mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C2C(=C1)N[C@@H]3C(=N2)C=CC=C3C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (10aS)-10,10a-dihydrophenazine-1-carboxylic acid.
The molecule <smiles>S1C2=C(N(C(=C2)C(O)=O)C)C=C1</smiles> is 4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It derives from a (R)-mandelonitrile.
The molecule <smiles>CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is A tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of HP-DO3A(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is 2-methyloctacosane. It has the role of animal metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O[As](=O)(O)O</smiles> is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an arsenate(1-) and an arsenate ion.
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=NC6=C5N=CNC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)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 adenosine, guanosine, inosine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus..
The molecule <smiles>O(C1=CC=2C(CC(N)C(O)=O)=CNC2C=C1)C</smiles> is 5-Methoxy-DL-tryptophan. Its functional parent is serotonin. It is also related to or classified as tryptamines.
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)CO)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O)O)C)NC(=O)C)CO)O)O)O)O)O</smiles> is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap moiety attached at the 1-position and an alpha-L-Rhap residue at the 3-position. It derives from a D-glucitol.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an organochlorine compound, an enone, a secondary alcohol, a beta-hydroxy ketone and an organic heterotricyclic compound.
The molecule <smiles>O=C1C=C(C=CC1=O)/C=C/C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has the role of plant metabolite. Its functional parent is acrylic acid. It is also related to or classified as 1,2-benzoquinones . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (15Z)-tetracosenoyl respectively. It derives from a hexadecanoic acid and a (15Z)-tetracosenoic acid.
The molecule <smiles>CC1=NC=C(C(=C1O)C[NH2+][C@@H](CCCCNC(=O)C)C(=O)[O-])COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine.
The molecule <smiles>O(C1=C(C(=C(O)C=C1C)C)C)C(=O)C</smiles> is 4-Hydroxy-2,3,6-trimethylphenyl acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)O</smiles> is an optically active form of prolinium having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a L-proline. It is an enantiomer of a D-prolinium.
The molecule <smiles>CCCCCC/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). It is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate and a phosphatidic acid 38:4. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H]([C@H]([C@H](C3(C)C)O)O)O)C</smiles> is a phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2alpha position. It is a triol and a phytocassane.
The molecule <smiles>OC(=O)C=1C=C(C#CCCCC)C=NC1</smiles> is 5-Hex-1-ynylnicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1OC)C3=CC(O)=C(O)C=C3)(O)(=O)=O</smiles> is Axillarin 7-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[La++]</smiles> is lanthanum(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as lanthanum cation, divalent metal cation, lanthanum molecular entity.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline.
The molecule <smiles>CC(C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)C=O</smiles> is an ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer). It is an ergot alkaloid, an organic heterotricyclic compound and an aldehyde. It is a conjugate base of a dihydrochanoclavine-I aldehyde(1+).
The molecule <smiles>[211Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 210.986637 and half-life of 0.516 s. It is also related to or classified as polonium atom .
The molecule <smiles>C([C@H]([C@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is a D-idofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration at the anomeric centre. It is an enantiomer of an alpha-L-idofuranose.
The molecule <smiles>COC1=CC=CC=C1OC[C@H](COC(=O)N)O</smiles> is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (S)-methocarbamol.
The molecule <smiles>O=C1NC(=CC(=C1C#N)C)C</smiles> is 2-Hydroxy-4,6-dimethylnicotinonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a 4-hydroxybenzoate ester.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@H](/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)/C)/C)C</smiles> is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene.
The molecule <smiles>[213Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 212.9928425 and half-life of 4.2 mus. It is also related to or classified as polonium atom .
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@]2(O1)CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O</smiles> is an oxaspiro compound that is 1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one substituted by hydroxy groups at positions 4 and 13 and a tridecyl group at position 2 (the (2R,4R,6S,8R,13S stereoisomer). It is isolated from the leaves of Amomum aculeatum and exhibits toxicity against some cancer cell lines like human lung carcinoma, hormone-dependent lung carcinoma and human breast carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an oxaspiro compound, an organic heterotricyclic compound, an enone and a spiroketal.
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has the role of antibacterial drug. It is a conjugate acid of cefpiramide(1-). It is also related to or classified as cephalosporin . It is also related to or classified as carboxylic acid .
The molecule <smiles>C/C(=C/COC)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C</smiles> is a labdane diterpenoid with formula C21H36O4, originally isolated from the seeds of Oryza sativa. It has a role as a plant metabolite. It is a labdane diterpenoid, an ether, a triol, a secondary alcohol, a tertiary alcohol and an olefinic compound.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)O)C)C)OC1</smiles> is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a 3beta-hydroxy steroid, a 2alpha-hydroxy steroid and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.
The molecule <smiles>S1C(C=2NC(=O)C(=C(C2)C(F)(F)F)C#N)=CC=C1</smiles> is 2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>O=C(O)CC(N=C(O)C(NC(=O)C=1N=C2C=CC=CC2=CC1)C(C)C)C(=O)COC=3C(F)=CC=CC3F</smiles> is Q-VD-OPh. It has the role of protease inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)OC</smiles> is a tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5. It has a role as a hallucinogen and a plant metabolite. It is a tryptamine alkaloid, an aromatic ether and a tertiary amino compound. It derives from a bufotenin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>O=C(OC1=CC=C(C=C1)CO[N+](=O)[O-])C=2C=CC=CC2OC(=O)C</smiles> is NCX-4040. It has the role of analgesic. It has the role of nitric oxide donor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1C(=CC(=O)O1)N(CC2=CN=C(C=C2)Cl)CC(F)F</smiles> is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops. It has a role as a nicotinic acetylcholine receptor agonist and an insecticide. It is a butenolide, a monochloropyridine, an organofluorine insecticide, an enamine and a tertiary amino compound.
The molecule <smiles>CC1C(OC(O1)C)C</smiles> is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite.
The molecule <smiles>OCCC1=CC=C(C=C1)C#N</smiles> is 4-(2-Hydroxyethyl)benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1=C(C=C(C(=C1O)[O-])Br)C(=O)O</smiles> is a dihydroxybenzoate that is the conjugate base of 3-bromo-4,5-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-bromo-4,5-dihydroxybenzoic acid.
The molecule <smiles>C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O</smiles> is a stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has a role as a xenobiotic metabolite and a plant metabolite.
The molecule <smiles>Nc1cc(N)nc(N)n1</smiles> is an aminopyrimidine in which a pyrimidine core carries amino substituents at positions 2, 4 and 6. It is also related to or classified as aminopyrimidine.
The molecule <smiles>N1(CC2=CC=C(C=C2)C#N)C=CN=C1</smiles> is 4-(1H-imidazol-1-ylmethyl)benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic di-AMP; major species at pH 7.3. It is a conjugate base of a cyclic di-AMP.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is 2-methylhexacosane. It has the role of animal metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC(=O)C(C1CCCCN1)C2=CC=CC=C2</smiles> is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester.
The molecule <smiles>CC(/C=C\\CC1C(CCC1=O)CC(=O)[O-])OS(=O)(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 11-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.
The molecule <smiles>FC1=CC2=C(NC(=CC2=O)C)C=C1</smiles> is 6-Fluoro-2-methylquinolin-4-ol.  It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a nonadecanoate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively.
The molecule <smiles>[H]C(=C([H])C(OC)=C1C(=O)C=C(OC)C1=O)C=2C=CC=CC2</smiles> is methyllucidone. It has the role of antioxidant. It is also related to or classified as chalcones .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CO)O)O)O)O</smiles> is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a sucrose 6(F)-phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetylmannosamine having pyranose form and alpha-D-configuration. It is also related to or classified as N-acetyl-D-mannosamine .
The molecule <smiles>SC=1NC(=O)N=CC1F</smiles> is 5-Fluoro-4-thioxo-1,2,3,4-tetrahydropyrimidin-2-one. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>C1C2C(C=CC1(CC(O2)C(=O)[O-])C(=O)[O-])O</smiles> is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.
The molecule <smiles>O=C(O)CCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C2N=C(O)CC2)CC=3C=CC=CC3)C(O)C)CC(=O)O)C(C)C)CC(=O)O)CSSCC(N=C1O)C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC4C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)O)CCC(=N)O)CC6=CC=C(O)C=C6)CSSC5)CCCNC(=N)N)CCCCN)CCCCN)CCSC)CSSC4)CCCCN)CCCNC(=N)N)CC(=O)O)C(C)C)CC=7C=CC=CC7)CC(C)C)CC(=O)O)CCCCN)C(C)C)CO)CC8=CNC=9C=CC=CC98)CO)C(C)C)CO)CCCCN</smiles> is iberiotoxin. It has the role of toxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCC(=O)[O-])CC(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3. It derives from a pimelate(2-). It is a conjugate base of a 2-oxopimelic acid.
The molecule <smiles>CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O</smiles> is a hydrate that is the hemihydrate form of canagliflozin. Used for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a canagliflozin.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCN)O</smiles> is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.
The molecule <smiles>CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O</smiles> is A member of the class of guanidines that is used (as its trihydrate) for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has the role of antiviral drug. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is also related to or classified as acetamides, cyclopentanols, guanidines, 3-hydroxy monocarboxylic acid.
The molecule <smiles>[O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O</smiles> is 2-bromomaleylacetate. Its functional parent is maleylacetate. Its functional parent is hex-2-enedioate. It is also related to or classified as oxo dicarboxylate, bromocarboxylic acid anion.
The molecule <smiles>[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC</smiles> is the 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis. It has the role of xenobiotic. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It has the role of environmental contaminant. It is also related to or classified as macrolide antibiotic.
The molecule <smiles>C1=C(C=CC(=C1)CNC(N(C2CC[NH+](CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C</smiles> is A piperidinium ion obtained by protonation of the piperidine nitrogen of pimavanserin. It is a conjugate acid of pimavanserin. It is also related to or classified as piperidinium ion.
The molecule <smiles>C1=CC2=C(C=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2C(=O)O</smiles> is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has a role as a metabolite. It is an indolyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
The molecule <smiles>C(CCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)CCCCC(=O)OC[C@@H]([C@@H]2C(=C(C(=O)O2)O)O)O</smiles> is a diester and a member of dicarboxylic acids and O-substituted derivatives. It has a role as a bolaamphiphile. It derives from a L-ascorbic acid and a dodecanedioic acid.
The molecule <smiles>S(O)(=O)(=O)C=1C=2OC(=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C(=O)C2C(O)=CC1O)C4=CC=CC=C4</smiles> is 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.