mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CSCCCCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxypentahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-pentahomomethioninate.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid taurine conjugate derived from beta-muricholic acid. It has a role as a human metabolite and a rat metabolite. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It derives from a beta-muricholic acid. It is a conjugate acid of a tauro-beta-muricholate.
The molecule <smiles>C1CCCN(CC1)CCCCCC(=O)C=NO</smiles> is 7-(1-azepanyl)-2-oxoheptanal oxime. It is also related to or classified as aldoxime . It is also related to or classified as azepanes, tertiary amino compound.
The molecule <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CCC(C(O3)=O)(OC(C=6C=CC=CC6)=O)C)N=CC=C5)=O)(C)O4)C)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as macrolide .    It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, benzoate ester, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>O(CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C[C@@H](COP([O-])(=O)[O-])O</smiles> is dianion resulting from the reduction of all double bonds of sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-), in which all stereocenters have (R)-configuration. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->3)-D-GlcpNAc in which the N-acetylaminoglucose moiety has alpha configuration. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as beta-D-Galp-(1->3)-D-GlcpNAc .
The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O</smiles> is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.
The molecule <smiles>C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O</smiles> is a glutamic acid derivative that is L-glutamic acid with a methyl and a hydroxy group replacing the two hydrogens at position 4. It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid and a tertiary alcohol.
The molecule <smiles>N12[C@@]([C@@H](C1=O)N)(SCC(=C2C(O)=O)COC(C)=O)[H]</smiles> is the  alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. Its functional parent is cephalosporanic acid. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[NH3+]CCC[C@@H]([NH3+])C([O-])=O</smiles> is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of D-ornithine.  It is also related to or classified as ornithinium(1+) . It is also related to or classified as ammonium ion derivative, amino-acid cation.
The molecule <smiles>O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A L-idopyranuronic acid with an alpha-configuration at the anomeric position. It is a conjugate acid of alpha-L-iduronate. It is also related to or classified as L-idopyranuronic acid .
The molecule <smiles>OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O</smiles> is demethylsulochrin. Its functional parent is benzophenone. It is a conjugate acid of demethylsulochrin(1-). It is also related to or classified as benzoic acids.
The molecule <smiles>O=C(O)CCCCC(=O)OCC(C)(C)CO</smiles> is neopentyl glycol adipate. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position.  It is also related to or classified as organobromine compound . It is also related to or classified as monocarboxylic acid, monohydroxyanthraquinone.
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=C\CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is cis-dec-3-enoyl-CoA(4-). It is also related to or classified as cis-3-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1CC(=O)N(C1=O)Cl</smiles> is a five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. It is a pyrrolidinone and a dicarboximide. It derives from a succinimide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius. It has a role as a pheromone, a plant metabolite and a volatile oil component.
The molecule <smiles>CNC(O)=O</smiles> is an amino acid consisting of carbamic acid having an N-methyl substituent. It has the role of bacterial xenobiotic metabolite. Its functional parent is carbamic acid. It is a conjugate acid of methylcarbamate. It is also related to or classified as amino acid.
The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding alpha-L-idopyranuronoside. Its functional parent is alpha-L-iduronic acid. Its functional parent is N-acetyl-beta-D-galactosamine 4-sulfate. It is also related to or classified as amino disaccharide, iduronic acids, oligosaccharide sulfate, glycosylgalactose derivative.
The molecule <smiles>O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1</smiles> is cis-stilbene oxide. It is also related to or classified as stilbene oxide . It is also related to or classified as epoxide .
The molecule <smiles>C1=CC(=Cc2ccc[nH]2)N=C1</smiles> is A dipyrrin that consists of pyrrole bearing a pyrrol-2-ylidenemethyl substituent at the 2-position. It is also related to or classified as dipyrrins .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)[O-])O</smiles> is a hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid.
The molecule <smiles>NC(=O)OCC(O)COc1ccc(Cl)cc1</smiles> is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has the role of muscle relaxant. Its functional parent is carbamic acid. Its functional parent is chlorphenesin.  It is also related to or classified as secondary alcohol . It is also related to or classified as carbamate ester, monochlorobenzenes.
The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)NC(C)=O)O)OS(O)(=O)=O)CO</smiles> is A galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as galactosamine sulfate.
The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)OC</smiles> is a beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen glucuronide.
The molecule <smiles>CC(=CC[C@@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C)/C)/C)C(C)(C)O)C</smiles> is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a triol.
The molecule <smiles>CCCCCCCCC(C)O</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 2. It has the role of nematicide. It has the role of animal metabolite. It has the role of bacterial metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as decanol.
The molecule <smiles>COc1cc(cc(O)c1O)C(O)=O</smiles> is A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether. Its functional parent is gallic acid. It is a conjugate acid of 3-O-methylgallate.  It is also related to or classified as catechols . It is also related to or classified as benzoic acids.
The molecule <smiles>CC1=C(C=C(C=C1)N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)NC3=CC=CC=N3)C</smiles> is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(2-pyridinyl)pentanediamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21</smiles> is rheadan. It is also related to or classified as benzazepine alkaloid, benzazepine alkaloid fundamental parent.
The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. Its functional parent is beta-D-glucuronic acid. Its functional parent is N-acetyl-beta-D-galactosamine 4-sulfate. It is also related to or classified as amino disaccharide, glucuronic acids, oligosaccharide sulfate, glycosylgalactose derivative.
The molecule <smiles>Cn1nccc1C(O)=O</smiles> is A member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. It has the role of metabolite. Its functional parent is N-methylpyrazole. It is also related to or classified as monocarboxylic acid, pyrazoles.
The molecule <smiles>CC1(CCCC(O1)(C)C=C)C</smiles> is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound.
The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate.
The molecule <smiles>Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O</smiles> is tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal  microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[Xe][Au++]([Xe])([Xe])[Xe]</smiles> is tetraxenonogold(2+). It is also related to or classified as gold coordination entity, xenon molecular entity.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H]1O</smiles> is the furanose form of D-arabinose. It is also related to or classified as D-arabinose .
The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=6C=NC=CC6)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. Its functional parent is nicotinic acid. It is also related to or classified as macrolide .    It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, benzoate ester, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>C1CC(OC1)CNC(=O)C2=CC=C(O2)CS(=O)(=O)CC3=CC=C(C=C3)F</smiles> is 5-[(4-fluorophenyl)methylsulfonylmethyl]-N-(2-oxolanylmethyl)-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CC(C)N=C=NC(C)C</smiles> is A carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has the role of peptide coupling reagent. It is also related to or classified as carbodiimide .
The molecule <smiles>C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OP(=O)(O)OP(=O)(O)O</smiles> is a monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (+)-borneol. It is a conjugate acid of a (+)-bornyl diphosphate(3-). It is an enantiomer of a (-)-bornyl diphosphate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O</smiles> is a disaccharide that is D-glycopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose.
The molecule <smiles>C1CCC(CC1)N=C=NC1CCCCC1</smiles> is A carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms. It has the role of ATP synthase inhibitor. It has the role of cross-linking reagent. It has the role of peptide coupling reagent. It is also related to or classified as carbodiimide .
The molecule <smiles>CSCC[C@H](NC([O-])=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO</smiles> is A D-arabinofuranose that has alpha-configuration at the anomeric carbon. It is also related to or classified as D-arabinofuranose .
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>OC(=O)c1cccnc1</smiles> is A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has the role of metabolite. It has the role of vasodilator agent. It has the role of antilipemic drug. It has the role of antidote. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human urinary metabolite. It has the role of EC 3.5.1.19 (nicotinamidase) inhibitor. It is a conjugate acid of nicotinate. It is also related to or classified as vitamin B3, pyridine alkaloid, pyridinemonocarboxylic acid.
The molecule <smiles>O=C(OC)C1=CC=C(OS(=O)(=O)O)C(OC)=C1</smiles> is methyl vanillate sulfate.   It is also related to or classified as acetate ester . It is also related to or classified as methoxybenzoic acid, aryl sulfate.
The molecule <smiles>COC(=O)N1CCC(C1)CO</smiles> is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.
The molecule <smiles>C(C(=O)O)NC(CO)(CO)CO</smiles> is a Good's buffer substance, pKa = 8.15 at 20 ℃. It derives from a member of tris and a glycine. It is a tautomer of a N-tris(hydroxymethyl)methylammonioacetate.
The molecule <smiles>[O-]C(=O)\C=C/C([O-])=O</smiles> is A C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-). It has the role of plant metabolite.  It is also related to or classified as butenedioate . It is also related to or classified as C4-dicarboxylate . It is also related to or classified as maleate.
The molecule <smiles>CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1</smiles> is A chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has the role of geroprotector. It has the role of antilipemic drug. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is benzophenone.   It is also related to or classified as isopropyl ester . It is also related to or classified as chlorobenzophenone, aromatic ether, monochlorobenzenes.
The molecule <smiles>Cc1ccc(cc1)N=C=Nc1ccc(C)cc1</smiles> is A carbodiimide compound having a 4-methylphenyl substituent on both nitrogen atoms. It has the role of reagent. It is also related to or classified as carbodiimide .
The molecule <smiles>CC(C)(CC(CC(Cl)(Cl)Cl)Br)C1OCCO1</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl group. It is a dioxolane, a cyclic acetal, an organobromine compound and an organochlorine compound. It derives from a hydride of a 1,3-dioxolane.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C(=O)[O-])N</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-aminophenylglyoxylic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a steroid sulfate that is testosterone substituted by a sulfoxy group at position 17. It has a role as a human urinary metabolite. It is an androstanoid, a steroid sulfate and a 3-oxo-Delta(4) steroid.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetyl-D-glucosamine that has alpha-configuration at the anomeric centre. It is also related to or classified as N-acetyl-D-glucosamine .
The molecule <smiles>ClC1=CN([C@@H]2O[C@@H]([C@@H](F)C2)CO)C(=O)N=C1N</smiles> is Cytidine, 5-chloro-2',3'-dideoxy-3'-fluoro-. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>NC(=O)C(N)=O</smiles> is A dicarboxylic acid diamide of oxalic acid. Its functional parent is oxalic acid. It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> is A tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is also related to or classified as tetrapyrrole fundamental parent, bacteriochlorins.
The molecule <smiles>Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1</smiles> is A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. It is also related to or classified as organonitrogen heterocyclic compound, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>C1[C@@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>COC1=C(C=C(C(=C1)C=C(C#N)C(=O)NCC2CCCO2)[N+](=O)[O-])OC</smiles> is 2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-oxolanylmethyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3</smiles> is tubocuraran. It is also related to or classified as benzylisoquinoline alkaloid, benzyltetrahydroisoquinoline, isoquinoline alkaloid fundamental parent.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residues in (alpha-1->3) linkage. Its functional parent is alpha-D-galactose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide, glycosylglucose derivative.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OCC(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is a C-nitro compound, a glutathione derivative, an organic sulfide and an aromatic ether.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O</smiles> is a cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles, a cyclitol ester and an indoleacetic acid ester conjugate. It derives from a myo-inositol.
The molecule <smiles>O1N(OC(=O)CC[C@@H](N)C1=O)C(=O)N</smiles> is Urea glutamate. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCN(CC)C(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br</smiles> is 5-(4-bromophenyl)-N,N-diethyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of D-glucosylsphingosine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O</smiles> is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has the role of chromogenic compound. Its functional parent is 4-nitrocatechol. It is also related to or classified as aryl sulfate, 4-nitrophenols.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O</smiles> is A galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of N-acetyl-beta-D-galactosamine 6-sulfate(1-). It is also related to or classified as galactosamine sulfate.