <smiles>C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is D-fuconic acid. It is a conjugate acid of D-fuconate. It is also related to or classified as fuconic acid.
The molecule <smiles>CC(=C/C=C/C(=C/C)/C)C</smiles> is an ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). It has the role of semiochemical. It is also related to or classified as ocimene.
The molecule <smiles>C1=CC(=CC=C1C/C(=N/O)/C(=O)O)O</smiles> is a ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has a role as a fungal metabolite and a marine metabolite. It is a ketoxime, a monocarboxylic acid and a phenol. It derives from a (4-hydroxyphenyl)pyruvic acid.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)C=C[C@@H]([C@H]6C5)O)C3=O)=O</smiles> is Brocazine E.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=C(O)C=C(C=C2)/C=C/C(=O)C3=CC=CC=C3)[C@H]4OC[C@H](O)[C@H](O)[C@H]4O</smiles> is 3,4-Dihydroxychalcone 4-beta-L-arabinopyranosyl-(1->4)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O</smiles> is A thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite. Its functional parent is thromboxane A2. It is a conjugate acid of 19-hydroxythromboxane A2(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol .  It is also related to or classified as thromboxanes A . It is also related to or classified as epoxy monocarboxylic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)CC2=C3CCC4=C(C3=C(OC)C=C12)C=CC(O)=C4)C5=CC(OC)=C(O)C=C5</smiles> is Shanciol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)C1=CC2=C(C=C1)N=C(CN1CCC(CC1)C1=NC(OCC3=C(F)C=C(C=C3)C#N)=CC=C1)N2C[C@@H]1CCO1</smiles> is A benzimidazolecarboxylic acid that is 1H-benzimidazole substituted by (2S)-oxetan-2-ylmethyl, (4-{6-[(4-cyano-2-fluorobenzyl)oxy]pyridin-2-yl}piperidin-1-yl)methyl, and carboxy groups at positions 1, 2, and 6, respectively. It is a glucagon-like peptide-1 receptor agonist in development for the treatment of type 2 diabetes and obesity. It has the role of hypoglycemic agent. It has the role of glucagon-like peptide-1 receptor agonist. It has the role of anti-obesity agent. It is also related to or classified as nitrile .      It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, pyridines, aromatic ether, benzimidazolecarboxylic acid, oxetanes.
The molecule <smiles>C1[C@H](C[C@H]([C@@](C1)(C=C)C)C(C)=C)C(O)(C)C</smiles> is A sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has the role of fragrance. 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 sesquiterpenoid, olefinic compound.
The molecule <smiles>CCCCC[C@@H](CC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydrolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion.
The molecule <smiles>FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F</smiles> is A fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has the role of blood substitute. It has the role of solvent. It is also related to or classified as fluorocarbon .
The molecule <smiles>C([C@H]([C@@H](CO)O)O)O</smiles> is the D-enantiomer of threitol. It has a role as a human metabolite. It is an enantiomer of a L-threitol.
The molecule <smiles>F[Xe](F)(F)(F)=O</smiles> is A xenon molecular entity comprising of a central xenon atom that carries four fluoro groups and one oxo group. It has the role of NMR chemical shift reference compound. It is also related to or classified as fluorine molecular entity, oxygen molecular entity, xenon molecular entity.
The molecule <smiles>OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCC(C)C</smiles> is 23-methyl-5Z,9Z-tetracosadienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function. It has the role of human metabolite.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as thromboxane anion.
The molecule <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S([O-])(=O)=O)\N2)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion resulting from the deprotonation of the two sulfo groups of indigo carmine. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=O)N</smiles> is a 7-deazaguanosine ribonucleoside that has 7-carbamoyl-7-deazaguanine as the nucleobase. It is present in archaeal tRNA and has also been found in bacterial DNA. It is a 7-deazaguanine ribonucleoside and a primary carboxamide. It derives from a 7-carboxy-7-deazaguanine and an archaeosine.