mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C</smiles> is the 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is also related to or classified as methyl ester . It is also related to or classified as carboxylic acid . It is also related to or classified as beta-substituted porphyrin.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OC)O</smiles> is A methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is also related to or classified as methyl glycoside, tetrasaccharide derivative.
The molecule <smiles>CCCCCCCC/C=C\\CCCCC[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 (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-3-hydroxyoleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyoleoyl-CoA.
The molecule <smiles>C=1C(=C(C(=CC1Cl)Cl)[O-])Cl</smiles> is A phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. It is also related to or classified as phenolate anion.
The molecule <smiles>OCC(COC(=O)CCCCCCC/C=C\CCCCCC)O</smiles> is A 1-monoglyceride in which the acyl group is specified as (9Z)-hexadecenoyl. Its functional parent is palmitoleic acid. It is also related to or classified as 1-monoglyceride .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C=C[C@@H]([C@]1(O)C(O)CCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-acetyl hygrophorone A12. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(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 a 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetracosanoyl-CoA.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]O[Te]([O-])(=O)=O</smiles> is A monovalent inorganic anion obtained by removal of a proton from telluric acid. It is a conjugate acid of tellurate. It is also related to or classified as tellurium oxoanion, monovalent inorganic anion.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CN=CC=C5)OC(=O)C</smiles> is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against urease. It has a role as a metabolite and an EC 3.5.1.5 (urease) inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid. It derives from a nicotinic acid.
The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O</smiles> is a pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group. It has a role as a bacterial metabolite, a reducing agent and a cofactor. It is a 2-deoxy-alpha-D-glucoside, a thiol and a member of mycothiols. It derives from a myo-inositol.
The molecule <smiles>NC(=O)NC(NC(N)=O)C(O)=O</smiles> is A member of the class of  ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has the role of mouse metabolite. It has the role of plant metabolite. It is a conjugate acid of allantoate. It is also related to or classified as ureas.
The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(O)=C(O)C2O</smiles> is 5,6,7,8-Tetrahydroxy-3',4'-dimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(C(F)(F)F)(F)F)(F)(F)F</smiles> is A fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is also related to or classified as fluoroalkane . It is also related to or classified as fluorocarbon .
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)OCCCCCN)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OC)O</smiles> is A methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is also related to or classified as methyl glycoside, trisaccharide derivative.
The molecule <smiles>OC(=O)\C=C/C=C(/Cl)C(O)=O</smiles> is 2-chloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid. It is a conjugate acid of 2-chloro-cis,cis-muconate(2-). It is also related to or classified as 2-chloromuconic acid .
The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1[NH2+]CC2=CNC3=C2C(=O)NC(=N3)N)O)O</smiles> is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a queuine.
The molecule <smiles>P(=O)(N=C(N(CC)CC)C)(OCC)F</smiles> is A carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(ethoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of neurotoxin.  It is also related to or classified as carboxamidine . It is also related to or classified as fluorine molecular entity, organic phosphoramidate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OC([C@@]23O[C@@H]2C[C@]4(C5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C8(C49C(=O)O[C@H](C97O6)C)OC8)C)C)(C)C</smiles> is Dhilirolide A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[O-]S(OC=1C=CC(=CC1OC)C=CC)(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of isoeugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>C1=C(OC(=C1)CO)CO</smiles> is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol.
The molecule <smiles>[H]O[Te](=O)(=O)O[H]</smiles> is telluric acid. It is a conjugate acid of hydrogentellurate. It is also related to or classified as tellurium oxoacid.
The molecule <smiles>CC1(C)CC(N)CC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is TEMPO carrying an amino group at position 4. It has the role of spin label. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of neuroprotective agent. Its functional parent is TEMPO. It is also related to or classified as aminoxyls, aminopiperidine, primary amino compound.
The molecule <smiles>OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is the D-stereoisomer of sorbopyranose. It is also related to or classified as D-sorbose . It is also related to or classified as sorbopyranose .
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)NC(=C2)C3=C(C=CC(=C3)Br)O)C#N</smiles> is a member of the class of pyridones that is 2-pyridone carrying cyano, phenyl and 3-bromo-6-hydroxyphenyl substituents at positions 3, 4 and 6 respectively It is a pyridone, a bromophenol and a nitrile.
The molecule <smiles>[NH4+].[NH4+].[O-]C([O-])=O</smiles> is an ammonium salt that is the diammonium salt of carbonic acid. It has the role of food acidity regulator. It has the role of raising agent. It is also related to or classified as carbonate salt, ammonium salt.
The molecule <smiles>CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12</smiles> is A member of the class of  1-benzofurans used for the treatment of  cardiac arrhythmias. It has the role of xenobiotic. It has the role of anti-arrhythmia drug. It has the role of environmental contaminant. It is also related to or classified as sulfonamide . It is also related to or classified as aromatic ether, 1-benzofurans, tertiary amino compound, aromatic ketone.
The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CN(CCO)C(=C1)[C@@H](OC(=O)C)C2=CC=CC=C2</smiles> is Berkeleyamide C. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=2C=3C=CC=CC3S(C1=CC=CC2)(=O)=O</smiles> is A sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. Its functional parent is dibenzothiophene.  It is also related to or classified as sulfone . It is also related to or classified as dibenzothiophenes.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)NC([H])=O)C)O[C@@H]6[C@H](O[C@@H]([C@H]([C@@H]6O)NC([H])=O)C)OCCCCCC(OC)=O</smiles> is A glycoside that consists of an alpha-D-mannose residue and five N-formyl-alpha-D-perosamine residues all linked sequentially (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>C[N+](C)(C)CC(=O)CC(O)=O</smiles> is A quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has the role of human metabolite. Its functional parent is carnitinium. It is a conjugate acid of 3-dehydrocarnitine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C(CCCCCO)CCCCCO</smiles> is a diol that is undecane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is a diol, an aliphatic alcohol and a primary alcohol.
The molecule <smiles>P(=O)(N=C(N(CC)CC)C)(OC)F</smiles> is A carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of neurotoxin.  It is also related to or classified as carboxamidine . It is also related to or classified as fluorine molecular entity, organic phosphoramidate.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is NMN zwitterion. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of NMN(-). It is also related to or classified as nicotinamide mononucleotide.
The molecule <smiles>COc1cc(C=CC)ccc1O</smiles> is A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has the role of sensitiser. It has the role of allergen. Its functional parent is guaiacol. It is also related to or classified as alkenylbenzene, phenylpropanoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(NC=N1)CC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a human metabolite and an Escherichia coli metabolite. It is a 2-hydroxy monocarboxylic acid and a member of imidazoles. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(imidazol-5-yl)lactate.
The molecule <smiles>C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Lys-Ala; major species at pH 7.3. It is a conjugate acid of Lys-Ala. It is also related to or classified as peptide cation.
The molecule <smiles>C([C@H](C(=O)O)[NH3+])O</smiles> is the D-enantiomer of serinium. It is a conjugate acid of a D-serine. It is an enantiomer of a L-serinium.
The molecule <smiles>NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O</smiles> is conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1</smiles> is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is a conjugate acid of amfenac(1-). It is also related to or classified as benzophenones, amino acid, oxo monocarboxylic acid, substituted aniline, primary amino compound.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC[C@@H](C(=O)O)N</smiles> is a serine derivative that is L-serine with a methyl group replacing the hydrogen on the hydroxy side chain. It has a role as a metabolite. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(=C)C)C3=CC=C(OC)C=C3</smiles> is yaequinolone E. Its functional parent is Quinolinone B. It is also related to or classified as quinolines.
The molecule <smiles>C1=COC(=C1)C(=O)NC2=NC3=C(C(=O)S2)SC=C3</smiles> is N-(4-oxo-2-thieno[3,2-d][1,3]thiazinyl)-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>P(=O)(N=C(N(CC)CC)C)(C)F</smiles> is A carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methyl)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of neurotoxin.  It is also related to or classified as carboxamidine . It is also related to or classified as fluorine molecular entity, organic phosphoramidate.
The molecule <smiles>OS(OC=1C=CC(=CC1OC)C=CC)(=O)=O</smiles> is A phenylpropanoid that is isoeugenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is isoeugenol. It is a conjugate acid of isoeugenol sulfate(1-). It is also related to or classified as monomethoxybenzene, phenylpropanoid, aryl sulfate.
The molecule <smiles>CCCCCC[C@H](C)C[C@H](C)[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C</smiles> is an emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](O)[C@@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> is (3R,4aS,5S,10aR)-5-hydroxydihydrofusarubin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl</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'-dichloro-5-fluorobiphenyl-2-amine. A fungicide for use in cereals for key stem and leaf disease control including strobilurin-resistant septoria. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a member of biphenyls, a dichlorobenzene and an anilide fungicide.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide, galactosamine oligosaccharide, glucosamine oligosaccharide.
The molecule <smiles>C1=CC=C(C=C1)OC(=O)C(C#N)C2=CC=CC=N2</smiles> is LSM-20628. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O</smiles> is an arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. It is a phospho sugar and an arabinonic acid derivative. It derives from a L-arabinonic acid. It is a conjugate acid of a 5-phospho-L-arabinonate(3-).
The molecule <smiles>[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]</smiles> is A monovalent inorganic anion that consists of orthotelluric acid where one of the six OH groups has been deprotonated. It is a conjugate acid of orthotellurate(2-). It is also related to or classified as orthotellurate ion, monovalent inorganic anion.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. It has the role of antimetabolite. It has the role of antineoplastic agent. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>N1c2ccccc2Sc2ccccc12</smiles> is the 10H-tautomer of phenothiazine. It has the role of ferroptosis inhibitor. It has the role of radical scavenger. It has the role of plant metabolite. It is also related to or classified as phenothiazine .
The molecule <smiles>P(=O)(SCCN(CC)CC)(OCC(C)C)C</smiles> is A organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of neurotoxin. It is also related to or classified as organic thiophosphate, tertiary amino compound.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC</smiles> is 5,7,8-trimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-methoxyisoflavones .
The molecule <smiles>OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C(NC(C=C5)=O)=O)[C@@H]([C@@H]4OP(OC[C@H]6O[C@@H](N7C8=NC=NC(=C8N=C7)N)[C@@H]([C@@H]6OP(OC[C@H]9O[C@@H](N%10C(NC(C=C%10)=O)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)[C@@H]([C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C(N=C(C=C%15)N)=O)[C@@H]([C@@H]%14OP(OC[C@H]%16O[C@@H](N%17C%18=NC=NC(=C%18N=C%17)N)[C@@H]([C@@H]%16OP(OC[C@H]%19O[C@@H](N%20C(NC(C=C%20)=O)=O)[C@@H]([C@@H]%19OP(OC[C@H]%21O[C@@H](N%22C%23=NC=NC(=C%23N=C%22)N)[C@@H]([C@@H]%21OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)[C@@H]([C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]([C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C(N=C(C=C%31)N)=O)[C@@H]([C@@H]%30O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O</smiles> is an RNA fragment comprised of four guanosine, three adenosine, three uridine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-A-U-G-C-A-U-A-G-G-C. It is also related to or classified as RNA fragment.
The molecule <smiles>[4He]</smiles> is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It contains an alpha-particle.