mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCS(C)=O</smiles> is Glucohirsutin. It is also related to or classified as sulfoxide . It is also related to or classified as glucosinolic acid .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCCS(C)=O</smiles> is Glucoarabin. It is also related to or classified as sulfoxide . It is also related to or classified as glucosinolic acid .
The molecule <smiles>CCC(CCCCC)=O</smiles> is A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has the role of antifeedant. It has the role of insect attractant. It has the role of toxin. It has the role of biomarker. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of human urinary metabolite. It is also related to or classified as dialkyl ketone .
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is  kaempferol attached to a  6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is kaempferol. Its functional parent is trans-4-coumaric acid.   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, cinnamate ester, monosaccharide derivative.
The molecule <smiles>COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1</smiles> is A flavanone glycoside that is  sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. Its functional parent is sakuranetin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as monomethoxyflavanone, monohydroxyflavanone, flavanone glycoside.
The molecule <smiles>COc1cc(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 3 respectively. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as monomethoxybenzene, resorcinols.
The molecule <smiles>O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O</smiles> is L-Galacturonic acid calcium salt. It is also related to or classified as carbohydrate acid derivative.
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C</smiles> is A cholestanoid that is 4-cholesten-3-one carrying two additional hydroxy substituents at positions 7alpha and 25. It has the role of human metabolite. Its functional parent is cholest-4-en-3-one.  It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C27-steroid, cholestanoid.
The molecule <smiles>COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> is A flavanone glycoside that is hesperidin in which the hydroxy group at position 3' has been replaced by a methoxy group. Its functional parent is hesperidin. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as 3'-methoxyflavanones . It is also related to or classified as rutinoside . It is also related to or classified as dimethoxyflavanone, monohydroxyflavanone, disaccharide derivative, flavanone glycoside.
The molecule <smiles>C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@H]2CCCN[C@@H]2C1</smiles> is Phlegmarine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>Cc1c(O)c(C)c2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O</smiles> is A homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (2H-1,3-benzodioxol-5-yl)methyl group at position 3 respectively. It has the role of plant metabolite. It is also related to or classified as resorcinols, homoisoflavonoid.
The molecule <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12</smiles> is Osthenol-7-O-beta-D-gentiobioside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>COc1ccc(Cc2coc3c(C)c(O)c(C)c(O)c3c2=O)cc1</smiles> is A homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (4-methoxyphenyl)methyl group at position 3 respectively. It has the role of plant metabolite. It is also related to or classified as monomethoxybenzene, resorcinols, homoisoflavonoid.
The molecule <smiles>N12CCCC[C@@]2([C@@H]3CN4CCCC[C@@]4([C@H](C1)C3)[H])[H]</smiles> is A quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has the role of plant metabolite. It is also related to or classified as quinolizidine alkaloid.
The molecule <smiles>C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2OC(=O)[C@]1(O)C=C2)c1ccoc1</smiles> is Isocolumbin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)CCCCCCCCCCCCNC(C)=O</smiles> is Capsi-amide. It is also related to or classified as secondary carboxamide . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> is (10)-Gingerol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O</smiles> is Acetylshikonin.  It is also related to or classified as acetate ester . It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Boivinide A. It is also related to or classified as steroid aldehyde, cardenolide glycoside.
The molecule <smiles>CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> is (8)-Gingerol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an aryl beta-D-glucoside that is  phloretin attached to a  beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is phloretin. It is also related to or classified as aryl beta-D-glucoside, monosaccharide derivative, dihydrochalcones.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is  quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is quercetin. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as disaccharide derivative.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is  (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrahydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)c1ccoc1</smiles> is Palmatoside G. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin isolated from Cinnamomum cassia. It has the role of plant metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O</smiles> is A member of the class of  1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as carbamate ester, organochlorine insecticide, organothiophosphate insecticide, 1,3-benzoxazoles.
The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O</smiles> is A pentahydroxycyclohexanone that is cyclohexanone having five hydroxy groups located at positions 2, 3, 4, 5 and 6 (the (2R,3S,4r,5R,6S)-diastereomer). It is the resulting product of the oxidation of C-5 of myo-inositol catalyzed by a putative myo-inositol dehydrogenase Hyg17. Its functional parent is myo-inositol. It is also related to or classified as pentahydroxycyclohexanone.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is  kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is kaempferol.  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, disaccharide derivative.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> is (-)-Pinoresinol glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CCC(OC(C)=O)c1ccccc1</smiles> is 1-Phenylpropyl acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(CCOC(C)=O)C1=CC=CC=C1</smiles> is the acetate ester of 3-phenylpropan-1-ol. It has the role of metabolite. It has the role of fragrance.  It is also related to or classified as acetate ester . It is also related to or classified as benzenes.
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have alpha and beta configuration, respectively. It is also related to or classified as muricholic acids .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A monohydroxy-5beta-cholanic acid with a beta-hydroxy substituent at position 3. The 3beta-hydroxy epimer of lithocholic acid. It has the role of xenobiotic metabolite. It has the role of human metabolite. It has the role of rat metabolite. It is a conjugate acid of isolithocholate.    It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as C24-steroid, bile acid, monohydroxy-5beta-cholanic acid.
The molecule <smiles>CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1</smiles> is Schizonepetoside B. It is also related to or classified as organic heterobicyclic compound, oxacycle.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is  carthamidin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is carthamidin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone, flavanone glycoside.
The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Ca]OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O</smiles> is D-Galacturonic acid calcium salt. It is also related to or classified as carbohydrate acid derivative.
The molecule <smiles>Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C</smiles> is A xanthone glycoside that is 9H-xanthene substituted by a hydroxy group at position 3, methyl groups at positions 6 and 7, an oxo group at position 9 and a beta-D-glucopyranosyloxy group at position 1. It has the role of plant metabolite. 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 monosaccharide derivative, xanthone glycoside.
The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1OC</smiles> is A tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively. Its functional parent is flavone.  It is also related to or classified as flavonols . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as dimethoxyflavone.
The molecule <smiles>COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and a (2S)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 8 respectively. It has the role of antioxidant. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
The molecule <smiles>CC(=C)[C@@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is alpha-Allokainic acid. It is also related to or classified as dicarboxylic acid, pyrrolidinecarboxylic acid, L-proline derivative.
The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccc(O)cc1</smiles> is A flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has the role of anxiolytic drug. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone, flavone C-glycoside.
The molecule <smiles>C(C(CP(=O)(O)[H])(C(O)=O)O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid carrying an additional phosphinomethyl substituent at position 2. It has the role of bacterial metabolite. Its functional parent is malic acid. It is a conjugate acid of 2-phosphinomethylmalate(3-). It is also related to or classified as phosphinic acids, 2-hydroxydicarboxylic acid.
The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)cc1</smiles> is A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. Its functional parent is flavone. It is also related to or classified as dimethoxyflavone, dihydroxyflavone.
The molecule <smiles>[C@@]12(C(CC[C@H](C1)C(C)=C)=CC(C[C@H]2C)=O)C</smiles> is A sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has the role of fragrance. It has the role of insect repellent. It has the role of plant metabolite.   It is also related to or classified as enone . It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>C12=C[C@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is A 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol with (2S,4R,4aS,6R) stereochemistry. It has the role of plant metabolite. It is also related to or classified as 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol .
The molecule <smiles>C1(=CC=C(C(=C1)OC)O)/C=C/C(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. 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 aromatic ether, cinnamate ester.
The molecule <smiles>COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>COC(=O)CCCCCCC(=O)OC</smiles> is Dimethyl suberate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is Fortimicin KL1. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O</smiles> is an amino cyclitol glycoside that is isolated from Streptomyces kasugaensis and exhibits antibiotic and fungicidal properties. It has the role of protein synthesis inhibitor. It has the role of bacterial metabolite. It has the role of antifungal agrochemical.   It is also related to or classified as carboxamidine . It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic, monosaccharide derivative, antibiotic fungicide.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite. It is a conjugate acid of dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-). It is also related to or classified as pyrimidine nucleotide-sugar.
The molecule <smiles>[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CCC3</smiles> is an indenofuran in which the hydroxy group of the 5-deoxystrigol ABC-rings in substituted by a [(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy group. It has the role of plant metabolite. Its functional parent is 5-deoxystrigol ABC-rings. It is also related to or classified as indenofuran, strigolactone.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite. It is a conjugate acid of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-). It is also related to or classified as pyrimidine nucleotide-sugar.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N(C)C)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and alpha-D-forosamine as the sugar component. It has the role of bacterial metabolite. It is a conjugate acid of dTDP-alpha-D-forosamine(1-). It is also related to or classified as pyrimidine nucleotide-sugar.
The molecule <smiles>[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O)C(C)(C)CCC3</smiles> is an indenofuran that is (3aR,8bS)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan substituted by oxo, hydroxymethylidene, methyl, and methyl groups at positions 2, 3, 8, and 8, respectively.  It is also related to or classified as enol . It is also related to or classified as gamma-lactone . It is also related to or classified as indenofuran.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO</smiles> is A 3-oxo-5alpha-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has the role of anticonvulsant. It has the role of GABA modulator. It has the role of progesterone receptor agonist. Its functional parent is 11-deoxycorticosterone. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as mineralocorticoid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC</smiles> is Colchicoside.  It is also related to or classified as alkaloid . It is also related to or classified as acetamides, carbotricyclic compound.
The molecule <smiles>COC1=C(O)C=C2C=CC(=O)OC2=C1</smiles> is A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has the role of plant metabolite. Its functional parent is esculetin. It is also related to or classified as aromatic ether, hydroxycoumarin.
The molecule <smiles>C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is 5alpha-Pregnan-20alpha-ol-3-one. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as corticosteroid hormone.
The molecule <smiles>C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A fuconolactone that is L-fucopyranose in which the hydroxy group at position 1 is replaced by an oxo group. Its functional parent is L-fucopyranose. It is also related to or classified as fuconolactone.
The molecule <smiles>Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 3,4,5,3',4',5'-Hexachlorobiphenyl. It is also related to or classified as trichlorobenzene . It is also related to or classified as hexachlorobiphenyl.
The molecule <smiles>Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 3,4,4',5-Tetrachlorobiphenyl. It is also related to or classified as trichlorobenzene . It is also related to or classified as tetrachlorobiphenyl, monochlorobenzenes, biphenyls.
The molecule <smiles>Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl</smiles> is 2,3,4,3',4'-Pentachlorobiphenyl. It is also related to or classified as dichlorobenzene . It is also related to or classified as trichlorobenzene . It is also related to or classified as pentachlorobiphenyl.