mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)NCCC=O)SC</smiles> is a diamine and an aldehyde. It has a role as a metabolite and an antifouling biocide. It derives from a hydride of a 1,3,5-triazine.
The molecule <smiles>ClC1=NC(=CC(=C1)C(O)=O)C</smiles> is 2-Chloro-6-methylisonicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC</smiles> is a member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has a role as an antidepressant, an antiemetic, an antipsychotic agent and a dopaminergic antagonist. It is a N-alkylpyrrolidine, a sulfonamide and a member of benzamides.
The molecule <smiles>[Cu++].C1CNCCNCCCNCCNC1</smiles> is (1,4,8,11-tetraazacyclotetradecane)copper(2+).  It is also related to or classified as coronate . It is also related to or classified as copper coordination entity.
The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with acetic acid. It is a fentanyl analog that has emerged as a drug of abuse and linked to numerous deaths in North America. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide .   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as acetamides, piperidines, tertiary amino compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#30 and a (3R,16R)-3,16-dihydroxymargaric acid. It is a conjugate acid of a bhas#30(1-).
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is the 5alpha-stereoisomer of androstane-3,17-dione. It has a role as a mouse metabolite. It is a 3-oxo-5alpha-steroid and an androstane-3,17-dione.
The molecule <smiles>ClC=1N=CNC(=O)C1</smiles> is 6-Chloro-4-pyrimidinol. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
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](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear amino trisaccharide having beta-D-galactose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O</smiles> is a glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units. It has a role as a plant metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Azaleatin 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O)O</smiles> is A leukotriene with formula C23H39NO6S that results from the metabilism of leukotriene B4 by human keratinocytes. It has the role of human xenobiotic metabolite. It is a conjugate acid of (12R)-hydroxy-10,11-dihydroleukotriene E4(1-). It is also related to or classified as diol . It is also related to or classified as leukotriene .  It is also related to or classified as secondary alcohol . It is also related to or classified as L-cysteine thioether, amino dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>ClC1=NC=NC=2SC=CC21</smiles> is 4-Chlorothieno[2,3-d]pyrimidine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)[O-])O)O)O</smiles> is the conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3. It derives from a (-)-quinate. It is a conjugate base of a 4-O-feruloyl-D-quinic acid.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O</smiles> is a pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a D-ribosylnicotinate.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)OC)NC(=O)OC</smiles> is a ribonucleotide that is the 5'-monophosphate derivative of wybutosine. It is a ribonucleotide, a methyl ester, a carbamate ester and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>ClC1=NC=CC(CO)=C1</smiles> is (2-Chloro-4-pyridinyl)methanol. It is also related to or classified as organohalogen compound . It is also related to or classified as pyridines.
The molecule <smiles>C(CCCCCCCC(=O)[O-])CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. The major species at pH 7.3. It is a conjugate base of a 16-(beta-D-glucopyranosyloxy)hexadecanoic acid.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a 3'-dephospho-CoA(2-).
The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is the conjugate base of rosmarinic acid; major species at pH 7.3. It is a conjugate base of a rosmarinic acid.
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O)C</smiles> is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has been isolated from the whole plant of Ophioglossum pedunculosum and exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a beta-D-glucoside, a disaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
The molecule <smiles>C(N1[C@@H](C)CC[C@H]1C2=NC=3C=CC=4C=C5C6=CC=C(C7=CN=C([C@@H]8C[C@H](COC)CN8C(=O)[C@@H](C=9C=CC=CC9)NC(=O)OC)N7)C=C6COC5=CC4C3N2)(=O)[C@H](C(C)C)NC(=O)OC</smiles> is A complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes. It has the role of antiviral drug. It has the role of hepatitis C virus nonstructural protein 5A inhibitor.   It is also related to or classified as ether . It is also related to or classified as carbamate ester, imidazoles, ring assembly, organic heteropentacyclic compound, N-acylpyrrolidine, L-valine derivative.
The molecule <smiles>CC(C)N1C=NC2=C(N=C(N=C21)NCCCO)NCC3=CC=CC=C3</smiles> is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.
The molecule <smiles>Cl/C=C\C(O)=O</smiles> is Cis-3-chloroacrylic-acid. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3.[Na+]</smiles> is the sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It contains a fosinopril(1-).
The molecule <smiles>[218Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 218.008966 and half-life of 3.10 min. It is also related to or classified as polonium atom .
The molecule <smiles>C(=O)(C1=CC=C(C=C1)OC2=CC=CC=C2)NCC=3N=CC=CC3</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as benzamides, pyridines, aromatic ether.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2</smiles> is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It derives from a benzoic acid.
The molecule <smiles>C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has the role of Escherichia coli metabolite. Its functional parent is 4-methylthio-2-oxobutanoic acid. It is a conjugate acid of S-adenosyl-4-methylthio-2-oxobutanoate. It is also related to or classified as organic cation, sulfonium compound.
The molecule <smiles>[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1</smiles> is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has the role of anti-arrhythmia drug. It has the role of parasympatholytic. It has the role of antispasmodic drug. Its functional parent is 3-quinuclidinol. Its functional parent is benzilic acid. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is the 7-O-beta-D-galactopyranosyl derivative of acacetin. It is isolated from the flowering heads of Chrysanthemum morifolium and has been found to possess potent anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a glycosyloxyflavone, a monohydroxyflavone, a monomethoxyflavone and a beta-D-galactoside. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Co+2]</smiles> is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is nitrate. It is an inorganic nitrate salt and a cobalt salt. It contains a cobalt(2+).
The molecule <smiles>ClC1=C(N)C=CC(=C1)C#N</smiles> is 4-Amino-3-chlorobenzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>[C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3. It is also related to or classified as a tetracycline zwitterion . It is also related to or classified as zwitterion .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position. It has a role as an epitope.
The molecule <smiles>[H]C(=C([H])C(OC)=C1C(=O)C(OC)=C(OC)C1=O)C=2C=CC=CC2</smiles> is methyllinderone. It has the role of anti-inflammatory drug. It has the role of antineoplastic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a CDP-1,2-dilinoleoyl-sn-glycerol(2-).
The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-arginine. It is a conjugate base of a Phe-Arg(1+).
The molecule <smiles>ClC=1N=C(N)C(F)=CN1</smiles> is 4-Amino-2-chloro-5-fluoropyrimidine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN</smiles> is a tripeptide composed of glycine, glycine and L-leucine residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>[217Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 217.006253 and half-life of < 10 s. It is also related to or classified as polonium atom .
The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1NCC2=CN(C3=C2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents.
The molecule <smiles>COC1=C(C2=C(C=C[C@@H](O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC</smiles> is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has S configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (R)-iclaprim.
The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)(C3=NC=CS3)O</smiles> is an oxindole that is indolin-2-one substituted at position 3 by thiazol-2-yl and hydroxy groups. It has a role as a metabolite. It is a member of 1,3-thiazoles, a tertiary alcohol and a member of oxindoles. It derives from an indolin-2-one.
The molecule <smiles>CC(=O)CC(C)(C)S</smiles> is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.
The molecule <smiles>N1N=C(N)C=C1CC</smiles> is 3-Amino-5-ethyl-1H-pyrazole. It is also related to or classified as dicarboximide . It is also related to or classified as heterocyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and a tetracosanoic acid.
The molecule <smiles>CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C</smiles> is a carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a neuroprotective agent and a cholinergic drug. It is a carbamate ester and a tertiary amino compound. It is a conjugate base of a rivastigmine(1+).
The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO</smiles> is antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes. It has the role of anxiolytic drug. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of antibacterial drug. It has the role of bacterial metabolite. It is a conjugate acid of clavulanate. It is also related to or classified as oxapenam .
The molecule <smiles>CC1=CC(=CC(=O)N1)C(=O)C</smiles> is a pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a pyridone, a methyl ketone and an aromatic ketone.
The molecule <smiles>N1([C@H](C(N)=O)CC)C(C[C@H](C1)CCC)=O</smiles> is A non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has the role of anticonvulsant. Its functional parent is L-alpha-aminobutyric acid. It is also related to or classified as gamma-lactam, non-proteinogenic amino acid derivative.
The molecule <smiles>COCC(=O)CO</smiles> is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. It derives from a dihydroxyacetone and an acetone.
The molecule <smiles>Cl.O(C(=O)C=1C=C(CN)C=CC1)C</smiles> is 3-Aminomethylbenzoic acid methyl ester hydrochloride. It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCC#CC/C=C\\CCCCCCCC(=O)O</smiles> is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of a crepenynate.
The molecule <smiles>[C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of 5a,11a-dehydrooxytetracycline; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a tautomer of a N(2)-acetyl-L-ornithine.
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)=C3)C5=CC(OC)=C(OC)C=C5)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=CC(=C1)Cl)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monochlorobenzenes.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C(O)=O)O)O</smiles> is A tetrasaccharide consisting of alternating D-glucuronic acid and D-xylosyl residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1.  It is also related to or classified as tetrasaccharide . It is also related to or classified as carbohydrate acid.
The molecule <smiles>NC(=N)NCCCC1NC(=O)C2CCCN2C1=O</smiles> is A homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of proline with the acid and amino groups of arginine. It is found in the deep-sea sponge Geodia barretti. It has the role of animal metabolite. It has the role of marine metabolite. Its functional parent is proline. Its functional parent is arginine.   It is also related to or classified as dipeptide . It is also related to or classified as guanidines, homodetic cyclic peptide, pyrrolopyrazine.
The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C1N=CNC2=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of one inosine, one guanosine, one cytidine, one 1-methylinosine and one uridine residue connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus..
The molecule <smiles>CCCC(=O)SCC[N+](C)(C)C</smiles> is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.
The molecule <smiles>COC1=C(C=CC(=C1)CC=C)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a eugenol sulfate.
The molecule <smiles>C[C@H](N)C(=O)c1ccccc1</smiles> is the S stereoisomer of 2-aminopropiophenone. It has the role of central nervous system stimulant. It has the role of psychotropic drug. It is also related to or classified as 2-aminopropiophenone . It is also related to or classified as monoamine alkaloid.
The molecule <smiles>BrC1=CC=2NC=C(C[C@@H]([NH3+])C([O-])=O)C2C=C1</smiles> is bromotryptophan derivative present in Geodia Barretti. It is also related to or classified as organic molecular entity.
The molecule <smiles>CSCCCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tetrahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a tetrahomomethionine zwitterion. It is a tautomer of a L-tetrahomomethionine.