mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)[C@@H](C)O)C)C</smiles> is a macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, an enone, a monosaccharide derivative and a polyketide. It derives from a narbonolide. It is a conjugate base of a neopikromycin(1+).
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]([C@@H](O[C@H]([C@@H]3O)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)O)CO)O)NC(=O)C)C)O)C)O)O)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue. It has a role as an antigen.
The molecule <smiles>[K+]</smiles> is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation.
The molecule <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C</smiles> is Furostane base -2h + 1o, o-hex, o-pen-dhex. It is also related to or classified as steroid saponin.
The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. Its functional parent is L-ornithine. Its functional parent is D-aspartic acid. It is also related to or classified as dipeptide .
The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C</smiles> is a phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position. It has a role as an anxiolytic drug, a sedative and a histamine antagonist. It is a member of phenothiazines, a tertiary amine, a methyl ketone and an aromatic ketone.
The molecule <smiles>CCOP(=S)(OCC)SCSCC</smiles> is phorate. 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. Its functional parent is (ethylsulfanyl)methanethiol. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])CC1=CNC2=C1C=CC=C2</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6S,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C</smiles> is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid, an enol and a member of dihydroxy-1,4-benzoquinones.
The molecule <smiles>OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC</smiles> is 10,12-tricosadiynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(CCCCCCCCC[C@@H](O)[C@H](C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCC)CCCCCCCCC</smiles> is A mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. Its functional parent is D-glucopyranose. It is also related to or classified as mycolate ester.
The molecule <smiles>C[C@@H]1[C@@H]2[C@@H](C[C@@H](O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O[C@H]7CC(=O)[C@@H](O[C@H]7O2)C</smiles> is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent and an antimicrobial agent. It is a C-glycosyl compound and an angucycline antibiotic. It derives from a tetrangomycin.
The molecule <smiles>[S@@](C[C@@H](C([O-])=O)NC(=O)C)(CC=C)=O</smiles> is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O</smiles> is phosmet. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is N-(hydroxymethyl)phthalimide.   It is also related to or classified as phthalimides . It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN</smiles> is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound.
The molecule <smiles>C1=CC=CC2=C1C(=O)/C(=C/C3=CC=C(C(=C3)O)O)/O2</smiles> is A hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. Its functional parent is 2',3,4-trihydroxy-trans-chalcone. It is also related to or classified as catechols . It is also related to or classified as hydroxyaurone.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is the hexaanion of 1D-myo-inositol 1,3,4-trisphosphate. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4-trisphosphate.
The molecule <smiles>OC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2,3 and 5 are substituted by chloro groups. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2,3,5-trichlorobenzoate.  It is also related to or classified as trichlorobenzene . It is also related to or classified as chlorobenzoic acid.
The molecule <smiles>CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O</smiles> is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is an aminopyridine, an organofluorine compound, a secondary amino compound, a tertiary alcohol, a member of 1,3,5-triazines and an aromatic amine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(=O)([C@@H](N)CC1=CC=C(C=C1)O)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C1=C([N+](=CN1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N</smiles> is an imidazolium ion resulting from the protonation of the 3-position of the imidazole moiety of 5-aminoimidazole ribonucleoside. The major species at pH 7.3. It is a conjugate acid of a 5-aminoimidazole ribonucleoside.
The molecule <smiles>[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O</smiles> is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. Its functional parent is alliin. It is a conjugate acid of N-acetylalliin(1-).  It is also related to or classified as sulfoxide . It is also related to or classified as N-acetyl-L-amino acid, olefinic compound, L-cysteine derivative, L-alanine derivative.
The molecule <smiles>CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O</smiles> is a carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is a saturated fatty acid, a carbocyclic fatty acid and a long-chain fatty acid.
The molecule <smiles>N[C@H](CCC(O)=O)C(O)=O</smiles> is an optically active form of glutamic acid having D-configuration. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of D-glutamate(1-). It is also related to or classified as D-alpha-amino acid . It is also related to or classified as glutamic acid .
The molecule <smiles>C(/C(=C/C=C(\\C(=O)O)/[O-])/C(=O)[O-])C(=O)[O-]</smiles> is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that is the conjugate base of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid It is a conjugate base of a (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid.
The molecule <smiles>CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is glucoerysolin. Its functional parent is butylglucosinolate. It is also related to or classified as sulfone .
The molecule <smiles>C[C@H]1CCC/C=C/[C@H]2CC[C@@H]([C@H](O2)CC(=O)O1)O</smiles> is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1R,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a macrolide, a secondary alcohol, a bridged compound and a cyclic ether.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid.
The molecule <smiles>CS(=O)C=CCC/C(=N/S(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a glucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur. It is a glucosinolic acid and a sulfoxide. It derives from a gluconapin. It is a conjugate acid of a glucoraphenin(1-).
The molecule <smiles>[C@@H](C(=O)[O-])(C=C)[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-vinylglycine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)COS(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
The molecule <smiles>CC(C)C1=CC=CC=C1O</smiles> is a member of the class of phenols carrying an isopropyl group at position 2. It derives from a hydride of a cumene.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)N</smiles> is a synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has a role as an anticoagulant and an EC 3.4.21.5 (thrombin) inhibitor.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(=O)O2)O)O)O</smiles> is the 6-O-sinapoyl derivative of D-glucono-1,5-lactone. It has a role as a plant metabolite. It derives from a D-glucono-1,5-lactone and a trans-sinapic acid.
The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. Its functional parent is D-glutamic acid. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>Cc1cc(ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F</smiles> is flubendiamide. It has the role of ryanodine receptor modulator. Its functional parent is phthalamide. It is also related to or classified as organofluorine insecticide.
The molecule <smiles>CCO[C@@H]1C=C2[C@@H]3[C@H]([C@@H](CC[C@@]3(CC[C@]2([C@]4([C@H]1[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an ether and a secondary alcohol. It derives from a hydride of an ursane.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O</smiles> is an organic sodium salt which is the tetrasodium salt of eritoran. It is also related to or classified as organic sodium salt.
The molecule <smiles>[As][As]</smiles> is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is an arsenic hydride and a member of diarsenes.
The molecule <smiles>S(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@@H](O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C</smiles> is (9z,12z,15z-octadecatrienoyl) coenzyme a. It is also related to or classified as long-chain fatty acyl-CoA .
The molecule <smiles>CC(C)CCCCCCCCCC(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isotridecanoic acid.
The molecule <smiles>C(CCCCCCCCCC(O)C(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> is A mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain. It is also related to or classified as mycolic acid.
The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O</smiles> is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from an alpha-ergocryptine. It derives from a hydride of an ergotaman.
The molecule <smiles>C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-]</smiles> is A phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C4C=CC(=O)OC4=C3)CO)O</smiles> is a guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a primary alcohol, a member of coumarins, a member of guaiacols and a pyranobenzodioxin. It derives from an esculetin and a guaiacylglycerol.
The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-L-mannose(2-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)CC5CCNCC5</smiles> is Isoflavone base + 1o, 1meo, o-hex+c7h12no. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a plant metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanin betaine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2C[C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-deoxy-beta-D-xylo-hexopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](CC)C(C)C</smiles> is A stigmastane sterol that is sitosterol substituted by a hydroxy group at position 22S. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as (22S)-22-hydroxy C29-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as stigmastane sterol, phytosterols.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)NC3CCCC3</smiles> is LSM-40855. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-hexaacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
The molecule <smiles>O([C@H]1[C@H](OC2=C(C1)C(O)=CC(O)=C2C3NC(=O)CC3)C4=CC(O)=C(O)C=C4)[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)CO</smiles> is Davallioside A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N1(C(=C(N=C1)C#N)N)C(=O)[H]</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is also related to or classified as nitrile . It is also related to or classified as aminoimidazole, N-acylimidazole, primary amino compound.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N</smiles> is a dipeptide formed from L-lysine and L-valine residues. It has a role as a metabolite. It derives from a L-lysine and a L-valine.
The molecule <smiles>C(\C=C\C=C\[C@H]1[C@@H](O1)C/C=C\C/C=C\CC)=C\C/C=C\CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 13S,14S-epoxy-DHA, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosahexaenoate, polyunsaturated fatty acid anion, docosanoid anion.
The molecule <smiles>C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 3 and 4. The precursor of 3',4'-dihydroxyaurone. Its functional parent is trans-chalcone. It is a conjugate acid of 2',3,4-trihydroxy-trans-chalcone(1-). It is also related to or classified as chalcones . It is also related to or classified as catechols .
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)Br)[O-]</smiles> is a monohydroxybenzoate that is the conjugate base of 3-bromo-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 3-bromo-4-hydroxybenzoic acid.
The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N</smiles> is A 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is  is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has the role of antineoplastic agent. It has the role of platelet aggregation inhibitor. It is also related to or classified as aminoimidazole, 1-ribosylimidazolecarboxamide, nucleoside analogue.
The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]</smiles> is a bromide salt consisting of two bromide ions and one pancuronium dication. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It contains a pancuronium.