mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C(=O)NC(=O)N1)I</smiles> is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It derives from a uracil.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O</smiles> is a 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. It has a role as a prohormone. It is a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid, a 3beta-sterol and an ecdysteroid. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)O</smiles> is an Aspidosperma alkaloid with formula C21H24N2O4 found in Catharantheus lanceus. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heterohexacyclic compound, a tertiary amino compound, an epoxide, a methyl ester, a secondary amino compound and a secondary alcohol. It is a conjugate base of a hoerhammericine(1+).
The molecule <smiles>OC(=O)C1(CCCCC1)C1CCCCC1</smiles> is cyclohexanecarboxylic acid in which the hydrogen attached to the alpha-carbon is substituted by a cyclohexyl group. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O)[C@]2([H])C=C)C(=O)OC)NCCC2=C1NC1=C2C=CC=C1</smiles> is strictosidine aglycone. It is also related to or classified as methyl ester . It is also related to or classified as alkaloid ester, indole alkaloid.
The molecule <smiles>CN(C)C(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2S,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate.
The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O</smiles> is A member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is leukotriene B4. It is a conjugate acid of 20-hydroxy-20-oxoleukotriene B4(2-).  It is also related to or classified as leukotriene . It is also related to or classified as hydroxy carboxylic acid, alpha,omega-dicarboxylic acid.
The molecule <smiles>CCNC(=O)NC(=O)/C(=N/OC)/C#N</smiles> is a member of the class of ureas that is urea in which the two nitrogen atoms are substituted by an ethyl group and a 2-cyano-2-(methoxyimino)acetyl group respectively. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of ureas, a nitrile, an oxime O-ether and an aliphatic nitrogen antifungal agent.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C</smiles> is a glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria. It has a role as an immunological adjuvant.
The molecule <smiles>OC(=O)C(=O)CS</smiles> is A 2-oxo monocarboxylic acid that is  pyruvic acid substituted by a sulfanyl group at position 3. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of antidote to cyanide poisoning. Its functional parent is pyruvic acid. It is a conjugate acid of 3-mercaptopyruvate. It is also related to or classified as thiol . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>O(C=1C=C(CCC(=O)C)C(O)=CC1O)C</smiles> is 4-(2,4-dihydroxy-5-methoxyphenyl)butan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC[C@@H](C(=O)O)N)N=C(N)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. It derives from a L-arginine.
The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C=CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC1=C2C=3C4C(C(OC5C6C(C7(C(O)(CC6)C=8C(OC(C(O)C8)C(C)=C)CC7)C)(C=9NC(C3C59)=C1)C)(C)C)CC4C(C2)=C</smiles> is Penitrem C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate.
The molecule <smiles>C[C@@H](C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is an enantiomer of a quizalofop-P.
The molecule <smiles>[H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](O)[C@H](O)CO2)C(O)=O</smiles> is A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and hydroxy groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6R,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea. It has the role of excitatory amino acid agonist. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as diol . It is also related to or classified as hydroxy carboxylic acid, amino dicarboxylic acid, furopyran.
The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively.
The molecule <smiles>OC[C@H]1OC(=O)C(O)=C1O</smiles> is A gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has the role of antioxidant. It has the role of cofactor. It has the role of fungal metabolite. It is a conjugate acid of dehydro-D-arabinono-1,4-lactone(1-). It is also related to or classified as gamma-lactone .
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)O)O)C</smiles> is a hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a trans-caffeic acid.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@@H](C1=CC=C(C=C1)O)N</smiles> is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.
The molecule <smiles>[O-]C(=O)CCC([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as C4-dicarboxylate . It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as succinate.
The molecule <smiles>Oc1cccc(Cl)c1O</smiles> is A chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is also related to or classified as chlorocatechol, monochlorobenzenes.
The molecule <smiles>CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O</smiles> is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has a role as a dye. It is a member of azobenzenes, a monocarboxylic acid and a tertiary amino compound. It is a conjugate acid of a methyl red(1-).
The molecule <smiles>C(C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has a role as a keratolytic drug. It contains a glycolate.
The molecule <smiles>CC(CCC(CC(=O)O)C(=C)C)O</smiles> is a branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position. It is a hydroxy fatty acid, a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 6-hydroxy-3-isopropenylheptanoate.
The molecule <smiles>CC(C)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is butyrate.  It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as branched-chain keto acid anion, branched-chain fatty acid anion, oxo fatty acid anion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(4R,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH+]=C(N)N</smiles> is a zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is a tautomer of a L-lombricine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3. It is a monocarboxylic acid anion and a HPODE(1-). It is a conjugate base of an 8(R)-HPODE.
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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)O)O)O</smiles> is an amino pentasaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose, and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->4), (1->3), and (1->4) glycosidic bonds and in which the hydroxy group at position 3 of the non-terminal 2-acetamido-2-deoxy-beta-D-glucopyranose moiety has been to the corresponding alpha-D-galactopyranoside. It is an amino pentasaccharide, a member of acetamides and an alpha-D-galactoside.
The molecule <smiles>C1OC1c1ccccc1</smiles> is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has the role of human xenobiotic metabolite. It is also related to or classified as epoxide .
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O</smiles> is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a secondary alcohol, a dicarboxylic acid and a dipeptide. It is a conjugate acid of a (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](Cc1ccccc1)N(C)CC#C</smiles> is (-)-selegiline. It has the role of geroprotector. It is also related to or classified as selegiline . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl</smiles> is an N-sulfonylurea that is N-[o-(2-chloroethoxy)phenyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is an aromatic ether, a N-sulfonylurea, a member of 1,3,5-triazines and an organochlorine compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate. It is a 1-acyl-sn-glycerol 3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-sn-glycerol 3-phosphate.
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCC=C2C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (+)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (+)-kolavenyl diphosphate. It is an enantiomer of a (-)-kolavenyl diphosphate(3-).
The molecule <smiles>CC(C)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is butyric acid. It is a conjugate acid of 3-methyl-2-oxobutanoate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as branched-chain keto acid.
The molecule <smiles>C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)O</smiles> is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3R)-trans-delta-viniferin.
The molecule <smiles>O=C1C=CC(=O)C=C1</smiles> is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has the role of cofactor. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>CC(=O)CC(=O)C</smiles> is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate.
The molecule <smiles>C[O-]</smiles> is an organic anion that is the conjugate base of methanol. It has a role as a human metabolite. It is a conjugate base of a methanol.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C=O)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C</smiles> is 6'-Oxogentamicin X2. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC(C)=CC=O</smiles> is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has the role of metabolite. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as enal .
The molecule <smiles>C1CC(=O)OC2=CC=CC=C21</smiles> is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O</smiles> is 1D-myo-inositol 4,5-bisphosphate. Its functional parent is myo-inositol. It is also related to or classified as myo-inositol bisphosphate.
The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3-sulfate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-phenylalaninate.
The molecule <smiles>O(C=1C(O)=C(CCC(=O)C)C=CC1O)C</smiles> is 4-(2,4-dihydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4</smiles> is N-[(4R,7R,8S)-5-(benzenesulfonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It derives from a phenol.
The molecule <smiles>O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2</smiles> is a dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has a role as an EC 3.4.22.53 (calpain-2) inhibitor, an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.23.46 (memapsin 2) inhibitor, an antileishmanial agent and an apoptosis inhibitor. It is an aldehyde, a dipeptide and a carbamate ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino octasaccharide comprised of a sequence of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked (1->3), (1->4) and (1->4), to the beta-D-mannose of which is (1->6)-linked a tetrasaccharide branch comprising N-acetyl-alpha-neuraminose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O</smiles> is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)O)O</smiles> is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12</smiles> is A hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has the role of anticoagulant. It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It has the role of vitamin K antagonist. It has the role of Hsp90 inhibitor. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> is the dicarboxylate anion of cromoglycic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@H]1[C@H](CC[C@@H](O1)O[C@@H]2C(=O)C(=C([C@@]3([C@]2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O</smiles> is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a carbopolycyclic compound, a glycoside, a member of pyrans, a carbohydrate-containing antibiotic, a member of phenols, an enol, a benzoate ester, a member of p-quinones and a tertiary alpha-hydroxy ketone. It derives from a 3,6-dimethylsalicylic acid.