mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative consisting of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->3), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> is A 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide that is the (R)-enantiomer of fluxametamide. It is also related to or classified as 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]</smiles> is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has the role of human xenobiotic metabolite. Its functional parent is dehydroepiandrosterone. It is a conjugate acid of 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-).  It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as steroid sulfate, androstanoid.
The molecule <smiles>CC(=O)C=CC12OC1(C)CCCC2(C)C</smiles> is an apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6. It has the role of metabolite. Its functional parent is beta-ionone. It is also related to or classified as epoxide . It is also related to or classified as apo carotenoid monoterpenoid.
The molecule <smiles>CCCCCCOC(=O)CC</smiles> is A propanoate ester of hexan-1-ol. It has the role of metabolite. Its functional parent is hexan-1-ol. It is also related to or classified as fatty acid ester . It is also related to or classified as propanoate ester .
The molecule <smiles>CCCCCC(=O)OCCC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has the role of metabolite. It has the role of fragrance. Its functional parent is isoamylol. It is also related to or classified as hexanoate ester .
The molecule <smiles>S(=O)(=O)(NC(=O)C1=CN2C=C(C=C(C2=N1)Cl)C(F)(F)F)C=3C=C(C=CC3Cl)OC</smiles> is A member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has the role of nematicide. It has the role of agrochemical.  It is also related to or classified as monocarboxylic acid amide .     It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as monomethoxybenzene, organofluorine pesticide, imidazopyridine, aromatic amide, monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative 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 beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=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]1O</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 also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CCOC(=O)CC=CCC</smiles> is A fatty acid ethyl ester of 3-hexenoic acid. It has the role of metabolite. Its functional parent is 3-hexenoic acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NO[C@@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> is A 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide that is the (S)-enantiomer of fluxametamide. It is also related to or classified as 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide .
The molecule <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NOC(C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid with the amino group of N-methoxymethanimidamide.  It is also related to or classified as dichlorobenzene . It is also related to or classified as ether . It is also related to or classified as organofluorine compound . It is also related to or classified as formamidines . It is also related to or classified as benzamides, isoxazoline.
The molecule <smiles>CCCCCCCCCCCCCCCN</smiles> is an alkylamine that is pentadecane substituted by an amino group at position 1. It is also related to or classified as alkylamine .
The molecule <smiles>CCCCCCCCSC(C)=O</smiles> is A thioacetate ester of octane-1-thiol. It has the role of metabolite. It is also related to or classified as thioacetate ester .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxydocosanoyl-CoA(4-) .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxydocosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxydocosanoic acid. It is a conjugate acid of (3S)-3-hydroxydocosanoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA . It is also related to or classified as 3-hydroxydocosanoyl-CoA .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxytetracosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxytetracoscanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxytetracosanoyl-CoA(4-) .
The molecule <smiles>C1CSC1</smiles> is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atoms and 1 sulfur atom. It has the role of metabolite. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>CCCCC(=O)C=C</smiles> is an enone that is hept-1-ene substituted by an oxo group at position 3. It has the role of fungal metabolite. It is also related to or classified as enone .
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(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a conjugate acid of (3S)-3-hydroxyicosanoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA . It is also related to or classified as 3-hydroxyicosanoyl-CoA .
The molecule <smiles>CC(C=O)C1CCC(C)=CC1</smiles> is A monoterpenoid that is propanal substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has the role of metabolite. It is also related to or classified as aldehyde . It is also related to or classified as monoterpenoid.
The molecule <smiles>CCCCCCOC(=O)CCC</smiles> is A fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has the role of animal metabolite. Its functional parent is butyric acid. Its functional parent is hexan-1-ol. It is also related to or classified as fatty acid ester .
The molecule <smiles>COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C(\C)C#N)C2(C)C)c(F)c1F</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. Its functional parent is chrysanthemic acid. It is also related to or classified as nitrile . It is also related to or classified as ether . It is also related to or classified as carboxylic ester . It is also related to or classified as organofluorine insecticide, cyclopropanes, tetrafluorobenzene.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[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]5NC(C)=O)[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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=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]1O</smiles> is an amino decasaccharide 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->6)-[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 also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxytetracosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxytetracosanoic acid. It is a conjugate acid of (3S)-3-hydroxytetracosanoyl-CoA(4-). It is also related to or classified as 3-hydroxytetracosanoyl-CoA(4-) .
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is A 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. Its functional parent is androst-4-ene-3,17-dione. It is also related to or classified as 17-oxo steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 6beta-hydroxy steroid.
The molecule <smiles>CC(C)=CC\C=C(\C)C=C</smiles> is A beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). It has the role of plant metabolite. It is also related to or classified as beta-ocimene .
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(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxyicosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyicoscanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxyicosanoyl-CoA(4-) .
The molecule <smiles>COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C/C)C2(C)C)c(F)c1F</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. It is also related to or classified as ether . It is also related to or classified as carboxylic ester . It is also related to or classified as organofluorine insecticide, cyclopropanes, tetrafluorobenzene.
The molecule <smiles>CON(C(C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine.  It is also related to or classified as trichlorobenzene . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, aromatic amide.
The molecule <smiles>O(C(CCCCCCCCC)=O)CC(C)C</smiles> is A decanoate ester obtained by the formal condensation of the carboxy group of decanoc acid (capric acid) with the alcoholic hydroxy group of isobutanol. It has the role of metabolite. Its functional parent is isobutanol. It is also related to or classified as decanoate ester .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative 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 beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC\C=C\CC(C)=O</smiles> is A methyl ketone heptan-2-one carrying a double bond at position 4. It has the role of metabolite. It is also related to or classified as methyl ketone, olefinic compound.
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](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CCCC(=O)C(C)=O</smiles> is an alpha-diketone that is hexane substituted by oxo groups at positions 2 and 3 respectively. It has the role of metabolite. It is also related to or classified as alpha-diketone.
The molecule <smiles>CCCC=CCCC(=O)OCC</smiles> is A fatty acid ethyl ester of 4-octenoic acid. It has the role of metabolite. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CC(=O)CCCCC=C</smiles> is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has the role of metabolite. It is also related to or classified as methyl ketone, olefinic compound.
The molecule <smiles>CC(O)CCCCC=C</smiles> is an olefinic compound that octan-2-ol carrying a double bond at position 7. It has the role of metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as olefinic compound.
The molecule <smiles>CC1CC(=O)OC1=O</smiles> is A tetrahydrofurandione that is succinic anhydride substituted by  a methyl group at position 3. It has the role of metabolite. Its functional parent is succinic anhydride. It is also related to or classified as cyclic dicarboxylic anhydride, tetrahydrofurandione.
The molecule <smiles>CCCCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan substituted by an octyl group at position 2. It has the role of flavouring agent. It has the role of mammalian metabolite. It has the role of plant metabolite. It has the role of Maillard reaction product. It is also related to or classified as furans.
The molecule <smiles>Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group  of (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has the role of pyrethroid ester insecticide. It is also related to or classified as carboxylic ester . It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as cyclopropanes.
The molecule <smiles>CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide that is the (S)-enantiomer of pydiflumetofen. It is also related to or classified as 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide .
The molecule <smiles>CON([C@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide that is the (R)-enantiomer of pydiflumetofen. It is also related to or classified as 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide .
The molecule <smiles>CCCCCCC1=C(CC(O)=O)C(=O)OC1=O</smiles> is A cyclic dicarboxylic anhydride that is furan-2,5-dione substituted by at position 3 by a  carboxymethyl group and a hexyl group at position 4. It has the role of metabolite. It is also related to or classified as furans, dioxo monocarboxylic acid, cyclic dicarboxylic anhydride.
The molecule <smiles>CC1OC(C)C(C)O1</smiles> is A dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4([C@H](C[C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is 17beta-estradiol. It is also related to or classified as phenols . It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(C)OCC(C)=O</smiles> is A methyl ketone that is acetone substituted by an  isopropoxy group at position 1. It has the role of metabolite. It is also related to or classified as ether . It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCCCC(CC)c1ccccc1</smiles> is A member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has the role of metabolite. It is also related to or classified as benzenes.
The molecule <smiles>C1=C2C(C[C@H]([C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])O)=CC(=C1)O</smiles> is A 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has the role of human xenobiotic metabolite. Its functional parent is 17beta-estradiol. It is also related to or classified as phenolic steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as phenols . It is also related to or classified as 3-hydroxy steroid.
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](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CC(C#N)C(C)=O</smiles> is A methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has the role of metabolite. Its functional parent is butan-2-one. It is also related to or classified as nitrile . It is also related to or classified as methyl ketone.
The molecule <smiles>CC(CO)CCC=C(C)C</smiles> is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as olefinic compound.
The molecule <smiles>Cc1ccc2c(CCCC2(C)C)c1</smiles> is A member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has the role of metabolite. It is also related to or classified as ortho-fused bicyclic hydrocarbon, tetralins.