mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=C1CCC(=O)O1</smiles> is alpha'-angelica lactone.  It is also related to or classified as gamma-lactone . It is also related to or classified as butan-4-olide.
The molecule <smiles>CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3=CC(=C(C(=C3)F)F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to control a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, a member of biphenyls, a member of pyrazoles, a trifluorobenzene and an anilide fungicide.
The molecule <smiles>CN1C=CN=C1C(=O)O</smiles> is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively. It has a role as a metabolite.
The molecule <smiles>COC1=CC=CC(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=C1O</smiles> is A sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis. It has the role of platelet aggregation inhibitor. It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. Its functional parent is 2-aminobenzothiazole.  It is also related to or classified as phenols . It is also related to or classified as sulfonamide . It is also related to or classified as monomethoxybenzene, benzothiazoles, substituted aniline, secondary amino compound.
The molecule <smiles>C=1C=CC=C2C3=CC=C4C(=CC=CC4=C3C=CC21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite. It is also related to or classified as hydroxychrysene.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-gucoopyranose units by (2->3), (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It corresponds to the carbohydrate portion of ganglioside GM1b. It is also related to or classified as neuraminic acids, amino pentasaccharide.
The molecule <smiles>[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid anion.
The molecule <smiles>CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21</smiles> is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has the role of non-steroidal anti-inflammatory drug. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of photosensitizing agent. It is also related to or classified as organochlorine compound . It is also related to or classified as carbazoles.
The molecule <smiles>C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O</smiles> is an aminopyrrolidine that is pyrrolidine substituted by (2S)-2-aminopropanoyl, amino, carboxy, and 3-boronopropyl groups at positions 1, 3, 3, and 4 (the 3R,4S-stereoisomer). It is a selective arginase inhibitor being developed by Calithera Biosciences for the treatment of solid tumours. It has the role of EC 3.5.3.1 (arginase) inhibitor. It has the role of antineoplastic agent. It has the role of immunomodulator. It is also related to or classified as boronic acids . It is also related to or classified as N-acylpyrrolidine, pyrrolidinecarboxylic acid, aminopyrrolidine, primary amino compound, amino monocarboxylic acid.
The molecule <smiles>CCCCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by an octyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an octylsulfamate.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3. It is a conjugate base of a glucosyl-(heptosyl)2-(KDO)2-lipid A.
The molecule <smiles>NC(=O)\C=C/C(O)=O</smiles> is A dicarboxylic acid monoamide of maleamic acid. It has the role of Escherichia coli metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is maleic acid. It is a conjugate acid of maleamate. It is also related to or classified as dicarboxylic acid monoamide, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellotriose with a beta-configuration at the anomeric position. It is also related to or classified as cellotriose .
The molecule <smiles>N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1</smiles> is A substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings. It is also related to or classified as aminal . It is also related to or classified as substituted diphenylfuran.
The molecule <smiles>CN(C)CCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O=C(ON1C(=O)CCC1=O)CCNC(C)CC=2C=CC=CC2</smiles> is an N-hydroxysuccinimide ester resulting from the formal condensation of the carboxy group of N-[(2S)-1-phenylpropan-2-yl]-beta-alanine with pyrrolidine-2,5-dione. It is a hapten used in the development of an anti-methamphetamine vaccine. It has the role of hapten.   It is also related to or classified as N-hydroxysuccinimide ester . It is also related to or classified as benzenes, secondary amino compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@@H](CO)O)C(O)=O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units by (2->3), (1->4), (1->3), (1->4), 1->3), and (1->4) glycosidic linkages, respectively. It is also related to or classified as neuraminic acids, amino heptasaccharide.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a linear amino pentasaccharide comprising one fucose, two galactose and two glucosamine residues, one of which is at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)C1=CC(=CC(=C1N=C=NC(C)(C)C)C(C)C)OC2=CC=CC=C2</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a [(tert-butylimino)methylene]amino group. The active insecticide of the proinsecticide diafenthiuron. It has a role as an insecticide, an oxidative phosphorylation inhibitor and an acaricide. It is an aromatic ether, a carbodiimide and a member of benzenes. It derives from a diphenyl ether.
The molecule <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H](C(N)=O)O)(O1)[H])O)O</smiles> is uridine-5'-carboxamide. Its functional parent is uridine. It is also related to or classified as primary carboxamide .
The molecule <smiles>CC(C)(C)OC(=O)N1CCC[C@H]1C2=NN=C(O2)SCC3=C(C=C(C=C3)Cl)Cl</smiles> is (2S)-2-[5-[(2,4-dichlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylic acid tert-butyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrrolidinecarboxylic acid.
The molecule <smiles>C1[C@H](O)C([C@@]23[C@](C1)([H])[C@]4([C@](C[C@H]3O2)([C@@]5([C@@](CC4)([C@]6([C@@](CC[C@](C6)(C(O)=O)C)(C)CC5)[H])C)C)[H])C)(C)C</smiles> is A hexacyclic 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 epoxy monocarboxylic acid, hydroxy monocarboxylic acid, hexacyclic triterpenoid.
The molecule <smiles>C1CCC(=CC1)CCNC(=O)C2=CC=C(C=C2)F</smiles> is N-[2-(1-cyclohexenyl)ethyl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(C[C@H]1CC(=O)C)=O)CO)C)C)CC(C)C</smiles> is Phomacin F. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide, glycosylmannose derivative.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C1=CC(=CC2=C1C=CN2)OS(=O)(=O)O</smiles> is a member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of indoles. It is a conjugate acid of a 6-hydroxyindole sulfate(1-).
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)/CO</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is an adenosine 5'-phosphate, a purine ribonucleoside 5'-monophosphate and a N-glycosylzeatin. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-phosphate(2-).
The molecule <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O</smiles> is major microspecies at pH 7.3. Its functional parent is uridine. Its functional parent is glycine zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)C12CC1C(=C)CC2</smiles> is A thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has the role of plant metabolite. It is also related to or classified as thujene.
The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)(O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and 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=C(C1=CC=C(C=C1)C)CN2C(=N)SC3=C2CCCC3</smiles> is A member of the class of  benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazol-2(3H)-imine substituted by a 2-(4-methylphenyl)-2-oxoethyl group at position 3. It is also related to or classified as imine . It is also related to or classified as toluenes, benzothiazoles, aromatic ketone.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H]([C@H](O)CO)O)[C@@H](CO)O)[C@H](O)CO</smiles> is A glycosyl alditol consisting of beta-D-galactofuranose and D-altritol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-altritol. Its functional parent is beta-D-galactofuranose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A D-GalpNAc-(1->3)-D-GalpNAc in which the 2-acetamidogalactosyl group (attached to position 3 of the 2-acetamidogalactose moiety) has alpha- configuration. It is also related to or classified as D-GalpNAc-(1->3)-D-GalpNAc .
The molecule <smiles>O=C1CCC(=O)N1</smiles> is A dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidinone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O</smiles> is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is heneicosanoyl. It is a ceramide phosphoethanolamine (35:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a henicosanoic acid.
The molecule <smiles>C/C=C/C1=CN2[C@@H](C1)[C@H](NC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)C)O)O</smiles> is an aminoglycoside antibiotic produced by Streptosporangium sibiricum that also exhibits antitumour properties. It has a role as a bacterial metabolite and an antineoplastic agent. It is a pyrrolobenzodiazepine, an aminoglycoside antibiotic, a member of phenols and a hemiaminal.
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]2NC(=O)C)CO</smiles> is an alpha-D-GalpNAc-(1->3)-D-GalpNAc in which the anomeric hydroxy group has alpha- configuration. It is also related to or classified as alpha-D-GalpNAc-(1->3)-D-GalpNAc .
The molecule <smiles>O=C(OC1=CC(=C([C@@H]([C@@H](O)[C@@H](C(=O)C)C)C)C=C1)/C=C/CO)C</smiles> is Benwamycin C. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co--]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is A cobalamin in which the central cobalt atom has an oxidation state of +3. It has the role of mouse metabolite. It is also related to or classified as cobalamin .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC</smiles> is an alkylglucosinolate that is the conjugate base of propylglucosinolic acid. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an enal and a monomethoxybenzene. It derives from a coniferyl aldehyde.
The molecule <smiles>CC1=C(SCCO1)C(=O)NC2=CC=CC=C2</smiles> is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts normally that is normally used as a seed treatment. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, an enamide, an oxacycle, an organosulfur heterocyclic compound, an anilide fungicide and a secondary carboxamide.
The molecule <smiles>NC1CC(=O)NC1=O</smiles> is A pyrrolidinone that is succinimide substituted by an amino group at position 3. It has the role of Maillard reaction product. Its functional parent is succinimide. It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidinone, primary amino compound.
The molecule <smiles>CCN(CC)CCOC(=O)c1ccc(N)cc1Cl</smiles> is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has the role of central nervous system depressant. It has the role of local anaesthetic. It has the role of peripheral nervous system drug. Its functional parent is 2-diethylaminoethanol. Its functional parent is 4-amino-2-chlorobenzoic acid. It is also related to or classified as benzoate ester, monochlorobenzenes.
The molecule <smiles>CN1C(=O)C2=C(NC1=O)N=NC=N2</smiles> is A pyrimidotriazine that is 6-methyl-5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 6. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite. Its functional parent is 1,6-didemethyltoxoflavin. It is also related to or classified as pyrimidotriazine, carbonyl compound.
The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(O)(=O)O)(=O)O)OC(C=4C=CC=CC4NC)=O</smiles> is A purine ribonucleoside 5'-diphosphate that is GDP substituted at the 3' position by an N-methylanthraniloyl group. It has the role of fluorescent probe. Its functional parent is N-methylanthranilic acid. Its functional parent is GDP. It is also related to or classified as purine ribonucleoside 5'-diphosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 36:0 .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)[O-]</smiles> is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.
The molecule <smiles>ClC1=C(O)C(Cl)=CC(=C1)C[C@H]2NC(=O)[C@H]3CCCN3C2=O</smiles> is Cyclo(13,15-dichloro-L-Pro-L-Tyr). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> is A purine ribonucleoside 5'-diphosphate that is GDP substituted at position 2' by an N-methylanthraniloyl group. It has the role of fluorescent probe. Its functional parent is N-methylanthranilic acid. Its functional parent is GDP. It is also related to or classified as purine ribonucleoside 5'-diphosphate.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SCCCCCCN)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)N(C2=O)CO</smiles> is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It derives from a phthalimide.
The molecule <smiles>[C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(C)=O)O)O)NC(C)=O)O)O</smiles> is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-beta-D-4-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-4-sulfogalactosamine(4-). Its functional parent is dermatan sulfate polyanion. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion .
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)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)C</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>CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1</smiles> is A tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has the role of antidepressant. It has the role of H1-receptor antagonist. It has the role of histamine antagonist. It has the role of anti-allergic agent. It has the role of serotonin uptake inhibitor. It has the role of antipruritic drug. It is also related to or classified as pyridines, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of propylglucosinolate. It is also related to or classified as alkylglucosinolic acid.