mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O</smiles> is a 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid. It is a conjugate base of a (R)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (S)-2-hydroxyoctadecanoate.
The molecule <smiles>COC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\\CCO</smiles> is a methyl ester derived from tuberonic acid. It has a role as a plant metabolite. It is a methyl ester, a member of cyclopentanones, a primary alcohol and a homoallylic alcohol. It derives from a tuberonic acid.
The molecule <smiles>OC(=O)c1cc(O)ccc1NC(=O)\C=C\c1ccc(O)cc1</smiles> is Avenanthramide A. It is a conjugate acid of avenanthramide A(1-). It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3NCCC3)=O</smiles> is A carboxylic ester resulting from the formal condensation of the hydroxy group of aculene C with the carboxylic acid group of L-proline. It is a sesquiterpenoid isolated from the fungus Aspergillus aculeatus. It has the role of Aspergillus metabolite. Its functional parent is aculene C.  It is also related to or classified as carboxylic ester . It is also related to or classified as sesquiterpenoid, carbobicyclic compound, L-proline derivative.
The molecule <smiles>C=1CC[C@H]([C@]2(C1CC[C@@H](C2)C(C)=C)C)C</smiles> is A member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer).  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes, polycyclic olefin.
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O</smiles> is a polyamide that is an oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier. It contains a L-lysine residue.
The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\C(O2)=C\CO</smiles> is the conjugate base of clavulanic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[Md]</smiles> is mendelevium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)O</smiles> is a 2-lysophosphatidic acid. It has a role as a mitogen and a human metabolite. It derives from an octadec-9-enoic acid.
The molecule <smiles>O=[O+]</smiles> is dioxygen(.1+). It is also related to or classified as diatomic oxygen, inorganic radical cation.
The molecule <smiles>C=1(C(NC=2C=C(C=CC2)C(O)=O)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is A monocarboxylic acid resulting from the replacement of the 3'-methyl group of the phenyl ring of torasemide by a carboxy group. It is a metabolite of torasemide. It has the role of drug metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is torasemide.     It is also related to or classified as N-sulfonylurea . It is also related to or classified as benzoic acids, monocarboxylic acid, aminopyridine, secondary amino compound.
The molecule <smiles>Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1</smiles> is A member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has the role of bacterial metabolite.  It is also related to or classified as phenols . It is also related to or classified as p-quinones, tetraphenes.
The molecule <smiles>C=1C=C2C(=CC1)N(C=3N2C(=C(N3)C=4C=CC=CC4)C(C=C(C=5C(=C(C=CC5)OC)OC)[H])=O)C</smiles> is an organic heterotricyclic compound that is 9H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 9 by phenyl, 2,3-dimethoxycinnamoyl, and methyl groups, respectively. It is a potent activator of osteoblast differentiation. It has the role of osteogenesis regulator. It is also related to or classified as organic heterotricyclic compound, benzenoid aromatic compound, aromatic ether.
The molecule <smiles>CCC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C)OC(=O)C)C</smiles> is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an acetate ester, an organic heterotetracyclic compound, a member of pyridines and a sesquiterpenoid.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)C5=CC6=C(NC=C6C[C@@H]7NC(=O)[C@@H]8CCCN8C7=O)C=C5)CCC2</smiles> is Aspergilazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C(O)=O</smiles> is A  1-ribosyltriazole that is ribavirin in which the carbamoyl group at position 3 is replaced by a carboxy group. It is a catabolite and impurity of ribavirin. It has the role of impurity. It has the role of drug metabolite. It is a conjugate acid of ribavirin carboxylate. It is also related to or classified as monocarboxylic acid, aromatic carboxylic acid, 1-ribosyltriazole.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)CO)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked (1->3), (1->4) and (1->3) respectively, with an alpha-L-fucose residue linked (1->2) to the galactose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is also related to or classified as dichlorobenzene . It is also related to or classified as aryl sulfide, monochlorobenzenes, imidazole antifungal drug, conazole antifungal drug, imidazoles.
The molecule <smiles>C=1C2=C(C=C(C1)OCC3CO3)OC=4C(=C2C=5C=CC=CC5C(=O)OCC6CO6)C=CC(C4)=O</smiles> is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has the role of fluorescent probe. Its functional parent is fluorescein (acid form). It is also related to or classified as epoxide . It is also related to or classified as aromatic ether, benzoate ester, xanthene dye.
The molecule <smiles>CCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)O</smiles> is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate.
The molecule <smiles>C=1C=2OC(C3=CC=C(C(=C3)O)OC)C(C(=O)C2C(=CC1O)O)O</smiles> is taxifolin 4'-methyl ether. Its functional parent is taxifolin. It is also related to or classified as secondary alpha-hydroxy ketone .    It is also related to or classified as dihydroflavonols . It is also related to or classified as monomethoxyflavanone, tetrahydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C([C@@H](C(=O)[O-])N)C(=O)N</smiles> is an optically active form of asparaginate having L-configuration. It is an asparaginate and a L-alpha-amino acid anion. It is a conjugate base of a L-asparagine. It is an enantiomer of a D-asparaginate.
The molecule <smiles>O=C1N([C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC(C)C)C</smiles> is Cyclo(D-N-methyl-Leu-L-Trp). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside III.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>C(/C=C/C=C\C/C=C\CCCCC)=C\[C@@H]([C@H](CCCC([O-])=O)O)O</smiles> is A dihydroxyicosatetraenoate  that is the conjugate base of (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate . It is also related to or classified as leukotriene anion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tridecaprenyl diphosphate(3-).
The molecule <smiles>[CH3-]</smiles> is a hydrocarbyl anion. It is a conjugate base of a methane. It is a conjugate acid of a methanediide.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)O)CCC(=O)O)=O)CCC(=O)O)C(=O)C(CC(=O)O)(CC(O)=O)O</smiles> is A dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a beta-citryl group. Its functional parent is citric acid. Its functional parent is Glu-Glu. It is a conjugate acid of beta-citryl-L-glutamyl-L-glutamate. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N</smiles> is a tripeptide composed of L-valine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine and a L-proline.
The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO</smiles> is A glycoside consisting of D-glyceric acid having an alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. Its functional parent is D-glyceric acid. It is a conjugate acid of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate. It is also related to or classified as glycoside . It is also related to or classified as 3-hydroxy carboxylic acid, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O=C1C(=C(O)[C@@]2(C=3C(O)=C(C)C(=C(C3O[C@@]2(C1)OCC)C(=O)C)O)C)C(=NCCCC(=O)OCC)C</smiles> is Usenamine F. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C</smiles> is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.
The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C</smiles> is coproporphyrin I. It has the role of human metabolite. It is a conjugate acid of coproporphyrin I(4-). It is also related to or classified as coproporphyrin.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6R,7S,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO</smiles> is A glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. Its functional parent is octanoic acid. Its functional parent is D-glyceric acid. It is a conjugate acid of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate. It is also related to or classified as glycoside . It is also related to or classified as O-acyl carbohydrate, 3-hydroxy carboxylic acid, disaccharide derivative.
The molecule <smiles>CCCCC/C=C\\C=C\\C(C/C=C\\CCCCCCC(=O)O)OO</smiles> is a hydroperoxyicosatrienoic acid that is (8Z,12E,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 11. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoate.
The molecule <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O</smiles> is A naturally occurring 27-amino acid peptide found in swine. It is also related to or classified as secretin .
The molecule <smiles>CNC([O-])=O</smiles> is the conjugate base of methylcarbamic acid; major microspecies at pH 7.3. Its functional parent is carbamate. It is also related to or classified as amino-acid anion.
The molecule <smiles>CC1=C(C=CC=C1N)N</smiles> is a diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has a role as a mutagen. It is a diamine and a primary amino compound. It derives from a hydride of a toluene.
The molecule <smiles>O(C[C@@H](COP(OC[C@@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH group of  (R,S)-glycero-1-phospho-(3'-(9Z-octadecenoyl)-1'-glycerol); major species at pH 7.3. It is also related to or classified as (R,S)-glycero-1-phospho-(3'-acyl-1'-glycerol)(1-) .
The molecule <smiles>NC(=O)C(=O)CCC(O)=O</smiles> is 4-oxoglutaramic acid. Its functional parent is glutaramic acid. It is a conjugate acid of 4-oxoglutaramate. It is also related to or classified as 4-oxo monocarboxylic acid.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C([O-])=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is also related to or classified as steroid acid anion.
The molecule <smiles>CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O</smiles> is a benzimidazole that is benzimidazol-2-one substituted at position 4 by a 3-(tert-butylamino)-2-hydroxypropoxy group. It has a role as a beta-adrenergic antagonist. It is a member of benzimidazoles, an aromatic ether, a secondary amino compound and a secondary alcohol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprising ten deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
The molecule <smiles>C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O</smiles> is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is produced by the diatomic algal Pseudo-nitzschia. It is an analogue of kainic acid and a neurotoxin which causes amnesic shellfish poisoning (ASP). It has the role of neurotoxin. It has the role of neuromuscular agent. It has the role of hapten. It has the role of marine metabolite. It has the role of algal metabolite. It is a conjugate acid of domoate(2-). It is also related to or classified as tricarboxylic acid, pyrrolidinecarboxylic acid, non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O</smiles> is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as an antimalarial, a muscle relaxant and a non-narcotic analgesic. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan.
The molecule <smiles>C(CCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](OO)CCCCC)O)O)([O-])=O</smiles> is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoate.
The molecule <smiles>C1=NC(=C2C(=N1)NC(=O)N2)N</smiles> is a oxopurine that is adenine bearing a single oxo substituent at position 8. It has a role as a human metabolite. It is a member of 6-aminopurines, an oxopurine and a nucleobase analogue. It derives from an adenine. It is a tautomer of an 8-hydroxyadenine.
The molecule <smiles>CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C</smiles> is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl</smiles> is an aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. It has the role of ion transport inhibitor. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It has the role of loop diuretic. Its functional parent is acetic acid. It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, aromatic ether, aromatic ketone.
The molecule <smiles>C1C[C@@H]([C@@H](C[C@H]1C(=O)O)O)O</smiles> is a hydroxy monocarboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate.
The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(OC)=C(O)C(=C2)CC=C(C)C)C(=C1O)C3=CC=C(OC)C=C3</smiles> is Terrelactone A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@H](OC(CCCC(=O)O)=O)(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C)CC(=O)[O-]</smiles> is glutaryl-L-carnitine-d6.  It is also related to or classified as O-glutaroyl-L-carnitine . It is also related to or classified as deuterated compound.