mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is also related to or classified as methyl ester . It is also related to or classified as bridged compound, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O</smiles> is the anion formed from naproxen by loss of a proton from the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC[C@@H]4[C@@]5([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O5)C)C)C</smiles> is a pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions.
The molecule <smiles>C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O</smiles> is an D-alpha-amino acid anion  arising from deprotonation of the carboxy groups and protonation of the guanidino group of D-octopine. It is also related to or classified as D-alpha-amino acid anion .
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of (16R)-deshydroxymethyl-stemmadenine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1[C@@H]([C@@H](O)C2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> is (3R,4S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C([C@@H](C(=O)O)N)SC(CC(=O)O)C(=O)O</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has a role as a Maillard reaction product and a human metabolite. It is a L-cysteine thioether and a tricarboxylic acid.
The molecule <smiles>CC[C@@H](C)[C@@H](N)C([O-])=O</smiles> is the D-enantiomer of isoleucinate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as isoleucinate .
The molecule <smiles>O=C1N2[C@H](C(=O)NC1=CC=3C4=C(C=CC=C4)NC3C(C=C)(C)C)C[C@H](C2)O</smiles> is Aspamide C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent. It has a role as a tissue adhesive and an explosive. It derives from a (1->4)-beta-D-glucan.
The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C)O</smiles> is a tetracyclic triterpenoid that is lanosta-7,9(11)-dien-21-oic acid substituted by hydroxy groups at positions 3, 16 and 25 and a methylidene group at position 24. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a secondary alcohol, a tertiary alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I</smiles> is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.
The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is (-)-(7'S,8'S)-threo-carolignan X. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C=1C(=CC=C(C1)O)CC(C(=O)NC(C(O)=O)CC=2C=CC(=CC2)O)N</smiles> is A dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen. Its functional parent is tyrosine. It is also related to or classified as dipeptide .
The molecule <smiles>[NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is a conjugate acid of 3-amino-2,3-dideoxy-scyllo-inosose. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=C(NC=N1)C[C@@H](COP(=O)(O)O)N</smiles> is the O-phospho derivative of L-histidinol. It has a role as an Escherichia coli metabolite. It derives from a L-histidinol. It is a conjugate acid of a L-histidinol phosphate(1-).
The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O)O</smiles> is a C20-gibberellin, initially identified in Lupinus luteus, that is gibberellin A12 in which extra hydroxy substituents are present at the 2beta- and 7alpha-positions. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It derives from a gibberellin A12.
The molecule <smiles>O(C=1C(OC)=CC(O)=CC1O)C</smiles> is 4,5-dimethoxybenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
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]([C@@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a hexasaccharide derivative consisting of 1D-myo-inositol carrying at O-2 an alpha-D-mannosyl residue and at O-6 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl pentasaccharide chain. It derives from a myo-inositol.
The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3O[C@H]([C@H](COC(=O)\C=C\c4ccc(O)cc4)c3c2)c2ccc(O)c(OC)c2)ccc1O</smiles> is (+)-boehmenan X. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O</smiles> is A bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'. Its functional parent is 2,3,6-trihydroxypyridine. It is also related to or classified as bipyridines.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside of 4-hydroxybenzoic acid. Its functional parent is benzoic acid. It is a conjugate acid of 4-(beta-D-glucosyloxy)benzoate.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as benzoic acids.
The molecule <smiles>C[Si](C)(C)C1=C(C(=C2C(=C1)C3=C(C(=C4N3C2=NC(=C4C#N)N)C#N)[Si](C)(C)C)N)C#N</smiles> is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions.
The molecule <smiles>C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F</smiles> is a perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. It has a role as a surfactant.
The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-]</smiles> is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>C[C@H](CCCC(C)C)COS(=O)(=O)O</smiles> is the (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2R)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl hydrogen sulfate.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C=O</smiles> is aldehydo-D-xylose. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as D-xylose.
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](OC([C@@H]([C@H]3O)O)O)COS(=O)(=O)O)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
The molecule <smiles>O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1</smiles> is 4,4'-propane-1,3-diyldipiperazine-2,6-dione. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as N-alkylpiperazine.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.
The molecule <smiles>Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1</smiles> is A  dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has the role of plant metabolite. Its functional parent is pinocembrin. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>[B-]123O[C@H]4C(=O)O[C@@H](C/C=C\\CC[C@@H](C([C@@H]5CC[C@H]([C@@](O1)(O5)[C@@H](O2)C(=O)O[C@H]6C[C@@H](CCC[C@H](C([C@@H]7CC[C@H]([C@@]4(O3)O7)C)(C)C)O)O[C@@H]6C)C)(C)C)O)[C@@H](C)OC(=O)[C@@H](C(C)C)[NH3+]</smiles> is a boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a zwitterion, an organoboron compound, a macrolide antibiotic, an oxaspiro compound and a macrodiolide.
The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=O</smiles> is a pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a nitroso compound, a sulfonamide and a member of pyridines. It derives from a sulfanilamide.
The molecule <smiles>[H]C(=O)C(=O)CCC(O)=O</smiles> is A dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions. Its functional parent is valeric acid. It is a conjugate acid of 4,5-dioxopentanoate. It is also related to or classified as dioxo monocarboxylic acid.
The molecule <smiles>COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1</smiles> is A  monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as monomethoxyflavanone, monohydroxyflavanone.
The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one. Its functional parent is (6R)-5,10-methylenetetrahydrofolic acid. It is also related to or classified as oligopeptide .
The molecule <smiles>[H][N+](C)(CC#C)C(C)Cc1ccccc1</smiles> is selegiline(1+). It is a conjugate acid of selegiline. It is also related to or classified as phenethylamine alkaloid.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[Co]</smiles> is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-).
The molecule <smiles>CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (14R)- and (15S)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It has the role of human metabolite. It is a conjugate acid of lipoxin B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, lipoxin.
The molecule <smiles>CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid D-ribonucleotide.
The molecule <smiles>OC(=O)c1cc(O)c(O)cc1C(O)=O</smiles> is 4,5-dihydroxyphthalic acid. Its functional parent is phthalic acid. It is a conjugate acid of 4,5-dihydroxyphthalate(2-). It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1</smiles> is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as aldehyde . It is also related to or classified as monomethoxyflavanone, monohydroxyflavanone.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Gpg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has a role as a mammalian metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of a heptadecanoic acid.
The molecule <smiles>O[C@@H]1COC(=O)[C@H](O)[C@H]1O</smiles> is D-xylono-1,5-lactone. Its functional parent is D-xylonic acid. It is also related to or classified as xylonolactone.
The molecule <smiles>NC[C@H](N)C(O)=O</smiles> is A 3-aminoalanine that has S configuration. It is a conjugate acid of 3-amino-L-alaninate. It is also related to or classified as 3-aminoalanine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>C(CP(=O)(O)OC[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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H]6[C@H]5OP(=O)(O6)O)O)O)O)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)CO)O)O)O)O)O)N</smiles> is a myo-inositol cyclic phosphate that consists of 1D-myo-inositol 1,2-cyclic phosphate having an octasaccharide moiety made up from four alpha-galactosyl residues, three alpha-mannosyl residues and one alpha-glucosaminyl residue, which at the reducing end is attached at position 6 via a glycosidic linkage. It is a glycoside, a myo-inositol cyclic phosphate and a carbohydrate derivative. It derives from a myo-inositol.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is also related to or classified as benzoates.
The molecule <smiles>COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1</smiles> is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 8 and a formyl group at position 6. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as aldehyde . It is also related to or classified as monomethoxyflavanone, monohydroxyflavanone.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>[H]C(=O)\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O</smiles> is 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde. It is a conjugate acid of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-). It is also related to or classified as (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
The molecule <smiles>N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O</smiles> is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has the role of plant metabolite. Its functional parent is indole-3-acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as indoles, L-cysteine thioether, S-conjugate.
The molecule <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl</smiles> is a hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It contains a vanoxerine(2+).
The molecule <smiles>S(=O)(=O)(CC1=NC=CC(OC)=C1OC)C=2NC3=C(N2)C=CC(OC(F)F)=C3</smiles> is 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C</smiles> is an amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline zwitterion.
The molecule <smiles>COc1cc(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by a methyl group at position 3', hydroxy groups at positions 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as monomethoxybenzene, resorcinols.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1</smiles> is A synthetic pentapeptide comprising Ac-Cha, Arg, Tic, Met and betaPhPro-NH2 residues coupled in sequence. It is also related to or classified as pentapeptide.
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O</smiles> is A cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. Its functional parent is cephalosporanic acid. It is also related to or classified as cephalosporin . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O</smiles> is an omega-3 fatty acid that is tetratriacontahexaenoic acid having six double bonds located at positions 16, 19, 22, 25,28 and 31 (the 16Z,19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid, a tetratriacontahexaenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate.