mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a feruloyl-CoA.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@H]3[C@@H]([C@@H]([C@@H](O[C@H]3O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)C)O)O)C)O)O)O)O)O</smiles> is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)O)O)O</smiles> is a trehalose monomycolate that is alpha,alpha-trehalose 6-phosphate carrying an additional mycolyl substituent at position 6'. It is a trehalose monomycolate, a monoacyl alpha,alpha-trehalose and a trehalose phosphate.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O</smiles> is a L-serine derivative. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-(2,3-dihydroxybenzoyl)-L-serinate.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin J acid.
The molecule <smiles>ClCc1ccccc1</smiles> is A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine. It is also related to or classified as benzyl chlorides.
The molecule <smiles>C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It derives from a 7-hydroxyisoflavone.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C)C)OC)C</smiles> is 1-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid. It is a conjugate base of a clorazepic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(CCl)O)C(=O)C(=O)O</smiles> is a monocarboxylic acid that is the 5-chloro derivative of 4-hydroxy-2-oxopentanoic acid. It has a role as a metabolite. It is an organochlorine compound, a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It derives from a 4-hydroxy-2-oxopentanoic acid.
The molecule <smiles>OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1</smiles> is BMY 45778. It has the role of partial prostacyclin agonist. It is also related to or classified as bisoxazole .
The molecule <smiles>O=C/1N2[C@@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@@H](O)CC2</smiles> is (+)-brevianamide X. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(CCC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8S)-5-[2-(dimethylamino)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)[C@@H]1CC1=CC=CC=C1</smiles> is A member of the class of diazepanones that is 1,3-diazepane which is substituted by a 3-(1,3-thiazol-2-ylcarbamoyl)benzyl group at positions 1 and 3, oxo group at position 2, hydroxy groups at positions 5S and 6S, and benzyl groups at positions 4R and 7R. It is a potent HIV-1 protease inhibitor. It has the role of HIV protease inhibitor. It is also related to or classified as secondary carboxamide .  It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as benzamides, 1,3-thiazoles, diazepanone, ureas.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. It has a role as a mouse metabolite. It derives from a lactose. It is a conjugate acid of a lactose 6-phosphate(2-).
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a conjugate acid of a hexadecanedioate(2-).
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is A 2-deoxyhexitol derivative that is galactitol in which the 2-hydroxy substituent is replaced by an acetamido group. It is also related to or classified as 2-deoxyhexitol derivative.
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</smiles> is 1-[(4S,7R,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3. It has a role as a coenzyme, a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMN.
The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-docosenoic acid with the hydroxy group of ethanol. It derives from a cetoleic acid.
The molecule <smiles>I[Cr-](=O)(=O)=O</smiles> is iodo(trioxo)chromate(1-). It is also related to or classified as chromium coordination entity, iodooxometallate anion.
The molecule <smiles>Br[Mo--](Br)(Br)(Br)(=O)=O</smiles> is tetrabromo(dioxo)molybdate(2-). It is also related to or classified as molybdenum coordination entity, bromooxometallate anion.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2</smiles> is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is 1-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,21R)-3,21-dihydroxydocosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,21R)-3,21-dihydroxybehenic acid.
The molecule <smiles>C(CCNCC(=O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has a role as an antigen. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C</smiles> is 1-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH+]1CCC=C1C2=CNC(=O)C=C2</smiles> is an organic cation obtained by protonation of the tertiary amino function of 6-hydroxy-N-methylmyosmine; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-hydroxy-N-methylmyosmine.
The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](OC2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OC1O)CO)(=O)=O</smiles> is A disaccharide consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-sulfo-D-glucosamine. Its functional parent is 4,5-dehydro-D-glucuronic acid. It is also related to or classified as disaccharide .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)O)O</smiles> is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of hex-2-enedioic acid. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a 2,3-didehydroadipoyl-CoA(5-).
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a secondary alcohol and a sesquiterpene lactone.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is the xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of XTP(3-). It is also related to or classified as purine ribonucleoside 5'-triphosphate, xanthosine 5'-phosphate.
The molecule <smiles>CCCC/C=C\\C/C=C\\CCCCCCCC(=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</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-heptadecadienoyl-CoA.
The molecule <smiles>CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C</smiles> is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)C1O)[C@H](O)C</smiles> is the furanose form of D-fucose. It is also related to or classified as D-fucose .
The molecule <smiles>C1=C(C(=NC(=O)C1=O)Cl)O</smiles> is a monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is an enol, a monohydroxypyridine, a monochloropyridine and a pyridone. It is a conjugate acid of a 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate.
The molecule <smiles>I[Mo-](I)(I)(I)=O</smiles> is tetraiodo(oxo)molybdate(1-). It is also related to or classified as molybdenum coordination entity, iodooxometallate anion.
The molecule <smiles>C1=CC=NC(=C1)C(=O)[O-]</smiles> is a pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is a conjugate base of a picolinic acid.
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</smiles> is 1-[(4R,7S,8S)-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>CC[N+](C)(C)CC1=CC=CC=C1Br</smiles> is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent.
The molecule <smiles>CCCCCCCCCCCCCC(CC(=O)O)O</smiles> is a long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. It is a long-chain fatty acid, a 3-hydroxy fatty acid and a hydroxypalmitic acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 3-hydroxypalmitate.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCCCCC(=O)[O-])CCCCCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 22-hydroxydocosanoic acid.
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</smiles> is 1-[(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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)F</smiles> is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCC1=NC=CC(=C1)C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O</smiles> is a nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. It derives from a NADH.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP.
The molecule <smiles>CCCC(=O)NC(=O)c1ccccc1</smiles> is N-butyrylbenzamide. Its functional parent is benzamide. It is also related to or classified as N-acylamide.
The molecule <smiles>C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)COP(=O)(O)O)O</smiles> is a member of muramic acids. It has a role as an Escherichia coli metabolite. It derives from a N-acetylmuramic acid. It is a conjugate acid of a N-acetylmuramate 6-phosphate.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> is 1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(NCCCC[C@H](N)C(O)=O)C(O)=O</smiles> is A L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCN)O)O)O</smiles> is a glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is a glycoside and a monosaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyltaurine(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a human metabolite and a mouse metabolite. It derives from a hexacosanoic acid.
The molecule <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C</smiles> is N-[(2S,4aS,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-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>CC(C)CCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC</smiles> is a sulfonamide, a member of pyrimidines and a primary alcohol. It has a role as an antihypertensive agent and an endothelin receptor antagonist.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (4R,7R,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)CO)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, an amino trisaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a dipalmitoyl phosphatidylglycerol in which the stereocentre of the acylated glycerol portion has R-configuration. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-).