mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC</smiles> is a glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has a role as a lysophosphatidic acid receptor 3 agonist. It is an organic thiophosphate, a glycerophospholipid and an ether lipid. It derives from an oleic acid.
The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C(OC)=O)C)(C)C</smiles> is major species at pH 7.3. Its functional parent is (11R)-carlactonoate. It is also related to or classified as methyl ester .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C</smiles> is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, an organic heterotricyclic compound and a spiroketal.
The molecule <smiles>C[C@H](C(=O)NC1=CC=CC=C1C(=O)N[C@H](CCS)O)N</smiles> is a member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has a role as an antifungal agent, a fungal metabolite and an antineoplastic agent. It is a member of benzamides, an organic hydroxy compound, a thiol, a secondary carboxamide and a primary amino compound. It derives from a D-alanine.
The molecule <smiles>N=1C=CC=CC1C2=NC(=CC(=C2)C3=CC=C(C=C3)C)C4=NC=CC=C4</smiles> is 4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine. It has the role of antimicrobial agent. It is also related to or classified as terpyridines.
The molecule <smiles>CC1(C)CON(CC2=CC=C(Cl)C=C2Br)C1=O</smiles> is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-bromo-4-chlorobenzyl group at position 2 and two methyl groups at position 4. It is DOXP-inhibiting herbicide developed by KingAgroot with both foliar and soil activity, and expected to be launched in China in 2025. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as bromobenzenes, isoxazolidinone, monochlorobenzenes.
The molecule <smiles>COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> is the conjugate base of magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1c2ccccc2C(=O)c2ccccc12</smiles> is an anthraquinone that is anthracene in which positions 9 and 10 have been oxidised to carbonyls. It is also related to or classified as anthraquinone.
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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. It derives from a ganglioside GM1.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@H]5[C@@H]4O[C@](OC5)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]6[C@@H]([C@H]([C@@H]7[C@H](O6)CO[C@@](O7)(C)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)N)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O)NC(=O)C)O)O)CO)NC(=O)C)O)N</smiles> is an oligosaccharide derivative consisting of two [2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy branched tetrasaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
The molecule <smiles>O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A sphingomyelin obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as sphingomyelin .
The molecule <smiles>C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C([O-])=O)C)(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic acetal.
The molecule <smiles>CCC(CN1CCOCC1)[N+](=O)[O-]</smiles> is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has a role as an antimicrobial agent and an allergen.
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)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4N)O</smiles> is a member of the class of benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and an anthranilic acid. It is a conjugate acid of an anthraniloyl-CoA(4-).
The molecule <smiles>C1C=CC=N1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is also related to or classified as pyrrole .
The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> is Epicoccin R. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)O)CC3=CC=C(C(=C3)O)OC)C</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a 4'-methoxyisoflavone that is formononetin attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a formononetin.
The molecule <smiles>C1=CC=C(C(=C1)O)OC(=O)/C=C\\C=C(/C(=O)O)\\O</smiles> is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate.
The molecule <smiles>CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CN=CN=C5</smiles> is a member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group. It is a member of pyrimidines, a nitrile, an imidazoquinoline and a member of ureas.
The molecule <smiles>C12=C(CC(C3=C(C=C(C(=C3)O)O)CCN(C1)C)=O)C=CC(=C2OC)OC</smiles> is vaillantine. It is also related to or classified as aromatic ether, organic heterotetracyclic compound, dibenzazecine alkaloid, cyclic ketone, tertiary amino compound, cyclic acetal.
The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl</smiles> is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It derives from an imipramine. It is a conjugate base of a clomipramine(1+).
The molecule <smiles>Clc1cccc(Cl)c1NC1=NCCN1</smiles> is A clonidine that is 4,5-dihydro-1H-imidazol-2-amine in which one of the amino hydrogens is replaced by a 2,6-dichlorophenyl group.  It is also related to or classified as imidazoline . It is also related to or classified as clonidine.
The molecule <smiles>C[NH+](C)C(CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of protons from the amino to the carboxy groups of 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. It is a tautomer of a 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from a L-aspartic acid and a L-isoleucine.
The molecule <smiles>NC(=N)Nc1ccc(cc1)C(O)=O</smiles> is benzoic acid substituted at the para position by a guanidino group. It is also related to or classified as benzoic acids, guanidines.
The molecule <smiles>N12[C@](C3=C(CC1)C=C(C(=C3)O)O)(CC4=C(C2)C(=C(C=C4)OC)O)[H]</smiles> is (S)-3-O-demethylscoulerine. It is also related to or classified as berberine alkaloid, organic heterotetracyclic compound.
The molecule <smiles>C=1C=CC(=CC1)C(=O)OCC</smiles> is A benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of fragrance. It is also related to or classified as ethyl ester . It is also related to or classified as benzoate ester.
The molecule <smiles>c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> is porphyrin. It has the role of metabolite. It is also related to or classified as porphyrins . It is also related to or classified as tetrapyrrole fundamental parent.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O</smiles> is a peptide and carboxamide that is L-leucyl-L-phenylalaninamide, L-Leu-L-Phe-NH2, which has been acylated on the N-terminus by a Phe-Phe hydroxyethylene dipeptide isotere, 2R-benzyl-5S-tert-butoxycarbonylamino-4R-hydroxy-6-phenylhexanoic acid. Compounds based on the structure of L-685,458 are potent inhibitors of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease. It has a role as a peptidomimetic and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a secondary alcohol, a peptide, a carbamate ester and a monocarboxylic acid amide. It contains a tert-butoxycarbonyl group.
The molecule <smiles>CCCCCCCCCCCCCCCC([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])CC(=O)[O-])C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of uroporphyrin III; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CC[NH+]3C)[C@H]1O5</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of oripavine; Major species at pH 7.3. It is a conjugate acid of oripavine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has a role as an antiviral drug, a prodrug and an anticoronaviral agent. It is a carboxylic ester, a pyrrolotriazine, a nitrile, a phosphoramidate ester, a C-nucleoside and an aromatic amine. It derives from a GS-441524.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of an N-acetyl-beta-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the four triphosphate OH groups of dTTP; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO</smiles> is Allivicin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C=C/CCCCC)=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 15-deoxy-Delta(12,14)-prostaglandin J2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is 15-deoxy-Delta(12,14)-prostaglandin J2(1-). It is also related to or classified as prostanoid anion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of alpha-L-fucopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-L-fucose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is also related to or classified as 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprising fifteen deoxythymidylic acid residues linked 5'->3'. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a lanosterol.
The molecule <smiles>C[C@@H]1\C=C(C=C)/C(=O)O[C@@H]2CCN(C)C\C=C(\COC(=O)[C@@]1(C)OC(C)=O)C2=O</smiles> is Clivoline. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> is 1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CO</smiles> is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)C(=CC2=CC3=C(C(=O)N(C3=O)C4C(=O)NC(=O)CC4)C=C2)C(=O)/C=C/C5=CC(=C(C=C5)O)OC)O</smiles> is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is an aromatic ether, a dicarboximide, an enone, a member of isoindoles, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide.
The molecule <smiles>CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1</smiles> is A member of the class of  barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5. It is also related to or classified as barbiturates .
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38941. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enol ether, a member of 1,4-benzoquinones and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.
The molecule <smiles>C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2</smiles> is an organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions. It has the role of antineoplastic agent. It has the role of photosensitizing agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is also related to or classified as organic cation.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as lauroyl. It is a triacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid and a dodecanoic acid.
The molecule <smiles>CC1C(NC(=O)N1)CCCCCC(=O)O</smiles> is a hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas and an imidazolidinone. It derives from a hexanoic acid. It is a conjugate acid of a dethiobiotin(1-) and a (4R,5S)-dethiobiotin(1-).
The molecule <smiles>S1SSSSSSS1</smiles> is A homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has the role of fungal metabolite. It has the role of bacterial metabolite. It is also related to or classified as elemental sulfur, homomonocyclic compound.
The molecule <smiles>C(CNC(N)=[NH2+])CS(=O)(=O)[O-]</smiles> is zwitterionic form of 3-guanidinopropane sulfonic acid arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.