anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [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+] 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 C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=O 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 [H]C(=O)C(=O)CCC(O)=O [H]C(=O)C(=O)CCC(O)=O 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 COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1 COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1 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 [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 [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 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 [H][N+](C)(CC#C)C(C)Cc1ccccc1 [H][N+](C)(CC#C)C(C)Cc1ccccc1 is selegiline(1+). It is a conjugate acid of selegiline . It is also related to or classified as phenethylamine alkaloid .
The molecule 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] 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 CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O 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 CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O 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 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-] 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 OC(=O)c1cc(O)c(O)cc1C(O)=O OC(=O)c1cc(O)c(O)cc1C(O)=O 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 COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1 COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1 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 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 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 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 CCCCCCCCCCCCCCCCC(=O)[O-] 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 O[C@@H]1COC(=O)[C@H](O)[C@H]1O O[C@@H]1COC(=O)[C@H](O)[C@H]1O is D-xylono-1,5-lactone. Its functional parent is D-xylonic acid . It is also related to or classified as xylonolactone .
The molecule NC[C@H](N)C(O)=O NC[C@H](N)C(O)=O 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 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 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 OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O 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 COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1 COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1 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 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 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 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 [H]C(=O)\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O [H]C(=O)\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O 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 N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O 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 C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl 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 S(=O)(=O)(CC1=NC=CC(OC)=C1OC)C=2NC3=C(N2)C=CC(OC(F)F)=C3 S(=O)(=O)(CC1=NC=CC(OC)=C1OC)C=2NC3=C(N2)C=CC(OC(F)F)=C3 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 C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C 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 COc1cc(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1 COc1cc(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1 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 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 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 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 [H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O [H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O 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 CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O 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.
The molecule C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O is the furanose form of D-ribose 5-phosphate. It derives from a D-ribofuranose. It is a conjugate acid of a D-ribofuranose 5-phosphate(2-).
The molecule NCC[C@H](N)C([O-])=O NCC[C@H](N)C([O-])=O is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. Its functional parent is butyrate . It is also related to or classified as L-alpha-amino acid anion  .
The molecule CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C3C2=O)C=C4)C(=O)N)O is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester.
The molecule C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O is a galactonolactone derived from D-galactonic acid. It has a role as a human metabolite. It derives from a D-galactonic acid.
The molecule COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1 COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1 is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. 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 CSCC[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(N)=O CSCC[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(N)=O is A synthetic tetrapeptide comprising Ac-Cha, Cpg, Disc and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O is A peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is also related to or classified as peptide anion .
The molecule O(C1=C(OC)C=CC(O)=C1O)C O(C1=C(OC)C=CC(O)=C1O)C is 3,4-dimethoxybenzene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and 2-oxo-2-phenylethoxy groups, respectively. A pro-herbicide (for the corresponding 5-hydroxypyrazole), it is used as a pre- or post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of acetophenones, a member of pyrazoles and a dichlorobenzene.
The molecule OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O is A C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has the role of epitope . It is also related to or classified as N-acylglycine  . It is also related to or classified as C-nitro compound , phosphonic ester .
The molecule CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a (2S)-flavanone.
The molecule [Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC [Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC is pantoprazole sodium. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It is also related to or classified as organic sodium salt .
The molecule COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1 COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1 is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 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 [H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O [H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O is A sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , organic tricyclic compound .
The molecule N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O is A glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has the role of metabolite . Its functional parent is indole-3-acetonitrile . It is a conjugate acid of gammaGluCys(IAN)Gly(1-) . It is also related to or classified as nitrile  . It is also related to or classified as glutathione conjugate , indoles .
The molecule CC1=NN=C(C(=O)N1N)C2=CC=CC=C2 is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
The molecule CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O is (S)-2-acetamido-6-oxopimelic acid. Its functional parent is (S)-2-amino-6-oxopimelic acid . It is a conjugate acid of (S)-2-acetamido-6-oxopimelate(2-) . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid , N-acyl-amino acid .
The molecule CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  . It is also related to or classified as octanoate ester  .
The molecule C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25 , a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tetracyclic triterpenoid, an oxo monocarboxylic acid and a diol. It derives from a hydride of a lanostane.
The molecule CC(=O)[C@H](N)C([O-])=O CC(=O)[C@H](N)C([O-])=O is L-2-amino-3-oxobutanoate. Its functional parent is butyrate . It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as L-alpha-amino acid anion  .
The molecule CCNc1nc(O)nc(NC(C)C)n1 CCNc1nc(O)nc(NC(C)C)n1 is A monohydroxy-1,3,5-triazine that is  atrazine in which the chloro group has been replaced by a hydroxy group. It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is atrazine . It is also related to or classified as diamino-1,3,5-triazine , monohydroxy-1,3,5-triazine .
The molecule COc1c(C)c(O)c(C)c2oc(cc(=O)c12)-c1ccccc1 COc1c(C)c(O)c(C)c2oc(cc(=O)c12)-c1ccccc1 is A monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 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 flavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as monohydroxyflavone .
The molecule CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O is A synthetic tetrapeptide comprising Ac-Cha, Arg, Disc and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .
The molecule CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O is A C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has the role of metabolite . It has the role of human metabolite . It is a conjugate acid of lipoxin A4(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 CCCCCCCCCCC(C(=O)[O-])C(=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 is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxylauroyl-CoA.
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N is an adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an adenosine 3',5'-bismonophosphate(4-).
The molecule COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccc(O)cc1 COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccc(O)cc1 is A member of the class of  chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. 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 , polyphenol .
The molecule 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(N)=O 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(N)=O is A synthetic tetrapeptide comprising Ac-Cha, Cpg, Tic and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .